anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C(C(=O)C(C(=O)[O-])N)OP(=O)([O-])[O-] is trianion of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2-amino-3-oxo-4-(phosphonooxy)butanoic acid.
The molecule CC1=CC=C(C=C1)/C(=C\\CN2CCCC2)/C3=CC=CC=N3.O.Cl is a hydrate that is the monohydrate form of triprolidine hydrochloride. A sedating antihistamine, it is used for the symptomatic relief of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It contains a triprolidine hydrochloride (anh.).
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O is an organophosphate oxoanion that is the trianion obtained by removal of the three protons from the diphosphate group of 2-trans,6-trans-farnesyl diphosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule O=C1C2=C(O)C=3C(=C(O)C=C(C3)C)C(=C2C(=O)C=4C1=C(O)C=CC4)O O=C1C2=C(O)C=3C(=C(O)C=C(C3)C)C(=C2C(=O)C=4C1=C(O)C=CC4)O is Sharkquinone. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule CC1CCCCC1NC(=S)NC(=O)C2=CC=CC=C2Br CC1CCCCC1NC(=S)NC(=O)C2=CC=CC=C2Br is 2-bromo-N-[[(2-methylcyclohexyl)amino]-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule O[C@@H](CCCCC)/C=C/C=C\C/C=C\C=C\C(=O)CCCC(O)=O O[C@@H](CCCCC)/C=C/C=C\C/C=C\C=C\C(=O)CCCC(O)=O is an icosanoid that is (6E,8Z,11Z,13E)-icosatetraenoic acid substituted at positions 5 and 15 by oxo and hydroxy groups respectively. It has the role of human xenobiotic metabolite . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as icosanoid  . It is also related to or classified as enone  . It is also related to or classified as hydroxy polyunsaturated fatty acid , oxo fatty acid .
The molecule OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O is A D-sorbopyranose with an alpha-configuration at the anomeric center. It is also related to or classified as D-sorbopyranose  .
The molecule [C@H]([C@@H](C(=O)[O-])O)(C(=O)O)O is a tartrate(1-). It is a conjugate base of a D-tartaric acid. It is a conjugate acid of a D-tartrate(2-). It is an enantiomer of a L-tartrate(1-).
The molecule [Be+] [Be+] is beryllium(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as beryllium cation .
The molecule C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)N C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)N is 2-chloro-4-nitrobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule [Kr] [Kr] is krypton atom. It has the role of NMR chemical shift reference compound . It is also related to or classified as noble gas atom , p-block element atom .
The molecule O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H](O)[C@@H](O)[C@H](O8)CSC)O)O)O)CO O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H](O)[C@@H](O)[C@H](O8)CSC)O)O)O)CO is an octasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, three mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as octasaccharide derivative .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O is a C85 alpha-mycolic acid produced by Mycobacterium tuberculosis having a C58 meromycolic chain with one cis cyclopropyl function, one methoxy function and one methyl subsituent, and a saturated C24 alpha-branch. It has a role as a bacterial metabolite and an allergen. It is a mycolic acid and a hydroxy fatty acid.
The molecule [C@@H]1(O)[C@H](O)[C@H](O)[C@@H](O)C(=O)C1 [C@@H]1(O)[C@H](O)[C@H](O)[C@@H](O)C(=O)C1 is 2-deoxy-4-epi-scyllo-inosose. It is also related to or classified as scyllo-inositol  . It is also related to or classified as tetrahydroxycyclohexanone .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C is 1-[[(3S,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(CCC1=CC=C(C=C1)O)[NH2+]CCC2=CC(=C(C=C2)O)O.[Cl-] is the hydrochloride salt of dobutamine. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used to increase the contractility of the heart in the management of acute heart failure. It has a role as a cardiotonic drug, a sympathomimetic agent and a beta-adrenergic agonist. It contains a dobutamine.
