mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C</smiles> is a member of the class of hexahydronaphthalenes that is lovastatin in which the 2-methylbutyrate ester moiety has been replaced by a 2,2-dimethylbutyrate ester group. It is used as a cholesterol-lowering and anti-cardiovascular disease drug. It has a role as an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor and a prodrug. It is a delta-lactone, a fatty acid ester, a statin (semi-synthetic) and a member of hexahydronaphthalenes. It derives from a lovastatin.
The molecule <smiles>Oc1ccccc1CC([O-])=O</smiles> is the monocarboxylic acid anion formed from (2-hydroxyphenyl)acetic acid by loss of a proton from the carboxy group; major microspecies at pH 7.3. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=C(N=C(N=C1OC)NC(NS(C2=C(C=CC=C2)C(OCC)=O)(=O)=O)=O)Cl</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of chlorimuron with ethanol. A proherbicide for chloimuron, it is used as herbicide for the control of broad-leaved weeds in peanuts, soya beans, and other crops. It has the role of proherbicide. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor. It has the role of agrochemical. Its functional parent is chlorimuron. It is a conjugate acid of chlorimuron-ethyl(1-). It is also related to or classified as ethyl ester .     It is also related to or classified as N-sulfonylurea . It is also related to or classified as aromatic ether, organochlorine pesticide, pyrimidines, sulfamoylbenzoate.
The molecule <smiles>CNC1CCCCC1</smiles> is A secondary aliphatic amine having methyl and cyclohexyl as the two alkyl groups. It has the role of human xenobiotic metabolite. It is also related to or classified as secondary aliphatic amine .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N)O</smiles> is a tripeptide composed of L-threonine, L-alanine, and L-histidine joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-histidine and a L-alanine.
The molecule <smiles>COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> is an amino tetrasaccharide that is the 9-(methoxycarbonyl)-1-nonyl derivative of the Lewis Y polysaccharide. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>C1(O)=C2C(C(C=3C(=CC=CC3O)C2=O)=O)=C(O)C4=C1C[C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])(CC)O</smiles> is an anthracyline cation that is the conjugate acid of 13-deoxycarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate acid of 13-deoxycarminomycin. It is also related to or classified as anthracycline cation.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/CO)/C)C</smiles> is a diterpenoid that is geranylgeraniol carrying an additional hydroxy substituent at position 18. It has a role as an antibacterial agent, an antineoplastic agent, an apoptosis inducer, an anti-ulcer drug, a plant metabolite, a nephroprotective agent and a vulnerary. It is a primary alcohol and a diterpenoid.
The molecule <smiles>Oc1ccc2nccc(O)c2c1</smiles> is quinoline substituted by hydroxy groups at the 4- and 6-positions. It is the product of 5-hydroxytryptophan metabolism, via monoamine oxidase catalysed conversion of 5-hydroxykynurenamine. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as dihydroxyquinoline.
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)CC(=O)C4=CC=CC=C4N)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-aminobenzoylacetic acid. It has a role as a bacterial metabolite. It is a conjugate acid of a 2-aminobenzoylacetyl-CoA(4-).
The molecule <smiles>C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A quercetin O-glycoside that is quercetin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has the role of antioxidant. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of antileishmanial agent. It has the role of EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor. It has the role of plant metabolite. It is a conjugate acid of quercitrin-7-olate. It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as monosaccharide derivative, quercetin O-glycoside.
The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C)OC[C@H]1C)C)OC)C</smiles> is (4R,7R,8R)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N</smiles> is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, amino, and phenyl groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish. It has a role as a carcinogenic agent and a mutagen. It is an imidazopyridine and a primary amino compound.
The molecule <smiles>CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)CN3CCOCC3</smiles> is 6-methyl-2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester. It is also related to or classified as amino acid amide.
The molecule <smiles>C[C@H](O)CO</smiles> is (S)-propane-1,2-diol. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as propane-1,2-diol .
The molecule <smiles>S(OCCCCCCCC/C=C/CCCCCCCC(OCCCC)=O)(O)(=O)=O</smiles> is Butyl oleate sulfate. It is also related to or classified as fatty acid ester .
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a keratolytic drug, an antineoplastic agent, an antioxidant, a signalling molecule, a retinoid X receptor agonist, an anti-inflammatory agent, an AP-1 antagonist, a retinoic acid receptor agonist and a human metabolite. It is a conjugate acid of an all-trans-retinoate.
The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C</smiles> is a member of the class of coumarins that is 4-methylumbelliferone in which the hydroxyl hydrogen is replaced by a butyryl group. It has a role as a chromogenic compound. It is a member of coumarins and a butyrate ester. It derives from a 4-methylumbelliferone.
The molecule <smiles>CC\N=C(/N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)C(\N)=N\CC</smiles> is A substituted diphenylfuran in which two N-ethylamidino substituents are located at the two para-positions on the phenyl rings. It is also related to or classified as carboxamidine . It is also related to or classified as substituted diphenylfuran.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(4-chlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2</smiles> is a benzodioxine that is 2,3-dihydro-1,4-benzodioxine bearing a [(2',6'-dimethoxyphenoxy)ethylamino]methyl group at position 2. An alpha1A-adrenergic selective antagonist. It has a role as an alpha-adrenergic antagonist. It is a benzodioxine, a secondary amino compound and an aromatic ether. It is a conjugate base of a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+).
