anonymous041/ChEBI-Augmented huggingface dataset:
The molecule 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=CC5=C(C=C4)OCO5 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=CC5=C(C=C4)OCO5 is N-[(3S,9S,10R)-9-[[1,3-benzodioxol-5-ylmethyl(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]-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 C1=CSC(=C1)C[C@H](C(=O)O)N is an alanine derivative that is D-alanine in which one of the methyl hydrogens is replaced by a 2-thienyl group. It is a D-alpha-amino acid and a member of thiophenes. It derives from a D-alanine.
The molecule CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C is an extended flavonoid that is cyclomulberrin in which the hydroxy group at position 10 has undergone oxidative cyclisation to position 3 of the 3-methylbut-2-en-1-yl substituent, with migration of the double bond into conjugation with the aromatic ring. It is a moderate inhibitor of acetylcholinesterase (IC50 = 16.2 - 36.6 muM), and a strong inhibitor of platelet-activating factor (PAF; 1-O-alkyl-2-acetyl-sn-glycero-3-phosphocholine) induced platelet aggregation. It has a role as a plant metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a platelet aggregation inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is an extended flavonoid, an organic heteropentacyclic compound, a cyclic ketone and a polyphenol. It derives from a cyclomulberrin.
The molecule CC(=O)N[C@@H](CCCN)C(=O)O is an N(2)-acyl-L-ornithine where the acyl group is specified to be acetyl. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an acetyl-L-ornithine and a N2-acyl-L-ornithine. It is a tautomer of a N(2)-acetyl-L-ornithine zwitterion.
The molecule CCCCC[C@@H](/C=C/C=C/C/C=C\\CCCC(=O)O)O is a trienoic fatty acid that consists of (5Z,8E,10E)-heptadeca-5,8,10-trienoic acid bearing an additional 12S-hydroxy substituent. It is a conjugate acid of a 12(S)-HHTrE(1-).
The molecule Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O Cn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O is A methylpseudouridine in which the methyl group is located at position N-1 on the uracil ring. It is also related to or classified as methylpseudouridine .
The molecule C[C@@]12CC[C@]3(CC(=O)C(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O is a pentacyclic triterpenoid that is olean-18-ene substituted by a carboxy group at position 28 and oxo groups at positions 3 and 21 respectively. Isolated from the leaves of Acacia aulacocarpa, it exhibits inhibitory activity against Tie2 kinase (EC 2.7.10.1) as well as modest activity against a variety of cultured mammalian cells. It has a role as a metabolite and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pentacyclic triterpenoid and a dioxo monocarboxylic acid. It derives from a hydride of an oleanane.
The molecule C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC is LSM-41566. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)[NH2+]C[C@H](C1=CC(=CC(=C1)O)O)O is an organic cation obtained by protonation of the secondary amino function of (S)-orciprenaline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-orciprenaline. It is an enantiomer of a (R)-orciprenaline(1+).
The molecule CC(=O)Nc1ccc2c(cccc2c1S(O)(=O)=O)S(O)(=O)=O CC(=O)Nc1ccc2c(cccc2c1S(O)(=O)=O)S(O)(=O)=O is A naphthalene-1,5-disulfonic acid with an acetamido group at the 2-position. It has the role of epitope . It is also related to or classified as naphthalenesulfonic acid .
The molecule COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)OC)O)OC)OC is a member of the class of 7-hydroxyisoflavones that is isoflavone having four methoxy substituents at the 2'-, 4'-, 5'- and 6-positions and a hydroxy group at position 7. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a dalnigrein(1-).
The molecule CN(C)C1=CC2C(=NC3=C(S2)C=C(C=C3)N(C)C)C=C1 is a member of the class of phenothiazines that is 4aH-phenothiazine substituted by dimethylamino groups at positions 3 and 7. It is a member of phenothiazines and a tertiary amino compound. It is a conjugate base of a 3,7-bis(dimethylamino)phenothiazin-5-ium. It derives from a hydride of a 4aH-phenothiazine.