The molecule O(C(=O)CCC)C1=CC=CC=C1 O(C(=O)CCC)C1=CC=CC=C1 is Phenyl butyrate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .
The molecule [H][C@]12C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@]1([H])[C@H](O)[C@H](NC)[C@@H](O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O)O2 [H][C@]12C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@]1([H])[C@H](O)[C@H](NC)[C@@H](O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O)O2 is an aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group. It has the role of antimicrobial agent . It has the role of antibacterial drug . It is also related to or classified as organic heterobicyclic compound , aminoglycoside , 2-deoxystreptamine derivative .
The molecule C=1(C=C(C2=C(C1)O[C@@H](CC2)C3=CC=CC=C3)OC)OC C=1(C=C(C2=C(C1)O[C@@H](CC2)C3=CC=CC=C3)OC)OC is Tephrowatsin E. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-Dgalactosyl residue and an N-acetyl-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2 with undefined anomeric stereochemistry at the reducing-end galactose residue. It has a role as an epitope. It is an amino oligosaccharide and an amino pentasaccharide.
The molecule CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.C(=C\\C(=O)O)\\C(=O)O is the maleic acid salt of the active (S)-enantiomer of timolol, comprising equimolar amounts of (S)-timolol and maleic acid. It has a role as an antihypertensive agent, an anti-arrhythmia drug, a beta-adrenergic antagonist and an antiglaucoma drug. It contains a (S)-timolol (anhydrous).
The molecule O=C1C=C[C@@]23[C@H](O)C[C@@H](CC2[C@@]1(CCC(=O)OC)C)C(C3)=C O=C1C=C[C@@]23[C@H](O)C[C@@H](CC2[C@@]1(CCC(=O)OC)C)C(C3)=C is 13R-hydroxyplatencinic acid methyl ester. It is also related to or classified as fatty acid ester  .
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)CNC 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)CNC is 1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule Nc1nc(O)c2N=C(CO)CNc2n1 Nc1nc(O)c2N=C(CO)CNc2n1 is A dihydropterin that is 7,8-dihydropteridin-4-ol substituted at positions 2 and 6 by amino and hydroxymethyl groups respectively. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as dihydropterin .
The molecule O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O[C@@H]7[C@H](O)[C@@H](O)[C@H](O7)CSC)O)O)O)CO O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O[C@@H]7[C@H](O)[C@@H](O)[C@H](O7)CSC)O)O)O)CO is A heptasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, two mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as heptasaccharide derivative .
The molecule C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)N is a tripeptide composed of L-phenylalanine, L-tryptophan, and L-alanine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-tryptophan and a L-alanine.
The molecule C1=2C(C=C(OC1=CC(=CC2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=4C=C(OC)C(=C(C4)OC)O[C@H]([C@@H](C5=CC(OC)=C(C=C5)O)O)CO)=O C1=2C(C=C(OC1=CC(=CC2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=4C=C(OC)C(=C(C4)OC)O[C@H]([C@@H](C5=CC(OC)=C(C=C5)O)O)CO)=O is A dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has the role of plant metabolite . Its functional parent is 3',5'-di-O-methyltricetin . Its functional parent is (-)-(7R,8S)-guaiacylglycerol . It is also related to or classified as beta-D-glucoside  .    It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dimethoxyflavone , polyphenol , monohydroxyflavone , monosaccharide derivative .
The molecule CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCC[NH+]3CCCCC3)C4=CC=CC=C4 is a piperidinium ion resulting from the protonation of the nitrogen atom of flavoxate. It is a conjugate acid of a flavoxate.
