mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC(NN=C2CCC(CC2)C2=CC=CC=C2)=C2C=CC=CC2=N1</smiles> is A member of the class of aminoquinolines that is quinoline substituted by methyl and 2-(4-phenylcyclohexylidene)hydrazinyl groups at positions 2 and 4, respectively. It inhibits ROS production.  It is also related to or classified as aminoquinoline . It is also related to or classified as hydrazone . It is also related to or classified as benzenes.
The molecule <smiles>C1=CC(=NC(=C1)C(=O)O)C(=O)O</smiles> is a pyridinedicarboxylic acid carrying two carboxy groups at positions 2 and 6. It has a role as a bacterial metabolite. It is a conjugate acid of a dipicolinate(1-).
The molecule <smiles>CC(=C)C1CC\C(C)=C\CC\C(C)=C\C1</smiles> is germacrene A.  It is also related to or classified as sesquiterpene . It is also related to or classified as germacrene.
The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC=CC=C3)C=CC(OC)=C2</smiles> is 7-Methoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O)O)O)O)O)O)O)O)O)O)O</smiles> is a trisaccharide consisting of alpha-D-glucopyranose, alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Glcp-(1->6)-alpha-D-Galp.
The molecule <smiles>[H][C@@]12CC[C@@]34C[C@@H](C)[C@@H](CC[C@]3([H])[C@@]1(C)CCCC2(C)C)C4</smiles> is kaurane. It is also related to or classified as diterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)OC)OC)C/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</smiles> is a ubiquinone having a side chain of 10 isoprenoid units. In the naturally occurring isomer, all isoprenyl double bonds are in the E- configuration. It has a role as a human metabolite and an antioxidant.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose consisting of alpha-D-mannose having a beta-D-mannosyl residue attached at the 2-position. It is also related to or classified as glycosylmannose.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-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-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(/C=C/CC(=O)[O-])C(=O)C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-oxohept-4-ene-1,7-dioic acid; major species at pH 7.3. It is a conjugate base of a 2-oxohept-4-ene-1,7-dioic acid. It is a tautomer of a 2-hydroxyhepta-2,4-dienedioate.
The molecule <smiles>NCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A disaccharide derivative consisting of a alpha-D-mannosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a beta-D-mannosyl residue. Its functional parent is beta-D-Manp-(1->2)-alpha-D-Manp. It is also related to or classified as glycoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CC(=O)O[C@H]([C@H]1C2=C(C3=C(C=C2CCN1C)OCO3)O)C4=C(C(=C(C=C4)OC)OC)C=O</smiles> is a benzylisoquinoline alkaloid that is 8-hydroxy-2-methyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisoquinoline which is substituted at the 1-pro-R position by an (acetyloxy)(2-formyl-3,4-dimethoxyphenyl)methyl group. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid, a cyclic acetal, an acetate ester, a phenol, a member of benzaldehydes, an organic heterotricyclic compound and a tertiary amino compound.
The molecule <smiles>NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12</smiles> is chlorthalidone.  It is also related to or classified as sulfonamide . It is also related to or classified as isoindoles, monochlorobenzenes.
The molecule <smiles>FC1=CC=C(CN2N=C(C(=O)NC34CC5CC(C3)CC(C4)C5)C=6C2=CC=CC6)C=C1</smiles> is AKB48 N-(4-fluorobenzyl) analog. It is also related to or classified as indazoles, aromatic amide.
The molecule <smiles>CC[C@](O)(C(C)=O)C(O)=O</smiles> is A 3-oxo monocarboxylic acid that is butanoic acid in which the hydrogens at position 2 are replaced by an acetyl and a hydroxy group (the S enantiomer). Its functional parent is butyric acid. It is a conjugate acid of (S)-2-acetyl-2-hydroxybutanoate. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as 2-Aceto-2-hydroxybutanoate . It is also related to or classified as 3-oxo monocarboxylic acid, hydroxy monocarboxylic acid.
The molecule <smiles>c1cnc2ncccc2c1</smiles> is A naphthyridine in which the nitrogens are situated at positions 1 and 8. It is also related to or classified as naphthyridine .
The molecule <smiles>C12=C3C(=CC=C1C=CC4=C2C=C(C=C4)O)C=CC=C3</smiles> is A hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 2 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene and a weak xenoestrogen. It has the role of xenobiotic metabolite. It has the role of xenoestrogen. It is also related to or classified as hydroxybenzo[c]phenanthrene.