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C(=O)[O-])Cl)C(=O)NCC(O)=O)C(O)=O</smiles> is product of glutathion transfer onto dichloroacette (DCA), catalyzed by GSTZ1. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a 12(S)-HPE(8,10,14)TrE(1-).
The molecule <smiles>CC(=O)O[C@H]([C@H]1C2=C(C3=C(C=C2CCN1C)OCO3)OC)C4=C(C(=C(C=C4)OC)OC)C=O</smiles> is a benzylisoquinoline alkaloid that is 3-O-acetyl-4'-O-demethylpapaveroxine in which the phenolic hydroxy group has been converted to the corresponding methyl ether. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has a role as a plant metabolite. It is a cyclic acetal, a benzylisoquinoline alkaloid, an acetate ester, a member of benzaldehydes, an organic heterotricyclic compound, an aromatic ether and a tertiary amino compound. It derives from a 3-O-acetyl-4'-O-demethylpapaveroxine.
The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O</smiles> is a naphthoic acid that is 2-naphthoic acid substituted by hydroxy groups at positions 1 and 4. It has a role as an Escherichia coli metabolite. It is a dihydroxy monocarboxylic acid, a naphthoic acid, a member of naphthalenediols and a naphthohydroquinone. It derives from a 2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoate.
The molecule <smiles>NC(N)=S</smiles> is the simplest member of the thiourea class, consisting of urea with the oxygen atom substituted by sulfur. It has the role of antioxidant. It has the role of chromophore. Its functional parent is urea. Its functional parent is carbonothioic O,O-acid. It is also related to or classified as ureas, thioureas, one-carbon compound.
The molecule <smiles>C(CCNC(=O)CN)C[C@@H](C(=O)O)N</smiles> is a L-lysine derivative with a glycyl group at the N(6)-position. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[C@]12([H])[C@@]3([H])[C@@]([H])(C4=C(CC3)C=C(O)C=C4)CC[C@@]1([C@H](CC2)O)C.[C@@]12([C@@]([C@@]3(C(=CC(=O)CC3)CC1)C)(CC[C@]4([C@]2(CC[C@@H]4O)[H])C)[H])[H]</smiles> is Bothermon. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>COC1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)Cl</smiles> is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-methoxyphenyl, trifluoromethyl and 4-chlorophenyl groups, respectively. Unlike many members of the diaryl heterocycle class of cyclooxygenase (COX) inhibitors, SC-560 is selective for COX-1. It has a role as a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an apoptosis inducer, an antineoplastic agent and an angiogenesis modulating agent. It is a member of pyrazoles, an organofluorine compound, an aromatic ether and a member of monochlorobenzenes.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NS(=O)(=O)O)O</smiles> is an N-acyl-L-tyrosine obtained by replaceing one of the amino hydrogens with a sulfo group. It derives from a sulfamic acid.
The molecule <smiles>CN1C=C(C(=N1)C(=O)NC2=NC=CS2)Br</smiles> is 4-bromo-1-methyl-N-(2-thiazolyl)-3-pyrazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an optically active form of 15-HETE having 15(R)-configuration. It is a conjugate acid of a 15(R)-HETE(1-). It is an enantiomer of a 15(S)-HETE.
The molecule <smiles>C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COC[C@H]3OCCC3)Cl)=O</smiles> is A 2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione that has S configuration. It is also related to or classified as 2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione .
The molecule <smiles>CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid and the anilino group of 4-methoxy-3-(4-methylpiperazin-1-yl)aniline. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It is a N-alkylpiperazine, a N-arylpiperazine, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a GR 127935(1+).
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@@]([C@]3(CCC(=O)O)O)(C)O)CCC(=O)O.[Fe]</smiles> is a metallochlorin that is ferroheme b which is trans-dihydroxylated at positions 5 and 6. It is a dicarboxylic acid, a diol, a ferroheme, a metallochlorin and a tertiary alcohol. It derives from a ferroheme b. It is a conjugate acid of a heme d trans-diol(2-).
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C(=O)[O-])/C)/C)/C)C</smiles> is a polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E)-geranylgeranic acid; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a (2E,6E,10E)-geranylgeranic acid.
The molecule <smiles>F[H]</smiles> is A diatomic molecule containing covalently bonded hydrogen and fluorine atoms. It is a conjugate acid of fluoride. It is also related to or classified as hydrogen halide . It is also related to or classified as mononuclear parent hydride.
The molecule <smiles>[NH3+]CCO.CC(Cc1cc(C)cc(=O)n1[O-])CC(C)(C)C</smiles> is an organoammonium salt that is the ethanolamine salt of piroctone. It has the role of antiseborrheic. It has the role of drug allergen. It is also related to or classified as organoammonium salt, hydroxypyridone antifungal drug.