The molecule S([C@]12N(O[C@H]3[C@H](O)C=C[C@H]([C@]3(C1)O)O)C(=O)[C@]4(OC=5C(OC)=CC=CC5[C@H]4SC)N(C2=O)C)C S([C@]12N(O[C@H]3[C@H](O)C=C[C@H]([C@]3(C1)O)O)C(=O)[C@]4(OC=5C(OC)=CC=CC5[C@H]4SC)N(C2=O)C)C is Penicisulfuranol F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule [NH3+]CCCCNC(=O)\C=C\c1ccc(O)c(O)c1 [NH3+]CCCCNC(=O)\C=C\c1ccc(O)c(O)c1 is the conjugate acid of N-caffeoylputrescine; major species at pH 7.3. It is a conjugate acid of N-caffeoylputrescine . It is also related to or classified as ammonium ion derivative .
The molecule [H]C(=C([H])C([O-])=O)C(O)=O [H]C(=C([H])C([O-])=O)C(O)=O is hydrogen butenedioate. It is a conjugate acid of butenedioate . It is also related to or classified as dicarboxylic acid monoanion .
The molecule N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC=1N=CNC1)CO)[C@H](O)C N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC=1N=CNC1)CO)[C@H](O)C is A tripeptide composed of L-threonine, L-serine and L-histidine residues joined in sequence. It is also related to or classified as tripeptide  .
The molecule C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N)O)O)N is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is a conjugate base of a 6'''-hydroxyneomycin C(5+).
The molecule C[C@H]1CC[C@@H](CC1=O)C(C)=C C[C@H]1CC[C@@H](CC1=O)C(C)=C is A dihydrocarvone in (S,S) configuration. It is also related to or classified as dihydrocarvone  .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule OC1=CC=C(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O OC1=CC=C(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O is A N(1),N(5),N(10)-tricaffeoyl spermidine in which the three double bonds adopt trans-configuration. Its functional parent is trans-caffeic acid . It is also related to or classified as N(1),N(5),N(10)-tricaffeoyl spermidine  .
The molecule [C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO)CO[C@H]8O[C@@H]([C@H]([C@@H]8O[C@@H]9O[C@@H]([C@H]([C@@H]9O)O)CO[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@@H]%11[C@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O[C@@H]%12[C@H]([C@H]([C@@H]([C@H](O%12)CO)O)O)O)O)CO [C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO)CO[C@H]8O[C@@H]([C@H]([C@@H]8O[C@@H]9O[C@@H]([C@H]([C@@H]9O)O)CO[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@@H]%11[C@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O[C@@H]%12[C@H]([C@H]([C@@H]([C@H](O%12)CO)O)O)O)O)CO is an oligosaccharide that is a branched dodecasaccharide comprising six D-arabinofuranose and six mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->2)-alpha-mannosyl-(1->2)-alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl pentasaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. It is also related to or classified as oligosaccharide  .
The molecule CCCCC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO is a polyunsaturated fatty acid anion that is the conjugate base of (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid.
The molecule C=1N(C=C([C@@H]2C[C@H](O)[C@](C21)(C(=O)[O-])NC(CS(N)(=O)=O)=O)C(N)=O)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=6C(N=C5)=C(N)N=CN6)[C@H](O)[C@@H]4O)(=O)[O-])(=O)[O-])[C@@H](O)[C@H]3O C=1N(C=C([C@@H]2C[C@H](O)[C@](C21)(C(=O)[O-])NC(CS(N)(=O)=O)=O)C(N)=O)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=6C(N=C5)=C(N)N=CN6)[C@H](O)[C@@H]4O)(=O)[O-])(=O)[O-])[C@@H](O)[C@H]3O is major microspecies at pH 7.3. It is also related to or classified as organic anion .
The molecule C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CCCCN)N)O is a tetrapeptide composed of L-lysine, L-threonine, L-tryptophan and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-tryptophan, a L-threonine and a L-tyrosine.
The molecule [H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)N(C)C)C(C)N(C)C(C)=O [H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)N(C)C)C(C)N(C)C(C)=O is A steroid alkaloid that is pregn-5-ene substituted by a dimethylamino group at position 3beta, a methyl group at position 20S, and an acetyl(methyl)amino group at position 21. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite .   It is also related to or classified as aza-steroid  . It is also related to or classified as acetamides , steroid alkaloid , tertiary amino compound .