The molecule <smiles>CCC(C)CCCC(C)CCCC(C)C</smiles> is A sesquiterpene that is dodecane substituted by methyl groups at positions 2, 6 and 10. It has the role of plant metabolite. It is also related to or classified as alkane . It is also related to or classified as sesquiterpene .
The molecule <smiles>[C-]#[N+][Se]</smiles> is a hydracid and a one-carbon compound. It is a conjugate acid of a carbidoselenidonitrate(1-). It is a tautomer of a (methylidyneammoniumyl)selanide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-galactopyranoside. It is an amino disaccharide, a member of acetamides and an alpha-D-galactoside. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-galactose.
The molecule <smiles>O1[C@@H](CC2=C1C=C3OC(=O)C=CC3=C2)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)(C)C</smiles> is A member of the class of psoralens that is (-)-marmesin in which the hydroxy hydrogen is replaced by a beta-D-glucosyl residue. It has the role of antioxidant. It has the role of P450 inhibitor. It has the role of plant metabolite. Its functional parent is nodakenetin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as psoralens, monosaccharide derivative.
The molecule <smiles>CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C</smiles> is (1R)-trans-imiprothrin. Its functional parent is (+)-trans-chrysanthemic acid.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as cyclopropanecarboxylate ester.
The molecule <smiles>C1=CC=C(C=C1)C/C(=N/OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an aralkylglucosinolate that is the conjugate base of glucotropeolin; major species at pH 7.3. It is a conjugate base of a glucotropeolin.
The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC=C(OC)C=C3)C(O)=C(O)C(O)=C2</smiles> is 5,6,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(CCC/C=C\\C[C@@H](CCCCCCO)O)CCCC(=O)[O-]</smiles> is a hydroxy fatty acid anion that is the conjugate base of (9Z,12R)-12,18-dihydroxyoctadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9Z,12R)-12,18-dihydroxyoctadecenoic acid.
The molecule <smiles>O\C(=C\C=C/C(=O)c1ccccc1[O-])C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phenol groups of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as hydroxy monocarboxylic acid anion, phenolate anion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl groups are both specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>CC/C=C\\C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5Z)-octadienoic acid It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5Z)-octadienoyl-CoA(4-).
The molecule <smiles>CC(=O)NO</smiles> is A member of the class of acetohydroxamic acids that is acetamide in which one of the amino hydrogens has been replaced by a hydroxy group. It has the role of EC 3.5.1.5 (urease) inhibitor. It has the role of algal metabolite. Its functional parent is acetamide. It is also related to or classified as acetohydroxamic acids.
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)[O-])O</smiles> is 1,2-dioleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is also related to or classified as phosphatidylinositol 36:2(1-) . It is also related to or classified as 1-acyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) .
The molecule <smiles>C1=CC(=CC=2C(=CNC12)CCNC(C)=O)O</smiles> is an N-acylserotonin resulting from the formal condensation of the primary amino group of serotonin with the carboxy group of acetic acid. It has the role of tropomyosin-related kinase B receptor agonist. It has the role of antioxidant. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as N-acylserotonin .  It is also related to or classified as phenols . It is also related to or classified as acetamides.
The molecule <smiles>C12=C(NC(=O)N=C1NC(=O)N2)[O-].[Na+]</smiles> is monosodium urate (MSU) or uric acid is the aetiological agent of the acute inflammatory condition gout. It is an organic molecular entity and an imidazopyrimidine.
The molecule <smiles>O=C1OC(=O)c2ccccc12</smiles> is the cyclic dicarboxylic anhydride that is the anhydride of phthalic acid. It has the role of allergen. It is also related to or classified as cyclic dicarboxylic anhydride, 2-benzofurans.
The molecule <smiles>C12=C3C(=CC=C1C=CC4=C2C=CC=C4)C=CC=C3</smiles> is an ortho-fused polycyclic arene resulting from the symmetrical fusion of the C1-C2 bonds of two naphthalene units. It is also related to or classified as benzenoid aromatic compound, ortho-fused polycyclic arene.
The molecule <smiles>C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CCCC2)cc1)c1ccc(O)cc1</smiles> is A chromanol that is chroman-6-ol which is substituted at positions 2, 3, and 4 by p-(2-pyrrolidin-1-ylethoxy)phenyl, p-hydroxyphenyl, and methyl groups, respectively (the 2R,3R,4S diastereoisomer). It is also related to or classified as chromanol, N-alkylpyrrolidine.