The molecule <smiles>C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COC[C@@H]3OCCC3)Cl)=O</smiles> is A 2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione that has R configuration. It is also related to or classified as 2-{2-chloro-4-(methylsulfonyl)-3-[(tetrahydrofuran-2-ylmethoxy)methyl]benzoyl}cyclohexane-1,3-dione .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is an alkane consisting of an unbranched chain of 25 carbon atoms. It has a role as a semiochemical and a plant metabolite.
The molecule <smiles>C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl</smiles> is a tertiary alcohol that is DDT in which the benzylic hydrogen has been replaced by a hydroxy group. It is an organochlorine acaricide, a member of monochlorobenzenes and a tertiary alcohol. It derives from a DDT.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O</smiles> is a disaccharide that is D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside.
The molecule <smiles>OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is the furanose form of D-fructuronic acid. Its functional parent is D-fructofuranose. It is a conjugate acid of D-fructofuranuronate. It is also related to or classified as D-fructuronic acid.
The molecule <smiles>NS(=O)(=O)c1cc(F)cc(F)c1</smiles> is 3,5-difluorobenzenesulfonamide. Its functional parent is 1,3-difluorobenzene. It is also related to or classified as sulfonamide .
The molecule <smiles>[C@H]1([C@@]2(C(=C([C@]1([C@@H](C([C@@H]2C)=C)C)C)C)C)C)C</smiles> is A carbobicyclic compound that is bicyclo[3.2.1]oct-6-ene which is substituted by a methylene group at position 3 and by methyl groups at the 1,2,4,5,6,7, and 8-anti positions. It is the major volatile component released by the rhizobacterium Serratia odorifera. It has the role of bacterial metabolite.  It is also related to or classified as sesquiterpene . It is also related to or classified as volatile organic compound, carbobicyclic compound, olefinic compound.
The molecule <smiles>C1=CC(=CC=C1C(=[NH2+])N)OCCCCCOC2=CC=C(C=C2)C(=[NH2+])N</smiles> is a carboxamidinium ion obtained by protonation of both amindino groups of pentamidine. It is a conjugate acid of a pentamidine.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is an allergenic amino pentasaccharide which constitutes the minimal structural unit for eliciting sea squirt allergy in the skin of susceptible patients. It has the role of carbohydrate allergen. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>C1(C(C(CCC1)=O)C(=O)C2=C(C(=C(C=C2)S(C)(=O)=O)COCC3OCCC3)Cl)=O</smiles> is A beta-triketone that is 2-benzoylcyclohexane-1,3-dione in which the benzoyl group is substituted at positions 2, 3, and 4 by chlorine, (tetrahydrofuran-2-ylmethoxy)methyl, and methylsulfonyl groups, respectively.   It is also related to or classified as ether .  It is also related to or classified as sulfone . It is also related to or classified as beta-triketone, cyclohexanones, oxolanes, aromatic ketone, monochlorobenzenes.
The molecule <smiles>CCCCC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an EET obtained by formal epoxidation of the 11,12-double bond of arachidonic acid. It has a role as a mouse metabolite and a xenobiotic metabolite. It is a conjugate acid of an 11,12-EET(1-).
The molecule <smiles>NCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of glycine. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of glycyl-AMP(1-). It is also related to or classified as glycine derivative, purine ribonucleoside 5'-monophosphate.
The molecule <smiles>OC(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is (S)-[10]-Gingerol.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, beta-hydroxy ketone.
The molecule <smiles>CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C</smiles> is a quinolinemonocarboxylic acid that is quinoline-3-carboxylic acid which is substituted by a 4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl group at position 2. It is a quinolinemonocarboxylic acid, an imidazolone and a monocarboxylic acid.
The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)OC(C)=O)C1=CC(=O)OC1</smiles> is an acetate ester that is strophanidin acetylated at the 3beta-hydroxy group. It has the role of anti-arrhythmia drug. Its functional parent is strophanthidin. It is also related to or classified as acetate ester .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9S,10S)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C(=CC=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydro-beta-NADP; major species at pH 7.3. It is a conjugate base of a 2-hydro-beta-NADP.
The molecule <smiles>C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO</smiles> is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9R diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols.
The molecule <smiles>P(OCC(O)C([O-])=O)([O-])(=O)O</smiles> is A phosphoglycerate obtained by deprotonation of the carboxy group and one of the phosphate OH groups of 3-phosphoglyceric acid. It is a conjugate acid of 3-phosphoglycerate(3-). It is also related to or classified as 3-phosphoglycerate, phosphoglycerate.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a linoleic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine(1-).
The molecule <smiles>CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O</smiles> is a semisynthetic opioid of formula C18H21NO4 that is derived from thebaine. It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has a role as an opioid analgesic, a mu-opioid receptor agonist and an antitussive. It is an organic heteropentacyclic compound and a semisynthetic derivative. It derives from a thebaine. It is a conjugate base of an oxycodone(1+). It derives from a hydride of a morphinan.