anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@]12[C@@H](O)C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O [H][C@]12[C@@H](O)C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O is A 3-hydroxy carboxylic acid that is (3R,5R)-3,5-dihydroxyheptanoic acid in which one of the methyl hydrogens is substituted by a (1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl group. It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as hexahydronaphthalenes , 3-hydroxy carboxylic acid .
The molecule C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Co] is a metalloporphyrin that is sirohydrochlorin in which the four nitrogen atoms are bound to a central cobalt atom. It derives from a sirohydrochlorin. It is a conjugate acid of a cobalt-sirohydrochlorin(8-).
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\\CC/C(=C\\COP(=O)([O-])O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-arabinofuranose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-arabinofuranose.
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@H](O)[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@H](O)[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino nonasaccharide comprised of a backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue are also linked (1->2) and (1->6) beta-D-xylosyl and alpha-D-mannosyl residues respectively, while the D-GlcNAc residue distal to the reducing end has also linked (1->3) to it an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .
The molecule COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O is a hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 2', a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7 respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a methoxyisoflavone. It derives from an isoflavone.
The molecule COC1=CC=C(C=C1)/C=C/C(=O)OC is an alkyl cinnamate obtained by the formal condensation of carboy group of 4-methoxycinnamic acid with methanol. It is a monomethoxybenzene and an alkyl cinnamate.
The molecule C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO is N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(O)=O C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(O)=O is aldehydo-N-acetylmuramic acid. Its functional parent is aldehydo-muramic acid . It is also related to or classified as N-acetylmuramic acid  .
The molecule C1C2(CN1CCC(F)(F)F)[C@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4 C1C2(CN1CCC(F)(F)F)[C@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4 is [(2S,3S)-3-phenyl-1-(3-pyridinylmethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1=C(C=C(C2=C1C(=O)C3=CC4=C([C@@H]([C@H](O4)O)CCO)C(=C3C2=O)O)O)O is an optically active form of versiconal hemiacetal having 2S,3S-configuration. It is a conjugate acid of a (2S-3S)-versiconal hemiacetal(1-).
The molecule C1CC(C1)CN(C[C@@H]2[C@@H]([C@@H](N2)CO)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F C1CC(C1)CN(C[C@@H]2[C@@H]([C@@H](N2)CO)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F is N-(cyclobutylmethyl)-4-fluoro-N-[[(2S,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule 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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O)O)O is a branched mannopentaose consisting of three alpha-D-mannopyranosyl residues joined in sequence by (1->2) linkages, in which the hydroxy group at position 6 of the mannose at the reducing end has been by an alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl group.
The molecule Cc1ccc(N)c(c1)[N+]([O-])=O Cc1ccc(N)c(c1)[N+]([O-])=O is A C-nitro compound in which the nitro compound is ortho to the amino group and meta to the methyl group of p-toluidine. Its functional parent is p-toluidine . It is also related to or classified as C-nitro compound .
The molecule C[C@@](CCOP(=O)([O-])[O-])(CC(=O)[O-])OP(=O)([O-])[O-] is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-3,5-bisphosphomevalonic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (R)-3,5-bisphosphomevalonic acid.
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O is a 2-amino-2-deoxy-D-glucopyranose 6-phosphate that has an alpha-configuration at the anomeric position. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 6-phosphate(1-).
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)O)O is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an UDP(3-).
The molecule CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O is an organophosphate oxoanion that is the conjugate base of N(2),N(2),N(7)-trimethylguanosine 5'-phosphate. It is a conjugate base of a N(2),N(2),N(7)-trimethylguanosine 5'-phosphate.
The molecule CCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 is A pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-d]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has the role of antineoplastic agent . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as pyrazoles , pyrrolopyrimidine .
The molecule Cc1c(N)cc(cc1N)[N+]([O-])=O Cc1c(N)cc(cc1N)[N+]([O-])=O is A member of the class of amino-nitrotoluenes that is 2,6-diaminotoluene bearing a nitro substituent at position 4. It has the role of xenobiotic metabolite . It is also related to or classified as amino-nitrotoluene .
The molecule C1=CC(=CC=C1C[C@H](C(=O)O)N)O is an optically active form of tyrosine having D-configuration. It has a role as an Escherichia coli metabolite. It is a tyrosine and a D-alpha-amino acid. It is a conjugate base of a D-tyrosinium. It is a conjugate acid of a D-tyrosinate(1-). It is an enantiomer of a L-tyrosine. It is a tautomer of a D-tyrosine zwitterion.
