anonymous041/ChEBI-Augmented huggingface dataset:
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)C(=O)C4=CC=CC=C4 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)C(=O)C4=CC=CC=C4 is N-[(3R,9R,10R)-9-[[benzoyl(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 [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CN1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is A sterol 3-beta-D-glucoside having solasodine as the sterol component. It has the role of antifungal agent . It has the role of plant metabolite . Its functional parent is solasodine . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .
The molecule C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-4-[(3-fluorophenyl)-oxomethyl]-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 C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@@H](C(C)(C)O)O)O)O is a triterpenoid saponin of the type of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone.
The molecule CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC is a phosphatidylcholine O-38:3 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-38:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid.
The molecule Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O is A purine ribonucleoside 5'-tetraphosphate compound having 5'-guanosyl residues at the P(1)- and P(4)-positions. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of P(1),P(4)-bis(5'-guanosyl) tetraphosphate(4-) . It is also related to or classified as purine ribonucleoside 5'-tetraphosphate , guanosine 5'-phosphate .
The molecule CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O is an optically active form of 15-HETE having 15(S)-configuration.. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of 15(S)-HETE(1-) . It is also related to or classified as (5Z,8Z,11Z,13E)-15-HETE  .
The molecule [Cl-].ClCc1ccc(cc1)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34 [Cl-].ClCc1ccc(cc1)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34 is mitoTracker Red. It has the role of fluorochrome . It is also related to or classified as organic chloride salt , organic heteroheptacyclic compound .
The molecule [C@@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@@]1([C@@]([C@@H](/C=C/[C@@H](C(C)C)C)C)(CC2)[H])C)[H])[H])[H] [C@@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@@]1([C@@]([C@@H](/C=C/[C@@H](C(C)C)C)C)(CC2)[H])C)[H])[H])[H] is an 3beta-sterol that is (22E)-ergosta-5,22-diene substituted by a hydroxy group at position 3beta. It is a phytosterol found in marine algae, fish, and rapeseed oil. It has the role of biomarker . It has the role of animal metabolite . It has the role of marine metabolite . It has the role of plant metabolite . It has the role of human metabolite . It has the role of EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor . It has the role of sterol biosynthesis inhibitor . It has the role of algal metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols , ergostanoid .
The molecule COC(=O)CCCN is a methyl ester resulting from the formal condensation of gamma-aminobutyric acid with methanol. It is a primary amino compound, an amino acid ester and a methyl ester. It derives from a gamma-aminobutyric acid.
The molecule O=C1C=2C(C(=O)C3=C1C[C@](O)(CCC)CC3)=CC4=C(OC)C=CC=C4C2 O=C1C=2C(C(=O)C3=C1C[C@](O)(CCC)CC3)=CC4=C(OC)C=CC=C4C2 is 7,8,9,10-tetrahydro-9-hydroxy-4-methoxy-9-propyltetracene-6,11-dione. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O is a glycolipid, an alpha-L-rhamnoside of 3-[(3-hydroxydecanoyl)oxy]decanoic acid. It has a role as a nonionic surfactant. It is an alpha-L-rhamnoside and a glycolipid. It is a conjugate acid of a L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoate.
The molecule COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c2ccccc12 COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c2ccccc12 is an indolylmethylglucosinolate that is the conjugate base of neoglucobrassicin, obtained by deprotonation of the sulfo group. It is also related to or classified as indolylmethylglucosinolate  .
The molecule O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO is A glucotriose that is alpha-D-glucopyranosyl-(1->2)-alpha-D-glucopyranose in which the anomeric hydroxy group has been glycosylated by an alpha-D-glucopyranosyl group. It is also related to or classified as glucotriose .
The molecule CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)O is an iminium ion that is the free acid form of Fast green FCF. It is a conjugate acid of a Fast green FCF(2-).
The molecule COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CO[C@H]([C@H]3[C@@H](O2)O)C4=CC(=C(C=C4)O)OC)O is a lignan that is pinoresinol substituted by a hydroxy group at position 4. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a furofuran, a lignan and a member of guaiacols. It derives from a pinoresinol.
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 (15Z)-12-oxophyto-10,15-dienoic acid. It is a conjugate acid of (15Z)-12-oxophyto-10,15-dienoate . It is also related to or classified as oxo carboxylic acid , carbocyclic fatty acid , olefinic fatty acid .
The molecule CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])OO is a hydroperoxy fatty acid anion that is the conjugate base of 15(R)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15(R)-HPETE. It is an enantiomer of a 15(S)-HPETE(1-).
The molecule C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO is N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)N)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]3[C@]4(NC(N[C@]4(CS3)[H])=O)[H])=O)=O)N)O [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)N)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]3[C@]4(NC(N[C@]4(CS3)[H])=O)[H])=O)=O)N)O is A disaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins , disaccharide derivative .
