anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]([NH3+])C(O)=O C[C@@H]([NH3+])C(O)=O is an alaninium that is the conjugate acid of D-alanine. It has the role of human metabolite . It is a conjugate acid of D-alanine . It is also related to or classified as alaninium  .
The molecule CS(=O)(=O)OC1=C(C(=CC=C1)Cl)[C@H]2CC(=NO2)C3=CSC(=N3)C4CCN(CC4)C(=O)CN5C(=CC(=N5)C(F)F)C(F)F is a 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (R)-configuration. It has a role as a fungicide. It is an enantiomer of a (S)-fluoxapiprolin.
The molecule OC1C=Cc2ccccc2C1O OC1C=Cc2ccccc2C1O is A member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively. It has the role of mouse metabolite . It has the role of bacterial xenobiotic metabolite . Its functional parent is naphthalene-1,2-diol . It is also related to or classified as naphthalenediols , dihydronaphthalenes .
The molecule C/C/1=C\\CC(/C=C/C[C@@]2([C@@H](CC1)[C@H]3[C@@H]4[C@H](CO3)C(=O)C(=C4O2)O)C)(C)C is a sesquiterpenoid based on a humulene skeleton. It is isolated from Sarocladium strictum and has been shown to exhibit inhibitory activity against GABA receptor. It has a role as a metabolite and a GABA antagonist. It is a sesquiterpenoid, an organic heterotetracyclic compound, an enone and a cyclic ether.
The molecule C#C/C=C/C[C@@H]1CCC[C@@]2(N1)CCC[C@@H]([C@H]2/C=C/C#C)O is an azaspiro compound that is 1-azaspiro[5.5]undecane substituted by a hydroxy group at position 8, a but-1-en-3-yn-1-yl group at position 7 and a pent-3-en-1-yn-5-yl group at position 2 (the 2S,6R,7S,8S stereoisomer). It has a role as a metabolite. It is an azaspiro compound, a secondary alcohol and a terminal acetylenic compound.
The molecule C1=CC(=CC=C1C(=O)[O-])N=C=S is the benzoate anion formed by proton loss from the carboxy group of 4-isothiocyanatobenzoic acid It is a conjugate base of a 4-isothiocyanatobenzoic acid.
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O is conjugate base of (15Z)-12-oxophyto-10,15-dienoic acid. It is also related to or classified as Jasmonate derivatives , oxo monocarboxylic acid anion .
The molecule C1(=C(C(=CC(=C1)O)O)C(O)=O)OC(C=2C=C(C(=CC2)O)O)=O C1(=C(C(=CC(=C1)O)O)C(O)=O)OC(C=2C=C(C(=CC2)O)O)=O is the 2-(3,4-dihydroxybenzoyl) derivative of 2,4,6-trihydroxybenzoic acid. A metabolite of quercetin, an abundant flavonoid found in edible vegetables, grains and fruits which is used as an ingredient in supplements, beverages, or foods. It is a conjugate acid of 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate . It is also related to or classified as dihydroxybenzoic acid , benzoate ester .
The molecule COC1=CC=C(C=C1)NC2=NC=C3C(=N2)N(C(=N3)NC4=CC=CC=C4F)C5CCCC5 is a member of the class of purines that is carrying 9-cyclopentyl-9H-purine-2,8-diamine in which the amino groups at positions 2 and 8 are carrying 4-methoxyphenyl and 2-fluorophenyl substituents respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is a member of purines, a member of cyclopentanes, a monomethoxybenzene, a member of monofluorobenzenes, a substituted aniline and a secondary amino compound.
The molecule C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5 C1CC(C1)C(=O)N2CC3(C2)[C@@H]([C@H](N3C(=O)C4=CC=CC=N4)CO)C5=CC=CC=C5 is cyclobutyl-[(2S,3R)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O[P+](=O)O is a phosphorus oxoacid that consists of a single pentavalent phosphorus covalently bound via single bonds to a single hydrogen and two hydroxy groups and via a double bond to an oxygen. The parent of the class of phosphonic acids. It has a role as a fungicide. It is a member of phosphonic acids and a phosphorus oxoacid. It is a conjugate acid of a phosphonate(1-). It is a tautomer of a phosphorous acid.
The molecule CC(COP(=O)(O)O)O is a hydroxyalkyl phosphate consisting of propane-1,2-diol having a phosphate group at the 1-position. It derives from a propane-1,2-diol. It is a conjugate acid of a 2-hydroxypropyl phosphate(2-).
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)NS(=O)(=O)[O-])O)O)O is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide N-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an ionic polymer and an organic sulfamate oxoanion.