The molecule [NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C([O-])=C)CC(C)C)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)C(C)C)=O)CCC(N)=O)=O)CCCC[NH3+])=O)CCC(=O)N)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)[C@H](CC)C)=O)C(C)C)=O)CCCNC(N)=[NH2+])=O)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)CO)=O)CCCC[NH3+])=O)C)=O)C)CCCC[NH3+])=O)C(C)O)=O)CC(C)C)=O)CC(=O)N)=O)CO)=O)C)C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H] [NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C([O-])=C)CC(C)C)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)C(C)C)=O)CCC(N)=O)=O)CCCC[NH3+])=O)CCC(=O)N)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)CCCC[NH3+])=O)[C@H](CC)C)=O)C(C)C)=O)CCCNC(N)=[NH2+])=O)C(C)C)=O)CCCC[NH3+])=O)CC(C)C)=O)CO)=O)CCCC[NH3+])=O)C)=O)C)CCCC[NH3+])=O)C(C)O)=O)CC(C)C)=O)CC(=O)N)=O)CO)=O)C)C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H] is 310 helical peptide with hyaluronic acid binding domains. It is also related to or classified as organic molecular entity .
The molecule CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F is (6R,7S,8R)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1CC(=O)CCC1C(=O)O is a 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group. It derives from a cyclohexanone and a cyclohexanecarboxylic acid. It is a conjugate acid of a 4-oxocyclohexanecarboxylate.
The molecule CCOC(=O)C1=CC=C(C=C1)O is an ethyl ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with ethanol, It has a role as an antimicrobial food preservative, an antifungal agent, a plant metabolite and a phytoestrogen. It is a paraben and an ethyl ester.
The molecule CCN(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CC=NC=C4 CCN(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CC=NC=C4 is N-[[(2R,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-ethyl-4-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1CCC(CC1)NC(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO C1CCC(CC1)NC(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO is (2S,3R,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1CC(C=C1)CCCCCCCCCCCCC(=O)O is a monounsaturated long-chain fatty acid composed of tridecanoic acid having a 2-cyclopentenyl substituent at the 13-position. It has a role as a plant metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid and a cyclopentenyl fatty acid.
The molecule [NH2+]([C@H](C(N[C@H](C(NC(C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CCCC[NH3+])=O)CO)=O)CC(C)C)=O)CC(C)C)=O)C(C)C)=O)[C@@H](C)CC)=O)CCCC[NH3+])=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(C)C)=O)C)=O)CC(=O)N)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)CCC(=O)N)=O)CCCC[NH3+])=O)CC(N)=O)=O)CCCC[NH3+])=O)[C@H](CC)C)=O)CC(C)C)C(C)C)=O)C(C)O)=O)C)=O)CCCC[NH3+])=O)C(C)C)=O)CCCC[NH3+])C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H] [NH2+]([C@H](C(N[C@H](C(NC(C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CCCC[NH3+])=O)CO)=O)CC(C)C)=O)CC(C)C)=O)C(C)C)=O)[C@@H](C)CC)=O)CCCC[NH3+])=O)CCC(N)=O)=O)CCCC[NH3+])=O)CC(C)C)=O)C)=O)CC(=O)N)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)CCC(=O)N)=O)CCCC[NH3+])=O)CC(N)=O)=O)CCCC[NH3+])=O)[C@H](CC)C)=O)CC(C)C)C(C)C)=O)C(C)O)=O)C)=O)CCCC[NH3+])=O)C(C)C)=O)CCCC[NH3+])C(=O)CCCC[C@@H]1[C@]2([C@@](CS1)(NC(N2)=O)[H])[H] is hyaluronic acid binding peptide from 310 domains. It is also related to or classified as organic molecular entity .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O)O is an inositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid.
The molecule CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl is the N-tosyl derivative of L-phenylalanyl chloromethyl ketone. It has a role as an alkylating agent and a serine proteinase inhibitor. It is a sulfonamide and an alpha-chloroketone. It contains a L-phenylalanyl group.
The molecule C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O)O is a nucleotide-sugar oxoanion that is a trianion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-alpha-D-glucuronic acid; major species at pH 7.3. It has a role as a human metabolite. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-alpha-D-glucuronic acid.