The molecule CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC is A  fatty acid methyl ester of  linoleic acid. It has been isolated from Neolitsea daibuensis. It has the role of plant metabolite . Its functional parent is linoleic acid . It is also related to or classified as fatty acid methyl ester  .
The molecule O1C[C@@H](CC2=C1C=C(O)C=C2)C3=CC=C(OC)C=C3 O1C[C@@H](CC2=C1C=C(O)C=C2)C3=CC=C(OC)C=C3 is 4'-O-Methylequol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule COC(=O)CCCC(=O)O is a dicarboxylic acid monoester that the monomethyl ester of glutaric acid. It has a role as a human urinary metabolite. It derives from a glutaric acid.
The molecule C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O is the (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite. It has a role as an antioxidant and a plant metabolite. It is an enantiomer of a (-)-catechin.
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 the D-threo-form of isocitrate(3-). It has the role of fundamental metabolite . It is also related to or classified as isocitrate(3-)  .
The molecule OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO is the D-enantiomer of psicose. It has the role of antioxidant . It has the role of hypoglycemic agent . It has the role of antilipemic drug . It has the role of plant metabolite . It is also related to or classified as psicose .
The molecule C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)([O-])[O-].C([C@@H](C(=O)O)N)[S-].O=[Mo]=O is moCo in eukaryotic sulfite oxidase. It is a molybdopterin cofactor and a Mo-molybdopterin cofactor. It derives from a sulfurated eukaryotic molybdenum cofactor(2-).
The molecule C#CC(=O)[O-] is an acetylenic fatty acid anion and the conjugate base of propynoic acid, arising from deprotonation of the carboxylic acid group. It is a monocarboxylic acid anion, an acetylenic fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of a propynoic acid.
The molecule O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)C([C@]2([C@@]3([C@]([C@]4([C@]5(C[C@@](CC4)(C(C5)=C)O[C@H]6[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@H]([C@H](O)[C@H](O6)CO)O)CC3)[H])(CCC2)C)[H])C)=O O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)C([C@]2([C@@]3([C@]([C@]4([C@]5(C[C@@](CC4)(C(C5)=C)O[C@H]6[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@H]([C@H](O)[C@H](O6)CO)O)CC3)[H])(CCC2)C)[H])C)=O is A diterpene glycoside that is rubusoside in which the hydroxy group at position 2 of the allylic beta-D-glucoside has been converted to the corresponding beta-D-glucoside. It is a natural herbal sweetener that is 250-300 times sweeter than sucrose (though with a bitter aftertaste), extracted from the Stevia rebaudiana plant native to South America. It has the role of antioxidant . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of sweetening agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is rubusoside . Its functional parent is steviol . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as bridged compound , ent-kaurane diterpenoid , tetracyclic diterpenoid , diterpene glycoside .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C(=O)NC5=CC=CC=C5 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C(=O)NC5=CC=CC=C5 is 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule Cl[Pd]Cl Cl[Pd]Cl is A palladium coordination entity consisting of palladium(II) bound to two chlorine atoms. It has the role of catalyst . It is also related to or classified as palladium coordination entity .
The molecule O=C1NC(=NC2=C1N=CN2C3OC(COP(=O)([O-])OC4C(O)C(O)C(OC4C[NH3+])OC5C(O)C(OC6OC(CO)C(O)C([NH3+])C6O)C(NC(=O)C(O)CC[NH3+])CC5[NH3+])C(O)C3O)N O=C1NC(=NC2=C1N=CN2C3OC(COP(=O)([O-])OC4C(O)C(O)C(OC4C[NH3+])OC5C(O)C(OC6OC(CO)C(O)C([NH3+])C6O)C(NC(=O)C(O)CC[NH3+])CC5[NH3+])C(O)C3O)N is 4'-guanylylamikacin(3+). Its functional parent is amikacin(4+) . It is also related to or classified as ammonium ion derivative .
The molecule O[W](=O)(=O)[O-] is a monovalent inorganic anion that consists of tungstic acid where one of the two OH groups has been deprotonated. It is a tungsten oxoanion and a monovalent inorganic anion. It is a conjugate base of a tungstic acid. It is a conjugate acid of a tungstate.
The molecule CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O is a benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1 and by hydroxy groups at positions 3, 7, and 9. It is the most important mycotoxin produced by the black mould Alternaria species, which are the most common mycoflora infecting small grain cereals worldwide. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and a mycotoxin. It is a benzochromenone and a member of phenols.
The molecule O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) and (1->2) glycosidic linkages. It is also related to or classified as acetamides , amino trisaccharide .