The molecule <smiles>C([C@H](C(=O)[O-])[NH3+])O</smiles> is a serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of D-serine. It is an enantiomer of a L-serine zwitterion. It is a tautomer of a D-serine.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCNC1=NC(=NC(=N1)OC)NCC</smiles> is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by an ethyl group. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-methoxy-1,3,5-triazine-2,4-diamine.
The molecule <smiles>CC#C</smiles> is propyne.  It is also related to or classified as alkyne . It is also related to or classified as terminal acetylenic compound . It is also related to or classified as gas molecular entity.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O</smiles> is 2-carboxy-D-arabinitol 1,5-bisphosphate. Its functional parent is 2-carboxy-D-arabinitol. Its functional parent is D-ribonic acid. It is also related to or classified as ribonic acid phosphate.
The molecule <smiles>C12=C3C(=CC=C1C=CC4=C2C=CC(=C4)O)C=CC=C3</smiles> is A hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 3 has been replaced by a hydroxy group. It has the role of xenobiotic metabolite. It is also related to or classified as hydroxybenzo[c]phenanthrene.
The molecule <smiles>C1=C(C=C(C2=C1C(=O)C(=O)C(=C2O)C3=C(C4=C(C=C(C=C4O)O)C(=O)C3=O)O)O)O</smiles> is a ring assembly compound consisting of two flaviolin units joined by a 3,3'-linkage. It derives from a flaviolin. It is a conjugate acid of a 3,3'-biflaviolin 2,2'-diolate.
The molecule <smiles>C1C2(CN1CC3=CC4=C(C=C3)OCO4)[C@@H]([C@H](N2CC5=CC=CC=C5)CO)C6=CC=CC=C6</smiles> is [(2S,3R)-6-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1-(phenylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC#C</smiles> is A terminal acetylenic compound that is butane carrying a triple bond at position 1. It is also related to or classified as alkyne . It is also related to or classified as terminal acetylenic compound .
The molecule <smiles>C[C@H](N)CO</smiles> is A 2-aminopropan-1-ol that has S-configuration. It is also related to or classified as 2-aminopropan-1-ol .
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@H](C/C=C\\C3=N[C@@H](CCC(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)CS3)C)C(C)(C)C</smiles> is an aprotoxin having the common aprotoxin cyclodepsipeptide skeleton with a double bond in the polyketide unit. It is isolated from Lyngbya bouillonii and exhibits cytotoxic activity against several cancer cell lines derived from colon, cervix, and bone. It has a role as a metabolite and an antineoplastic agent.
The molecule <smiles>C=1C(OC2=C(C1)C=C([C@@H](O)[C@H](O)C(O)(C)C)C(=C2)OC)=O</smiles> is A member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1,2,3-trihydroxy-3-methylbutyl group (the 1R,2S stereoisomer). Originally isolated from the roots of Angelica pubescens, angelitriol shows strong inhibitory effects on human platelet aggregation. It has the role of platelet aggregation inhibitor. It has the role of plant metabolite. It is also related to or classified as coumarins, triol, aromatic ether.
The molecule <smiles>CN1CCC[C@@H]1CC(C)=O</smiles> is A 1-(1-methylpyrrolidin-2-yl)acetone that has R configuration. It is a pyrrolidine alkaloid found in the coca plant, Erythroxylum coca. It has the role of plant metabolite.  It is also related to or classified as 1-(1-methylpyrrolidin-2-yl)acetone . It is also related to or classified as pyrrolidine alkaloid.
The molecule <smiles>C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O</smiles> is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of benzyl alcohol. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). It has a role as a xenoestrogen and a xenobiotic metabolite. It derives from a benzyl alcohol.
The molecule <smiles>C[C@@H](N)CO</smiles> is A 2-aminopropan-1-ol that has R-configuration. It is also related to or classified as 2-aminopropan-1-ol .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo(pyridin-4-yl)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O</smiles> is a C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and development. Initially identified in Gibberella fujikuroi, it differs from gibberellin A1 in lacking an OH group at C-2 (gibbane numbering). It has a role as a plant metabolite and a mouse metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A20(1-).
The molecule <smiles>c1ccc2c(c1)ccc1c3ccccc3ccc21</smiles> is an ortho-fused polycyclic arene found commonly in the coal tar. It has the role of plant metabolite. It is also related to or classified as ortho-fused polycyclic arene.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34</smiles> is lysergol esterified with cyclohexanecarboxylic acid. It is also related to or classified as cyclohexanecarboxylate ester.
The molecule <smiles>C1=CC2=C(C=C1O)C(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, and 7 and a 1,5-anhydro-D-glucitol moiety at position 1. It has a role as a plant metabolite. It is a member of xanthones, a C-glycosyl compound and a polyphenol.
