mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(O)=O</smiles> is the all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 7-, 10-, 13-, 16- and 19-positions. It has the role of human metabolite. It has the role of algal metabolite. It is a conjugate acid of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is also related to or classified as omega-3 fatty acid, docosapentaenoic acid.
The molecule <smiles>CC(=CCCC(=CC=O)C)C</smiles> is an enal that consists of octa-2,6-dienal bearing methyl substituents at positions 3 and 7. A mixture of the two geometric isomers geranial and neral, it is the major constituent (75-85%) of oil of lemon grass, the volatile oil of Cymbopogon citratus, or of C. flexuosus. It also occurs in oils of verbena, lemon, and orange. It has a role as a flavouring agent, a fragrance, an insecticide, an EC 1.2.3.1 (aldehyde oxidase) inhibitor and a metabolite. It contains a geranial and a neral.
The molecule <smiles>OC(=O)[C@@H](N)[C@H](O)CO</smiles> is A hydroxy-amino acid consisting of L-threonine having a hydroxy substituent at the 4-position. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as hydroxy-amino acid, non-proteinogenic L-alpha-amino acid, L-threonine derivative.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O)C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is also related to or classified as lysophosphatidylcholine (22:5/0:0) . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](COP(=O)(O)O)O)O</smiles> is a dihydropterin, a member of neopterins and a pterin phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydroneopterin 3'-phosphate(2-).
The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](C[C@H]([C@@H]3O)[NH3+])[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)[NH3+])O1)O)O)C[NH3+]</smiles> is paromomycin(5+). It is a conjugate acid of paromomycin. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(O)C=C4)=C2)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Jaceidin 7-neohesperidoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O[C@@H]1C[C@H](N(C1)C(=O)[C@@H]1CCCN1)C(O)=O</smiles> is A dipeptide composed of L-proline and L-hydroxyproline residues. It is a biomarker for bone collagen degradation. It has the role of diagnostic agent. It has the role of biomarker. It has the role of human metabolite. Its functional parent is L-proline. Its functional parent is trans-4-hydroxy-L-proline. It is also related to or classified as dipeptide .
The molecule <smiles>CC1=C(C=CC(=C1)O)C(=O)C</smiles> is a member of the class of acetophenones that is acetophenone substituted by a hydroxy group at position 4 and a methyl group at position 2 respectively. It has a role as a metabolite. It is a member of acetophenones and a member of phenols.
The molecule <smiles>CNC(NCc1cnc(Cl)s1)=N[N+]([O-])=O</smiles> is an N-nitro compound consisting of 2-nitroguanidine having a (2-chloro-1,3-thiazol-5-yl)methyl group at position 1 and a methyl group at position 3. It has the role of neonicotinoid insectide. It has the role of xenobiotic. It has the role of nicotinic acetylcholine receptor agonist. It has the role of environmental contaminant. Its functional parent is 2-nitroguanidine. Its functional parent is 2-chlorothiazole. It is also related to or classified as organochlorine compound .  It is also related to or classified as 2-nitroguanidine derivative . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 13S,14S-epoxy-DHA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.
The molecule <smiles>O[C@@H]1C[C@H](N(C1)C(=O)[C@H]2[NH2+]CCC2)C([O-])=O</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Pro-Hyp. Major species at pH 7.3. It has the role of biomarker. It has the role of human metabolite. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC</smiles> is a phosphatidylcholine 27:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and nonanoyl respectively. It derives from an octadecanoic acid and a nonanoic acid.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A purine nucleoside in which adenine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. It has the role of nucleoside antibiotic. It has the role of antineoplastic agent. It has the role of bacterial metabolite. Its functional parent is adenine. It is also related to or classified as purine nucleoside, beta-D-arabinoside.
The molecule <smiles>C/C=C(/C)\\C(=O)O[C@H]1C2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]([C@]1(C)O)C)OCO5)OC)OC)OCO3</smiles> is a lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester side chain. It is isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an aromatic ether, a lignan, a fatty acid ester, an organic heteropentacyclic compound and an oxacycle. It derives from an angelic acid.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as linoleoyl. It has the role of human metabolite. Its functional parent is linoleic acid. It is also related to or classified as lysophosphatidylethanolamine (18:2/0:0) .
The molecule <smiles>CC/C=C\\C/C=C\\CC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is an oxo fatty acid that consists of (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid carrying a single oxo substituent at position 14. It has a role as a human xenobiotic metabolite. It is an enone and an oxodocosahexaenoic acid. It is a conjugate acid of a 14-oxo-DoHE(1-).
The molecule <smiles>C(C(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1O)[H])[H])S([N-]C([C@H]([C@H](CC)C)N)=O)(=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as isoleucine derivative.