The molecule [H]C(C1=CC=C(F)C=C1)=C(C(=NO)CC)C [H]C(C1=CC=C(F)C=C1)=C(C(=NO)CC)C is A-967079. It has the role of TRP channel blocker . It has the role of non-narcotic analgesic . It has the role of anti-inflammatory agent . It is also related to or classified as organic molecular entity .
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 A isocitrate(3-) that is the conjugate base of D-erythro-isocitric acid. It has the role of fundamental metabolite . It is also related to or classified as isocitrate(3-)  .
The molecule Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1 Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1 is an organic cation that is tetrazolium substituted with a dimethylthiazolyl group and two phenyl groups. The cation exists in two resonance forms. It is also related to or classified as organic cation , tetrazoles .
The molecule C([C@@H]1[C@H]([C@H](C(=O)O1)O)O)O is a five-membered form of ribonolactone having D-configuration. It has a role as a metabolite. It is a ribonolactone and a butan-4-olide. It derives from a D-ribonic acid.
The molecule CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C is an O-acyl-L-carnitine where the acyl group specified is acetyl. It facilitates movement of acetyl-CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an O-acetylcarnitine and a saturated fatty acyl-L-carnitine. It derives from a carnitine. It is an enantiomer of an O-acetyl-D-carnitine.
The molecule [H][C@@]12CC[C@@]3(C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O [H][C@@]12CC[C@@]3(C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is A rebaudioside that is steviol in which the hydroxy group is replaced by a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl group. It has the role of sweetening agent . Its functional parent is beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp . It is a conjugate acid of rebaudioside B(1-) .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as rebaudioside , trisaccharide derivative .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[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=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4 is 1-[(3R,9S,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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4 CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4 is (6R,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(O)COC(=O)C(C)=C CC(O)COC(=O)C(C)=C is an enoate ester that is the 1-methacryloyl derivative of propane-1,2-diol. It has the role of polymerisation monomer . Its functional parent is propane-1,2-diol . Its functional parent is methacrylic acid . It is also related to or classified as enoate ester  .
The molecule CCCCC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC is an enamide obtained by the formal condensation of ferulic acid with 2-(4-butylphenyl)ethanamine. It is isolated from Cuscuta reflexa and displays strong inhibitory activity against alpha-glucosidase (EC 3.2.1.20). It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is an enamide, a member of guaiacols and a secondary carboxamide. It derives from a ferulic acid.
The molecule Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O is an adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It is involved in the transportation of chemical energy during metabolic pathways. It has the role of cofactor . It has the role of micronutrient . It has the role of nutraceutical . It has the role of fundamental metabolite . It is a conjugate acid of ATP(3-) . It is also related to or classified as purine ribonucleoside 5'-triphosphate , adenosine 5'-phosphate .
The molecule C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)([O-])[O-] is an organophosphate oxoanion resulting from deprotonation of the phosphate OH groups of D-glucopyranose 6-phosphate; major species at pH 7.3. It has a role as a human metabolite. It derives from a D-glucopyranose. It is a conjugate base of a D-glucopyranose 6-phosphate.
The molecule C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 is A precorrin carboxylic acid anion that is the heptaanionic form of precorrin-6A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of precorrin-6X(8-) . It is also related to or classified as precorrin carboxylic acid anion .
The molecule O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO is A glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-glucopyranoside. It is also related to or classified as glucotriose .
The molecule CC1=C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(C[C@H](CC4(C)C)O)C is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries an alpha-configured hydroxy group at C-2. It has a role as a plant metabolite.
The molecule O[C@H]1C=C(C=C[C@]1(O)C(O)=O)C(O)=O O[C@H]1C=C(C=C[C@]1(O)C(O)=O)C(O)=O is (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid. It is a conjugate acid of (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate . It is also related to or classified as cyclohexadienedicarboxylic acid .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)O)NC(=O)C)O)O)O is an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. Commonly known as Lewis x trisaccharide or Le(x). It has a role as an epitope.
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 (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid. Its functional parent is cyclohexanecarboxylic acid . It is a conjugate acid of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate . It is also related to or classified as hydroxy monocarboxylic acid .
The molecule C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O is 1-[2-[4-[(8S,9S,10S)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes , ring assembly , azetidines .
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/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 is substituted by a decaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-decaprenylbenzoate.
The molecule CCCCC/C=C\\C[C@H]1[C@@H](O1)[C@@H](/C=C\\C/C=C\\CCCC(=O)O)O is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,8Z,14Z)-icosa-5,9,14-trienoic acid having additional (10R)-hydroxy- and (11S,12S)-epoxy groups. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoate.
The molecule CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1 is the (S)-(-) (more active) enantiomer of timolol. A beta-adrenergic antagonist, both the hemihydrate and the maleate salt are used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It has the role of beta-adrenergic antagonist . It has the role of antihypertensive agent . It has the role of anti-arrhythmia drug . It has the role of antiglaucoma drug . It is also related to or classified as timolol  .