The molecule C(CC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N is a S-acylglutathione in which the acyl group specified is formyl. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a S-formylglutathionate(1-).
The molecule [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCC [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCC is N-stearoyl-3-ketodihydrosphingosine. Its functional parent is octadecanoate . It is also related to or classified as N-acyl-3-ketodihydrosphingosine  .
The molecule CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C is a member of the class of aminopyrimidines that is 2-ethylaminopyrimidine carrying methyl, butyl and dimethylaminosulfooxy substituents at posiitons 4, 5 and 6 respectively. It has a role as an androgen antagonist and an antifungal agrochemical. It is a secondary amino compound, a sulfamate ester, an aminopyrimidine and a pyrimidine fungicide.
The molecule C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC2=O is a cyclic dicarboxylic anhydride that is phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions. It has a role as a cross-linking reagent and an allergen. It is a cyclic dicarboxylic anhydride and a tetrachlorobenzene. It derives from a phthalic anhydride.
The molecule [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C is A phytosterol consiting of ergostane having double bonds at the 5,6- and 7,8-positions as well as a 3beta-hydroxy group.  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols , ergostanoid .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4 is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)OC(=O)CC(C)OC(=O)C)OC(=O)C)C3=CC=C(C=C3)O)OC(=O)CC(C)OC(=O)C)O is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy group at position 3', hydroxy groups at positions 4 and 4'' a (3-hydroxybutanoyl)oxy group at position 6' and [3-(acetyloxy)butanoyl]oxy groups at positions 2' and 5' respectively. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is an acetate ester, a member of phenols and a para-terphenyl. It derives from a 3-hydroxybutyric acid. It derives from a hydride of a 1,4-diphenylbenzene.
The molecule CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NCCC(=O)CCCCC(=O)N[C@@H](CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O is a ganglioside derivative derived from a GM1 skeleton linked to a GD1a skeleton through their respective amino nitrogen atoms by an adipoyl (hexanedioyl) group. It derives from a ganglioside GM1 and an alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C is an O-acylcarnitine having (7Z,10Z,13Z,16Z)-docosatetraenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine.
The molecule OP(O)(O)=O.N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 OP(O)(O)=O.N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 is A phosphate salt obtained by reaction ruxolitinib with one equivalent of phosphoric acid. Used for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has the role of antineoplastic agent . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as phosphate salt .
The molecule C[NH+]1[C@@H]2CC[C@H]1CC(C2)O is conjugate acid of tropine arising from protonation of the tertiary amino group. It is a conjugate acid of a tropine.
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C is N-[(4R,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12C=C(CO)[C@@H](O)[C@]3(O)[C@@H](OC(=O)C(\C)=C/C)C(C)=C[C@]3([C@H](C)C[C@]3([H])[C@@]1([H])C3(C)C)C2=O [H][C@@]12C=C(CO)[C@@H](O)[C@]3(O)[C@@H](OC(=O)C(\C)=C/C)C(C)=C[C@]3([C@H](C)C[C@]3([H])[C@@]1([H])C3(C)C)C2=O is A tetracyclic diterpenoid ester obtained by formal condensation of the carboxy group of (2Z)-2-methylbut-2-enoic (angelic) acid with the 3-hydroxy group of ingenol. Used for the topical treatment of actinic keratosis. It has the role of antineoplastic agent . Its functional parent is angelic acid . Its functional parent is ingenol . It is also related to or classified as carboxylic ester  . It is also related to or classified as cyclic terpene ketone , tetracyclic diterpenoid .
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]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)CO)O)NC(=O)C)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)O is a branched amino heptasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->3), (1->4) and (1->4), to the beta-D-galactose residue nearest to the non-reducing end is also linked (1->2) an alpha-L-fucose residue. It is an amino heptasaccharide and a galactosamine oligosaccharide.
The molecule C(CCCCCCC(CC)C)CCCCC(O)=O C(CCCCCCC(CC)C)CCCCC(O)=O is A methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 13. It has the role of mammalian metabolite . It has the role of Caenorhabditis elegans metabolite . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as saturated fatty acid , methyl-branched fatty acid .