The molecule CCCCC/C=C\\C[C@H](C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O is a leukotriene that is (5S,7E,9E,12R,14Z)-5,12-dihydroxyicosa-7,9,14-trienoic acid to which a glutathionyl group is attached at position 6 via a sulfide linkage. It is a glutathione derivative, a leukotriene, an organic sulfide, a tricarboxylic acid and a secondary alcohol. It derives from a leukotriene C4. It is a conjugate acid of an 11,12-dihydro-(12R)-hydroxyleukotriene C4(2-).
The molecule CCC(=O)C([O-])=O CCC(=O)C([O-])=O is A 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxobutanoic acid, obtained by deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is butyrate . It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as short-chain fatty acid anion  .
The molecule [O-]P1(=O)OP(=O)(OP(=O)(O1)[O-])[O-] is a trivalent inorganic anion obtained by removal of all three protons from cyclotriphosphoric acid.; major species at pH 7.3. It is a triphosphate ion and a trivalent inorganic anion. It is a conjugate base of a cyclotriphosphoric acid.
The molecule C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O is a tetrahydrofolic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 5,6,7,8-tetrahydrofolate(2-).
The molecule CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC is LSM-38314. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C=1C=C(C(/C=C(/C(=O)O)\O)=O)C=C(NCC2=CC=CC=C2)C1 C=1C=C(C(/C=C(/C(=O)O)\O)=O)C=C(NCC2=CC=CC=C2)C1 is CHEMBL492571. It has the role of anticoronaviral agent . It is also related to or classified as aromatic amine .
The molecule C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)O is a tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5. It is a tricarboxylic acid and a member of benzoic acids. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(1-).
The molecule C1=CC=C2C(=C1)C(=CN2)CCCC(=O)N[C@@H](CS)C(=O)O is an N-acyl-L-alpha-amino acid resulting from the formal condensation of the carboxy group of 4-(indol-3-yl)butanoic acid with the amino group of L-cysteine. It is a N-acyl-L-alpha-amino acid, a secondary carboxamide, a thiol and a member of indoles. It is a conjugate acid of a N-[4-(indol-3-yl)butanoyl]-L-cysteinate.
The molecule N[C@@H](CCC(=O)NCCC1=CNC=N1)C(O)=O N[C@@H](CCC(=O)NCCC1=CNC=N1)C(O)=O is histamine having a gamma-L-glutamyl group attached to the side-chain nitrogen. Its functional parent is histamine . It is also related to or classified as glutamyl-L-amino acid .
The molecule C=1(C(=C(C=C(C1)Br)Br)O)Br C=1(C(=C(C=C(C1)Br)Br)O)Br is A bromophenol that is phenol in which the hydrogens at positions 2, 4 and 6 have been replaced by bromines. It is commonly used as a fungicide and in the preparation of flame retardants. It has the role of fungicide . It has the role of marine metabolite . It has the role of environmental contaminant . It is also related to or classified as bromophenol .
The molecule C1=CC=C(C=C1)C[C@@H](C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)O)N is an L-phenylalanine derivative that is the ester obtained by formal condensation of the carboxy group of L-phenylalanine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-phenylalanine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N is a tripeptoid arising from cleavage of both rings of a penicillin derivative. It is a conjugate acid of a N-[(5S)-5-ammonio-5-carboxylatopentanoyl]-L-cysteinyl-D-valinate.
The molecule Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1 Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1 is A hydrochloride salt consisting of equimolar amounts of cyclizine and hydrogen chloride. It has the role of central nervous system depressant . It has the role of H1-receptor antagonist . It has the role of cholinergic antagonist . It has the role of antiemetic . It is also related to or classified as hydrochloride .
The molecule C1=CC=C(C=C1)NN.Cl is a hydrochloride resulting from the reaction of equimolar amounts of phenylhydrazine and hydrogen chloride. It contains a phenylhydrazine.
The molecule C1=CC(=O)C=C2C1=CC3=C(N2C[C@@H]([C@@H]([C@@H](CO)O)O)O)N=C(NC3=O)[O-] is conjugate base of 7,8-didemethyl-8-hydroxy-5-deazariboflavin arising from deprotonation at the 3-position of the pyrimidoquinoline ring system; major species at pH 7.3. It is a conjugate base of a 7,8-didemethyl-8-hydroxy-5-deazariboflavin.