The molecule <smiles>C1CC1C(=O)N2CC3(C2)[C@H]([C@H](N3CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5</smiles> is [(2S,3S)-1-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-cyclopropylmethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)NC1=C(C=CC(=C1)NC2=NC3=C(C=NN3C(=C2)NC4CC4)C#N)N(C)CCN</smiles> is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 5, and 7 by cyano, {3-acetamido-4-[(2-aminoethyl)(methyl)amino]phenyl}nitrilo and cyclopropylnitrilo groups, respectively. It is a DYRK2 and CSNK2A2 kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor, an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of cyclopropanes, a nitrile, a substituted aniline, a secondary amino compound, a member of acetamides and a tertiary amino compound.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(CCC(O)(C)C)C(O)=CC(O)=C3C2=O)C4=CC=C(OC)C=C4)C</smiles> is Icaritin 3-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is (2R,3R)-2-(hydroxymethyl)-1-[oxo(pyridin-4-yl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@H](COP(OCC[NH3+])(=O)[O-])O</smiles> is A lysophosphatidylethanolamine zwitterion obtained by transfer of a proton from the phosphate group to the amino group of 1-linoleoyl-sn-glycero-3-phosphoethanolamine. Major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as lysophosphatidylethanolamine zwitterion 18:2 .
The molecule <smiles>C(C(CS(=O)(=O)[O-])O)O</smiles> is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 3-sulfopropanediol.
The molecule <smiles>CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9Z,12Z)-heptadecadienoyl. It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It has a role as an antigen and a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine, a phosphatidylcholine 28:0 and a tetradecanoate ester.
The molecule <smiles>CC(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(O)=O</smiles> is A 20-carbon dicarboxylic acid which is a diterpenoid and natural carotenoid. Found in the crocus flower, it has been administered as an anti-fatigue dietary supplement. It has the role of antioxidant. It has the role of metabolite. It has the role of nutraceutical. It is a conjugate acid of crocetin(2-).  It is also related to or classified as diterpenoid . It is also related to or classified as polyunsaturated dicarboxylic acid, carotenoic acid.
The molecule <smiles>CN1C=2C(C=C(C1=O)OC=3C=CC(=CC3F)F)=CN/C(=N\C4CCOCC4)/N2.Cl</smiles> is R-1487 hydrochloride. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@H](OC(CCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]</smiles> is decanoyl-L-carnitine-d3. It is also related to or classified as O-decanoyl-L-carnitine . It is also related to or classified as deuterated compound.
The molecule <smiles>S(OC=1C(=O)C2=C(OC1C3=CC(O)=C(O)C=C3)C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C(O)C=C2O)(O)(=O)=O</smiles> is Gossypetin 8-glucoside-3-sulfate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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)CC3CC3</smiles> is (3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NC(=O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A N(2)-acylglutamine that has indol-3-ylacetyl as the acyl group. It has the role of human urinary metabolite. Its functional parent is indole-3-acetic acid. It is a conjugate acid of N-(indol-3-ylacetyl)glutaminate. It is also related to or classified as N(2)-acylglutamine .
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside having uracil as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](O)C(C)(C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is spinosic acid A. Its functional parent is oleanolic acid. It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>O.O.[Na+].[Na+].[O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is A hydrate that is the dihydrate form of EDTA disodium salt. It has the role of chelator. It has the role of anticoagulant. It is also related to or classified as hydrate.
The molecule <smiles>CC(=O)C(C)(C(=O)[O-])O</smiles> is the conjugate base of 2-acetyllactic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a hydroxy monocarboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 2-acetyllactic acid.
The molecule <smiles>O=C([O-])C(NC(=O)CC=1C=2C=CC=CC2NC1)CCC(=O)N</smiles> is A monocarboxylic acid anion that is the conjugate base of N-(indol-3-ylacetyl)glutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human urinary metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxochenodeoxycholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxochenodeoxycholoyl-CoA. It is an enantiomer of a 7beta-hydroxy-3-oxochol-24-oyl-CoA(4-).
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> is campestane. It is also related to or classified as C28-steroid . It is also related to or classified as steroid fundamental parent.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-38512. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@H]1CC[C@@H]([C@@H](C)O1)N(C)C)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC</smiles> is A spinosyn in which the sugar amino and hydroxy groups are globally methylated with an additional methyl substituent attached to the tetracyclic skeleton. One of the two active ingredients of spinosad. It has the role of pediculicide. It is also related to or classified as spinosyn, spinosyn insecticide.