The molecule C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)O)O)O)O)O is a trisaccharide consisting of beta-D-xylopyranose, alpha-L-arabinopyranose and beta-D-glucopyranose joined together in sequence by (1->2) and (1->6)-glycosidic bonds, respectively. It derives from an alpha-L-Arap-(1->6)-beta-D-Glcp.
The molecule [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](O)[C@H](O)CO is A monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-beta-neuraminic acid. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=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)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4 is 1-[(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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C is a 17beta-hydroxy steroid that is testosterone in which the 17beta hydrogen is replaced by an ethynyl group. Ethisterone was the first orally active progestin and is a metabolite of danazol. It has a role as a progestin and a drug metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and a tertiary alcohol. It derives from a testosterone.
The molecule CC(C)CCCC(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 is a multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,6-dimethylheptanoyl-CoA; major species at pH 7.3. It is a multi-methyl-branched fatty acyl-CoA(4-), a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 2,6-dimethylheptanoyl-CoA.
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a nonaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-nonaprenylbenzoate.
The molecule COC1=CC=CC(=C1)CN2[C@H]([C@@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO COC1=CC=CC(=C1)CN2[C@H]([C@@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO is cyclohexyl-[(2R,3S)-2-(hydroxymethyl)-1-[(3-methoxyphenyl)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 C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4CC4)[C@H](C)CO C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=CC(=C3)C#N)O[C@@H]1CN(C)C(=O)C4CC4)[C@H](C)CO is N-[[(4S,5S)-8-(3-cyanophenyl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .
The molecule C([C@@H]([C@H](C(=O)[O-])O)O)O is conjugate base of L-threonic acid. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a threonate. It is a conjugate base of a L-threonic acid.
The molecule [NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CO)=O)CCCC[NH3+])=O)CC1=CNC=N1)=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)C(C)C)=O)CC(C)C)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)C(C)C)=O)[C@H](CC)C)=O)[C@H](CC)C)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)C(O)C)C(=O)CCCC[C@@H]2C3C(CS2)NC(N3)=O [NH2+]([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)[O-])CO)=O)CCCC[NH3+])=O)CC1=CNC=N1)=O)CCCNC(N)=[NH2+])=O)CCCC[NH3+])=O)C(C)C)=O)CC(C)C)=O)CCCC[NH3+])=O)[C@@H](C)CC)=O)CCCNC(N)=[NH2+])=O)CC(C)C)=O)CCCC[NH3+])=O)C)=O)CCCC[NH3+])=O)CO)=O)CCCC[NH3+])=O)CC(C)C)=O)CCCC[NH3+])=O)C(C)C)=O)[C@H](CC)C)=O)[C@H](CC)C)CCCC[NH3+])=O)[C@H](CC)C)=O)CCCC[NH3+])=O)C(C)O)=O)CCCC[NH3+])=O)C(O)C)C(=O)CCCC[C@@H]2C3C(CS2)NC(N3)=O is 310 helical peptide with hyaluronic acid binding domains. It is also related to or classified as organic molecular entity .
The molecule CCCCCCCCCCCC[C@H](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 is a (2S)-2-methylacyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2S)-2-methyltetradecanoyl-CoA; major species at pH 7.3. It is a (2S)-2-methylacyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2S)-2-methyltetradecanoyl-CoA.
The molecule CC(=CCCC1(C(O1)C=O)C)C is an epoxide resulting from the formal epoxidation of the double bond between positions 2 and 3 of geranial. It is an aldehyde and an epoxide. It derives from a geranial.
The molecule C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O is a hexuronic acid that results from hydrolytic ring cleavage of the hemiacetal group of 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid with subsequent tautomerisation of the resulting enol to the corresponding ketone. It is a hexuronic acid and an aldehyde. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucuronate.
The molecule C#CCCCCCC1OCCO1 is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a 6-heptynyl group. It is a dioxolane, a cyclic acetal and a terminal acetylenic compound. It derives from a hydride of a 1,3-dioxolane.