The molecule C[C@H]1CCCCC[C@@H](C(=O)[C@H](CC(=O)O1)O)O is a hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1. It has a role as a metabolite. It is a hexaketide, a secondary alpha-hydroxy ketone and a macrolide.
The molecule C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)CO)O)O)OP(=O)(O)O is an N-acyl-D-glucosamine phosphate in which the N-acyl group is specified as glycoloyl and the phosphate group is located at position 6. An intermediate in the N-glycolylneuraminic acid (Neu5Gc) degradation pathway
The molecule CCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](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]([C@H](CCCCCCCCCCCCCC)O)O)O)O is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2,3-OH-24:0).
The molecule [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is also related to or classified as organophosphate oxoanion .
The molecule C/C/1=C\\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C is a germacranolide with anthelminthic, antiparasitic and antiviral activities. It has a role as an anthelminthic drug, an antiinfective agent, an antineoplastic agent, an antiparasitic agent, an antiviral drug and a metabolite. It is a germacranolide and a heterobicyclic compound.
The molecule CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O is a carboxylic acid and a carbotricyclic compound. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an antihypertensive agent, a cardiovascular drug, a vitamin K antagonist and a human blood serum metabolite.
The molecule CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.
The molecule Cn1cc[nH]c1=S Cn1cc[nH]c1=S is A member of the class of imidazoles that it imidazole-2-thione in which a methyl group replaces the hydrogen which is attached to a nitrogen. It has the role of antithyroid drug . It is also related to or classified as 1,3-dihydroimidazole-2-thiones  .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F is N-[(4S,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CN(C)C(=O)C1=CC=C(C=C1)S(=O)(=O)C1=CC(Cl)=C(NC(=O)[C@@](C)(O)C(F)(F)F)C=C1 CN(C)C(=O)C1=CC=C(C=C1)S(=O)(=O)C1=CC(Cl)=C(NC(=O)[C@@](C)(O)C(F)(F)F)C=C1 is A sulfone that is benzene substituted by [4-(dimethylcarbamoyl)phenyl]sulfonyl, chloro and [(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino groups at positions 1, 3 and 4, respectively. It is a potent and non-ATP-competitive inhibitor of pyruvate dehydrogenase kinase 2 (PDHK2) with IC50 of 6.4 nM and exhibits glucose-lowering activity. Also inhibits PDHK1 at higher levels (IC50 = 36.8 nM). It has the role of EC 2.7.11.2 - [pyruvate dehydrogenase (acetyl-transferring)] kinase inhibitor . It has the role of hypoglycemic agent . 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 tertiary alcohol  . It is also related to or classified as sulfone  . It is also related to or classified as organofluorine compound  . It is also related to or classified as benzamides , monochlorobenzenes .
The molecule [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is also related to or classified as organophosphate oxoanion .
The molecule [O-][Se](=O)(=O)[O-].[Na+].[Na+] is an inorganic sodium salt having selenate as the counterion. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an anticonvulsant and a fertilizer. It contains a selenate.
The molecule C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O)O)O is a carboxylic ester resulting from the formal condensation of caffeic acid with the hydroxy group at position 6 of the terminal glucose residue of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. It is a tetrahydroxyflavone and a carboxylic ester. It derives from a quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside and a trans-caffeic acid. It is a conjugate acid of a quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-).
The molecule CCCCCCCCCCC/C=C\\CCCCC(=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 an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-octadecenoic acid. It is an 11,12-saturated fatty acyl-CoA and an octadecenoyl-CoA. It derives from a petroselinic acid. It is a conjugate acid of a (6Z)-octadecenoyl-CoA(4-).
The molecule CN=NNC1=C(NC=N1)C(=O)N is a monocarboxylic acid amide that is dacarbazine in which one of the methyl groups is replaced by a hydrogen. It is the active metabolite of dacarbazine, and is also produced by spontaneous hydrolysis of temozolomide in the body. It has a role as an alkylating agent and an antineoplastic agent. It is a monocarboxylic acid amide, a member of imidazoles and a triazene derivative.
The molecule C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O is a homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
The molecule Oc1cc(Br)c(O)c(Br)c1 Oc1cc(Br)c(O)c(Br)c1 is 2,6-dibromohydroquinone. Its functional parent is hydroquinone . It is also related to or classified as bromohydrocarbon .