The molecule <smiles>COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(O)=O)c2c1</smiles> is A carboxylic ester that is the carboxymethyl ester of indometacin. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its activity is due to both acemetacin and its major metabolite, indometacin. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of prodrug. Its functional parent is indometacin.   It is also related to or classified as carboxylic ester . It is also related to or classified as indol-3-yl carboxylic acid, monocarboxylic acid, N-acylindole, monochlorobenzenes.
The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]</smiles> is A steroid sulfate that is the 3-sulfate of epiandrosterone. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is epiandrosterone. It is a conjugate acid of epiandrosterone sulfate(1-).  It is also related to or classified as 17-oxo steroid . It is also related to or classified as steroid sulfate, androstanoid.
The molecule <smiles>CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)[O-]</smiles> is a cephalosporin carboxylic acid anion having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups, formed by proton loss from the carboxy group of cefazolin. It is a conjugate base of a cefazolin.
The molecule <smiles>[H][C@]12CC=C(C)C[C@H](O)[C@]1(C)[C@H](O)C\C2=C(\C)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of asperaculane G, arising from the 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>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@H](O)C2</smiles> is an oxaspiro compound that is(5beta,25R)-spirostan substituted by a beta-hydroxy group at position 3. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as sapogenin . It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as oxaspiro compound, organic heterohexacyclic compound.
The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]</smiles> is A steroid sulfate oxoanion that is the conjugate base of epiandrosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>C(C=O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of glycolaldehyde phosphate; major microspecies at pH 7.3. It is a conjugate base of a glycolaldehyde phosphate.
The molecule <smiles>CN\C(NCc1cnc(Cl)s1)=N/[N+]([O-])=O</smiles> is A clothiadin that has E configuration at the C=N bond of the nitroguanidine moiety. It has the role of neonicotinoid insectide. It is also related to or classified as clothianidin .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cn1c2[nH]c(=O)n(C)c2c(=O)[nH]c1=O</smiles> is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-3 and N-7. It has the role of metabolite. It has the role of mouse metabolite. Its functional parent is 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of 3,7-dimethylurate anion. It is also related to or classified as oxopurine.
The molecule <smiles>C[N+](C)(C)CC(=O)CC(=O)[O-]</smiles> is an ammonium betaine that is the conjugate base of 3-dehydrocarnitinium; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydrocarnitinium.
The molecule <smiles>C1COCCOCCOCCOCCO1</smiles> is A saturated organic heteromonocyclic parent that is cyclopentadecane in which the carbon atoms at positions 1, 4, 7, 10 and 13 have been replaced by oxygen atoms to give a crown ether. It is also related to or classified as saturated organic heteromonocyclic parent, crown ether.
The molecule <smiles>[H][C@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CC[C@@H](C)C(C)C</smiles> is 5alpha-campestane. It is also related to or classified as campestane . It is also related to or classified as C28-steroid .
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=CC(=CC(O)=C2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(O)C4OC)CO</smiles> is 5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Cn1c2c([nH]c1=O)[nH]c(=O)n(C)c2=O</smiles> is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of 1,7-dimethylurate anion. It is also related to or classified as oxopurine.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-lauroyl-sn-glycerol 3-phosphate. It is an anionic phospholipid and a 1-acyl-sn-glycerol 3-phosphate(2-). It is a conjugate base of a 1-lauroyl-sn-glycerol 3-phosphate.
The molecule <smiles>[C@H](OC(CCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]</smiles> is octanoyl-L-carnitine-d3. It is also related to or classified as O-octanoyl-L-carnitine . It is also related to or classified as deuterated compound.
The molecule <smiles>[N-][H]</smiles> is hydridonitrate(.1-). It is also related to or classified as nitrogen hydride, inorganic radical anion.
The molecule <smiles>Cn1c2[nH]c(=O)[nH]c2c(=O)n(C)c1=O</smiles> is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3. It has the role of metabolite. Its functional parent is 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of 1,3-dimethylurate anion. It is also related to or classified as oxopurine.
The molecule <smiles>C/C=C/COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and crotyl alcohol. It derives from an UTP and a crotyl alcohol.
The molecule <smiles>[H]C(=C(NC)N(CC)Cc1ccc(Cl)nc1)[N+]([O-])=O</smiles> is A C-nitro compound consisting of 2-nitroethene-1,1-diamine where one of the nitrogens bears ethyl and (6-chloro-3-pyridinyl)methyl while the other nitrogen carries a methyl group. It has the role of neonicotinoid insectide. Its functional parent is 2-chloropyridine.  It is also related to or classified as monochloropyridine . It is also related to or classified as C-nitro compound.
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-38528. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3CO)CNC(=O)C4=CC(=CC=C4)F</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-fluorobenzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O</smiles> is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of 1-methylurate anion. It is also related to or classified as oxopurine.