The molecule <smiles>CC1=C/C(=C(\\C2=CC=C(C=C2)N)/C3=CC(=C(C=C3)N)C)/C=CC1=N.Cl</smiles> is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and new fuchsin. It has a role as a histological dye and a fluorochrome. It contains a magenta II(1+).
The molecule <smiles>CCCCC(C)N</smiles> is A primary aliphatic amine that is hexane substituted by an amino group at position 2. It is also related to or classified as primary aliphatic amine .
The molecule <smiles>C1=CC(=CC=C1C[C@H](C(=O)O)N)[OH+]</smiles> is a tyrosinyl radical cation. It derives from a D-tyrosine. It is a conjugate acid of a D-tyrosinyl radical. It is an enantiomer of a L-tyrosinyl radical cation.
The molecule <smiles>O1[C@](CC2=C1C=C3OC(=O)C=CC3=C2)(C(C)(C)O)[H]</smiles> is A marmesin with R-configuration. It has the role of xenobiotic metabolite. It has the role of plant metabolite. It has the role of rat metabolite. It is also related to or classified as marmesin .
The molecule <smiles>COCC(=O)N1[C@@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> is N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCC(=O)OCCC(C)C</smiles> is a fatty acid ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with the alcoholic hydroxy group of 3-methylbutan-1-ol (isoamylol). It has a role as a metabolite and a fragrance. It derives from an isoamylol.
The molecule <smiles>O1[C@@]2([C@@]3([C@@]45[C@]([C@]6([C@]([C@@](O[C@]14[H])(C5)[H])([C@@]7([C@@](CC6)(C[C@H](OC(=O)C)CC7)[H])C)[H])[H])(C[C@@]3(OC82OC(C(C8)C)(C)C)[H])[H])[H])C</smiles> is Hippuristanolide. It is also related to or classified as steroid . It is also related to or classified as oxaspiro compound.
The molecule <smiles>C1[C@@H]([C@H](OC1O)COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-deoxy-D-ribose 5-monophosphate; major microspecies at pH 7.3. It is a conjugate base of a 2-deoxy-D-ribofuranose 5-phosphate.
The molecule <smiles>CCCCCCCCN</smiles> is an 8-carbon primary aliphatic amine. It has the role of metabolite. It is also related to or classified as primary aliphatic amine .
The molecule <smiles>CCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-tetradecanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-tetradecanoyltaurine.
The molecule <smiles>CC1(C=CC2=C(O1)C=CC(=C2O)C3=CC4=C(O3)C=C(C=C4)O)C</smiles> is a chromenol that is 2,2-dimethyl-2H-chromen-5-ol substituted by a 6-hydroxy-1-benzofuran-2-yl group at position 6. It has a role as a plant metabolite. It is a member of 1-benzofurans and a chromenol.
The molecule <smiles>O=C(N[C@@H](CCCCN)C(O)=O)[C@@H](N)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-alanine with the alpha-amino group of L-lysine. It has the role of marine metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](COC(=O)C1CCCCC1)CN2C)c34</smiles> is the hydrogenmaleate salt of O-(cyclohexanecarbonyl)lysergol. It is also related to or classified as maleate salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as docosanoyl and tetradecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a docosanoic acid and a tetradecanoic acid.
The molecule <smiles>CCCCCCN</smiles> is A 6-carbon primary aliphatic amine. It has the role of metabolite. It is also related to or classified as primary aliphatic amine .
The molecule <smiles>C1=CC=C(C=C1)[C@@H](C(=O)O)O</smiles> is a (2S)-2-hydroxy monocarboxylic acid and a mandelic acid. It is a conjugate acid of a (S)-mandelate. It is an enantiomer of a (R)-mandelic acid.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of 2'-deoxyuridine 5'-triphosphate; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dUTP. It is a conjugate acid of a dUTP(4-).
The molecule <smiles>C1C(C=CC(C1SCC(C(=O)O)N)(CC(=O)O)O)O</smiles> is a cysteine derivative that is cysteine in which the thiol group is substituted by a [2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanediyl group. Hawkinsinuria is an inherited disorder which is characterized by the inability to break down the amino acid tyrosine. This results in the finding of certain metabolites in the urine, such as hawkinsin. It has a role as a biomarker and a human urinary metabolite. It is a dicarboxylic acid, a cysteine derivative, a cycloalkene, a diol, a tertiary allylic alcohol and a secondary allylic alcohol.
The molecule <smiles>C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8S,9R,10S)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.