The molecule CC(OC1=NC(F)=C(Cl)C(N)=C1Cl)C(=O)OCC1CCCO1 CC(OC1=NC(F)=C(Cl)C(N)=C1Cl)C(=O)OCC1CCCO1 is A carboxylic ester resulting from the formal condensation of the carboxy group of 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoic acid with the hydroxy group of tetrahydrofuran-2-ylmethanol. Its functional parent is 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoic acid .  It is also related to or classified as carboxylic ester  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as oxolanes , aromatic ether , aminopyridine , chloropyridine .
The molecule N[C@@H](CCC(=O)NO)C(O)=O N[C@@H](CCC(=O)NO)C(O)=O is A hydroxamic acid that is L-glutamine hydroxylated at N-5. Its functional parent is L-glutamic acid . It is also related to or classified as glutamic acid derivative , hydroxamic acid .
The molecule O=C1N2[C@H](C(=O)N[C@@H]1C)C[C@@](C(=O)NCCCC(=O)C)(C)CC2 O=C1N2[C@H](C(=O)N[C@@H]1C)C[C@@](C(=O)NCCCC(=O)C)(C)CC2 is Nocarazepine A. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .
The molecule CC(=CCC1=C(C=C(C=C1)C2=C(C(=O)C3=C4C(=C(C(=C3O2)CC=C(C)C)O)CCC(O4)(C)C)O)O)C is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, and prenyl groups at positions 8 and 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol, an organic heterotricyclic compound, an extended flavonoid, a trihydroxyflavone and a pyranochromane.
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)CCCN(C)C 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)CCCN(C)C is N-[(3R,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O1[C@@H]([C@H]([C@@H](C1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO O1[C@@H]([C@H]([C@@H](C1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO is A heptasaccharide composed of three mannopyranose and four arabinofuranose residues in an alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It has the role of epitope . It is also related to or classified as heptasaccharide .
The molecule CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC is the ester obtained by formal condensation of 4-butylaminobenzoic acid with nonaethylene glycol monomethyl ether. Structurally related to procaine and benzocaine, it has an anaesthetic effect on the stretch sensors in the lungs, and is used as a non-narcotic cough suppressant. It has a role as an antitussive and an anaesthetic. It is a benzoate ester, a substituted aniline and a secondary amino compound. It derives from a 4-(butylamino)benzoic acid and a nonaethylene glycol monomethyl ether.
The molecule O(C(C1=CC=CC=C1)C)C(=O)C O(C(C1=CC=CC=C1)C)C(=O)C is 1-Phenylethyl acetate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .
The molecule [H][C@]1(CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1=NC(=CS1)C(=O)C1=CC=C(F)C=C1 [H][C@]1(CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1=NC(=CS1)C(=O)C1=CC=C(F)C=C1 is lCL161 is a small molecule inhibitor of IAPs that has potent antitumour activity in a range of solid tumours. In HCC, response to LCL161 therapy has shown to be mediated by Bcl-2 expression. It has the role of antineoplastic agent . It has the role of apoptosis inducer .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as 1,3-thiazoles , N-acylpyrrolidine , aromatic ketone , L-alanine derivative .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3 C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3 is 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. 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[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O is a CDP-D-abequose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a CDP-alpha-D-abequose(2-).
The molecule CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1 CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1 is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
The molecule O=C1C(COc2ccccc12)c1ccccc1 O=C1C(COc2ccccc12)c1ccccc1 is isoflavone in which the double bond between positions 2 and 3 has been reduced to a single bond. It is also related to or classified as isoflavanones  .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C is N-[(3S,9S,10R)-9-[(dimethylamino)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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO is 7alpha,26-dihydroxycholest-4-en-3-one. It has the role of bile acid metabolite . It is also related to or classified as 7alpha-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 26-hydroxy steroid , cholestanoid .