The molecule CCCCCCC/C=C/C(=O)N(CCCNC(=O)CC(CC(=O)NCCCN(C(=O)C)O)(C(=O)O)O)O is a hydoxy monocarboxylic acid that is citric acid in which the two carboxy groups attached to methylene groups have each been converted to the carboxamide arising by formal condensation with the primary amino group of N-hydroxypropane-1,3-diamine and in which the nitrogen of one of the hydroxylamino groups has been acetylated while the other has been acylated with a (2E)-dec-2-enoyl group. Rhizobactin 1021 is a siderophore obtained fromj the nitrogen-fixing alfalfa symbiont Rhizobium meliloti 1021. It has a role as a siderophore. It is a hydroxamic acid, a tertiary alcohol and a hydroxy monocarboxylic acid. It derives from a citric acid.
The molecule CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O is A polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-ETE.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as oxo-ETE anion , oxo fatty acid anion , polyunsaturated fatty acid anion .
The molecule C=1(C=CC=CC1)C=2C=C(C=CC2)O C=1(C=CC=CC1)C=2C=C(C=CC2)O is A member of the class of hydroxybiphenyls that is phenol in which the hydrogen at position 3 has been replaced by a phenyl group. It is also related to or classified as hydroxybiphenyls  .
The molecule [H]C(=O)CS(O)(=O)=O [H]C(=O)CS(O)(=O)=O is sulfoacetaldehyde. It is a conjugate acid of sulfonatoacetaldehyde . It is also related to or classified as organosulfonic acid  . It is also related to or classified as alpha-CH2-containing aldehyde  .
The molecule C1=CC(=CC(=C1)O)C(C(=O)O)O is a 2-hydroxy monocarboxylic acid that is mandelic acid substituted by a hydroxy group at position 3'. It has a role as a human metabolite. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid.
The molecule C1=C(C=CC(C2=CC=CC=C2)=C1)O C1=C(C=CC(C2=CC=CC=C2)=C1)O is A member of the class of hydroxybiphenyls that is biphenyl carrying a hydroxy group at position 4. It is also related to or classified as hydroxybiphenyls  .
The molecule C1CC(=O)NC(=O)[C@@H]1N2C(=O)C3=CC=CC=C3C2=O is a 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has R-configuration at the chiral centre. It has a role as a sedative. It is an enantiomer of a (S)-thalidomide.
The molecule O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@@H](C2)OC(=O)C)C)C)C(=CC)C O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@@H](C2)OC(=O)C)C)C)C(=CC)C is Carneic acid E. It is also related to or classified as medium-chain fatty acid  .
The molecule CC1=CC=C(C=C1)/C(=C\\C[NH+]2CCCC2)/C3=CC=CC=N3 is an ammonium ion resulting from the protonation of the pyrrolidine nitrogen of tripoloidine. It is the major species at pH 7.3. It has a role as a H1-receptor antagonist. It is a conjugate acid of a triprolidine.
The molecule CN1C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC CN1C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC is LSM-38265. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCC(C)CC)O is a dihydroceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a pentacosanoic acid.
The molecule OC(=O)c1cc(oc(=O)c1)C(O)=O OC(=O)c1cc(oc(=O)c1)C(O)=O is 2-oxo-2H-pyran-4,6-dicarboxylic acid. It is a conjugate acid of 2-oxo-2H-pyran-4,6-dicarboxylate . It is also related to or classified as pyrandicarboxylic acid .
The molecule C1[C@@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4 C1[C@@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C#CC4=CN=CC=C4 is (6S,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCC(C)=O CCCCCCCCCC(C)=O is A dialkyl ketone with methyl and nonyl as the two alkyl groups. It has the role of rodenticide . It has the role of plant metabolite . It is also related to or classified as dialkyl ketone  . It is also related to or classified as methyl ketone .
The molecule C(C#N)NCC(=O)O is a nitrile that is the N-cyanomethyl derivative of glycine. It is a glycine derivative and an aliphatic nitrile. It is a conjugate acid of a N-(cyanomethyl)glycinate.
The molecule COC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O is a monosaccharide derivative that consists of 2-methoxybenzene-1,4-diol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a beta-D-glucoside, an aromatic ether, a monosaccharide derivative and a member of phenols.
The molecule [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@@H](O)[C@]1(O)C(C)=O [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@@H](O)[C@]1(O)C(C)=O is A C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has the role of progestin . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 16alpha-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as 17-hydroxy steroid , 20-oxo steroid .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4 is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)CCCC(C)CO is an alkyl alcohol that is 2,6-dimethylheptane carrying a hydroxy group at position 1. It has a role as a Daphnia pulex metabolite. It is an alkyl alcohol and a primary alcohol.
The molecule CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)N)O is a phosphosphingolipid consisting of sphinganine having a phosphocholine group attached to its primary hydroxyl group. It has a role as a marine metabolite. It is an ammonium betaine, a member of phosphocholines and a phosphosphingolipid. It derives from a sphinganine.