The molecule C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)[C@H](C)CO C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)S(=O)(=O)C4=C(ON=C4C)C)[C@H](C)CO is N-[(2S,3R)-2-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .
The molecule C[C@@H]1CC[C@@H]2[C@@]13C[C@H](C2(C)C)C(=C)C(C3)O is a sesquiterpenoid that is cedr-8(15)-ene substituted by a hydroxy group at position 9. It has a role as a plant metabolite. It is a secondary alcohol, a bridged compound and a cedrane sesquiterpenoid.
The molecule CN(C1=CC=C(C=C1)S(=O)(=O)O)C2=CC3=C(C=C2)C(=C4C=CC(=[N+](C)C5=CC=C(C=C5)S(=O)(=O)O)C=C4O3)C6=CC=CC=C6S(=O)(=O)N7CCC(CC7)C(=O)ON8C(=O)CCC8=O is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion.
The molecule CS(=O)(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC=CC=C3F)C4=CC=CC=C4)CO CS(=O)(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3=CC=CC=C3F)C4=CC=CC=C4)CO is (2-fluorophenyl)-[(2S,3S)-2-(hydroxymethyl)-1-methylsulfonyl-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=C1OC=2C=3C(C(OC)=CC2C4=C1C=C(C)C=C4OC)=C(O)C=CC3[C@@H]5O[C@H]([C@H](O)[C@@H]([C@H]5O)N(C)C)C O=C1OC=2C=3C(C(OC)=CC2C4=C1C=C(C)C=C4OC)=C(O)C=CC3[C@@H]5O[C@H]([C@H](O)[C@@H]([C@H]5O)N(C)C)C is Deacetylravidomycin M. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C1=C(NC=N1)C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] is a peptide anion that is the conjugate base of gamma-Glu-His, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a member of gamma-Glu-His.
The molecule C1=CC=C(C=C1)[C@H](C(=O)[O-])NC(=O)N is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of N-carbamoyl-D-phenylglycine. The major microspecies species at pH 7.3. It derives from a D-alpha-phenylglycine. It is a conjugate base of a N-carbamoyl-D-phenylglycine.
The molecule [O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C([O-])=O [O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C([O-])=O is an alpha-amino-acid anion that is the conjugate base of (2S,5S)-5-carboxymethylproline, obtained by deprotonation of the two carboxy groups and protonation of the endocyclic amino group. It is also related to or classified as alpha-amino-acid anion .
The molecule [NH+]#N is a nitrogen hydride. It is a conjugate base of a diazynediium. It is a conjugate acid of a dinitrogen.
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=C(ON=C4C)C C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=C(ON=C4C)C is 1-[(3R,9S,10S)-9-[[(3,5-dimethyl-4-isoxazolyl)sulfonyl-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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
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]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)O)O is a branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule C1CC1CC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F C1CC1CC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F is (6S,7S,8S)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O is a sphingoid, an amino alcohol and a triol. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a phytosphingosine(1+).
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](COP(=O)(O)O)[C@H]([C@H](CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O is a tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.
The molecule COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O is a dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and a metabolite. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',4',5-trihydroxy-3,7-dimethoxyflavone(1-).
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,7S,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 [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]33CCC(=O)O3)[C@]1([H])[C@@H](CC1=CC(=O)CC[C@]21C)SC(C)=O [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]33CCC(=O)O3)[C@]1([H])[C@@H](CC1=CC(=O)CC[C@]21C)SC(C)=O is A  steroid lactone that is 17alpha-pregn-4-ene-21,17-carbolactone substituted by an oxo group at position 3 and an alpha-acetylsulfanyl group at position 7. It has the role of diuretic . It has the role of antihypertensive agent . It has the role of xenobiotic . It has the role of aldosterone antagonist . It has the role of environmental contaminant .   It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as thioester  . It is also related to or classified as steroid lactone , oxaspiro compound .
The molecule CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NO is a sulfonamide compound having a 4-hydroxylaminophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a metabolite and an allergen. It is a sulfonamide and a member of isoxazoles. It derives from a sulfamethoxazole and a sulfanilamide.