The molecule CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])[O-] is an organophosphate oxoanion that is a trianion of dolichyl diphosphate arising from deprotonation of all three free OH groups of the diphosphate. It is a conjugate base of a dolichyl diphosphate.
The molecule NC(=O)CCC(=O)C([O-])=O NC(=O)CCC(=O)C([O-])=O is 2-oxoglutaramate. It has the role of human metabolite . Its functional parent is glutaramate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .
The molecule O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O is conjugate base of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid. It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule C=1C=2NC=CC2C=CC1C(=O)OC3=CN=CC(=C3)Cl C=1C=2NC=CC2C=CC1C(=O)OC3=CN=CC(=C3)Cl is (5-Chloropyridin-3-yl) 1H-indole-6-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as indolyl carboxylic acid .
The molecule CC1=CC=CC=C1C2=C(N(N(C2=O)C(C)C)C(=O)SCC=C)N is a pyrazolone that is pyazol-3-one which is substituted at positions 2, 4, and 5 by isopropyl, o-methylphenyl, and amino groups, respectively, and in which the hydrogen attached to the nitrogen at position 1 is replaced by an S-allyl carbothioate moiety. A fungicide, it is used for the control of Botrytis in the greenhouse cultivation of tomatoes, peppers, and cucumbers. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a pyrazolone, a thioester and a primary amino compound.
The molecule C(CS)[C@@H](C(=O)O)N is a homocysteine that has L configuration. It has a role as a mouse metabolite. It is a homocysteine and a serine family amino acid. It is a conjugate acid of a L-homocysteinate. It is a tautomer of a L-homocysteine zwitterion.
The molecule C(=O)([O-])OP(=O)(O)[O-] is a organophosphate oxoanion obtained by deprotonation of the carboxy and one of the phosphate OH groups of carboxyphosphoric acid It is a conjugate base of a carboxyphosphoric acid.
The molecule CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3 is 1H-Pyrrole substituted at C-2 and -5 by methyl groups, at C-3 by methoxycarbonyl and at C-4 by a 2-benzylbenzoyl group. It has a role as a calcium channel agonist. It is a member of pyrroles and a carboxylic ester.
The molecule C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N is a member of 1,3-thiazoles, a sulfonamide and a member of guanidines. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a P450 inhibitor.
The molecule OC(=O)CCCC(=O)C(O)=O OC(=O)CCCC(=O)C(O)=O is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2. It has the role of mouse metabolite . It has the role of human urinary metabolite . Its functional parent is adipic acid . It is a conjugate acid of 2-oxoadipate(2-) . It is also related to or classified as oxo dicarboxylic acid .
The molecule C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@H]2CO)C4=CC=C(C=C4)Br is 1-[(8R,9R,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1[C@H](NC(=O)NC1=O)C(=O)O is the (S)-enantiomer of dihydroorotic acid that is an intermediate in the metabolism of pyridine. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (S)-dihydroorotate. It is an enantiomer of a (R)-dihydroorotic acid.
The molecule O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=C(C[C@H](O)C(O)(C)C)C=CC8C7C[C@@H]6CC5)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C=C(C)C)O4)(C)C O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=C(C[C@H](O)C(O)(C)C)C=CC8C7C[C@@H]6CC5)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C=C(C)C)O4)(C)C is Tolypocladin G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O is a derivative of folic acid in which the pteridine ring is fully reduced; it is the parent compound of a variety of coenzymes that serve as carriers of one-carbon groups in metabolic reactions. It has a role as a cofactor. It is a conjugate acid of a (6S)-5,6,7,8-tetrahydrofolate(2-).
The molecule 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)CC4CC4 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)CC4CC4 is N-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]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 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-).
The molecule O[C@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O O[C@H]([C@@H](CC([O-])=O)C([O-])=O)C([O-])=O is an isocitrate(3-) that is the  conjugate base of L-erythro-isocitric acid. It has the role of fundamental metabolite . It is also related to or classified as isocitrate(3-)  .
The molecule C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O is a tripeptide composed of L-threonine, L-alanine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-alanine and a L-aspartic acid.
The molecule [H]C(=O)C(O)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C [H]C(=O)C(O)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C is 20-hydroxy-3-oxopregn-4-en-21-al.    It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as steroid aldehyde , 20-hydroxy steroid , 21-oxo steroid .
The molecule CC1=CC(=CC(=C1C(=O)CC2=CC(=CC(=O)O2)O)O)O is a member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and (2,4-dihydroxy-6-methylphenyl)-2-oxoethyl groups respectively. It has a role as a metabolite. It is a polyketide, a member of resorcinols and a member of 2-pyranones. It derives from a 2H-pyran-2-one.