anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [Al+]Cl [Al+]Cl is chloridoaluminium(1+). It is also related to or classified as chlorine molecular entity , polyatomic ion , aluminium coordination entity , radical ion .
The molecule O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[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)NC(C)=O)O)N)C(O)=O)O[C@@H]4[C@H](O)[C@H](O[C@@]([C@H]4O)([C@@H](OP(=O)(OCCN)O)CO[C@H]5O[C@@]([C@H]([C@@H]([C@@H]5O)O)O)([C@@H](O)CO[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(O)=O)O)O)N)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H] O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[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)NC(C)=O)O)N)C(O)=O)O[C@@H]4[C@H](O)[C@H](O[C@@]([C@H]4O)([C@@H](OP(=O)(OCCN)O)CO[C@H]5O[C@@]([C@H]([C@@H]([C@@H]5O)O)O)([C@@H](O)CO[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(O)=O)O)O)N)[H])[H])O[C@@H]7[C@H](O)[C@H](O[C@@]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]9[C@@H](C[C@@](O[C@@]9([C@H](O)CO[C@@H]%10[C@@H]([C@H]([C@H](CO%10)N)O)O)[H])(C(O)=O)O)O[C@@]%11(C[C@H]([C@H]([C@](O%11)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%12O[C@@]([C@H]([C@@H]([C@@H]%12O[C@H]%13O[C@@]([C@H]([C@@H]([C@@H]%13O)O)O)([C@@H](O)CO)[H])O)O)([C@H](O)CO)[H] is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region. The 2-amino-2-deoxy-beta-D-galacturonic acid (beta-D-GalAN) residue may or may not be present. It is also related to or classified as oligosaccharide derivative .
The molecule COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)OCC3=CN=C(S3)Cl COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)OCC3=CN=C(S3)Cl is N-[[4-[(2-chloro-5-thiazolyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .
The molecule FC1=C(C2=C(N(C(=O)N(C[C@H](NCCCC(O)=O)C3=CC=CC=C3)C2=O)CC4=C(C=CC=C4F)C(F)(F)F)C)C=CC=C1OC FC1=C(C2=C(N(C(=O)N(C[C@H](NCCCC(O)=O)C3=CC=CC=C3)C2=O)CC4=C(C=CC=C4F)C(F)(F)F)C)C=CC=C1OC is Elagolix. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=C(C(CC=C1)(C)C)CCC(=O)C is a member of the class of cyclohexadienes that is cyclohexa-1,3-diene substituted by a 3-oxobutyl group at position 1 and by methyl groups at positions 2 and 6. It has a role as a human urinary metabolite and a flavouring agent. It is a cyclohexadiene and a methyl ketone.
The molecule CC(C)(O)C1Cc2c(O1)ccc1ccc(=O)oc21 CC(C)(O)C1Cc2c(O1)ccc1ccc(=O)oc21 is the angular furanocoumarin analogue of the linear furanocoumarin marmesin.  It is also related to or classified as tertiary alcohol  . It is also related to or classified as furanocoumarin .
The molecule C1(=CC=C(C=C1)C#N)CO C1(=CC=C(C=C1)C#N)CO is 4-cyanobenzyl alcohol. Its functional parent is benzyl alcohol . It is also related to or classified as aromatic primary alcohol  .
The molecule C/C(/CCOP(=O)([O-])[O-])=C\C(=O)[O-] C/C(/CCOP(=O)([O-])[O-])=C\C(=O)[O-] is major microspecies at pH 7.3. It is also related to or classified as carboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[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)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C is 4-(dimethylamino)-N-[(3R,9R,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCCC#N is a fatty nitrile obtained by formal condensation of stearic (octadecanoic) acid with ammonia. It has a role as a plant metabolite. It derives from an octadecanoic acid.
The molecule [O-]P(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[O-] [O-]P(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[O-] is A phosphate monoester dianion obtained by deprotonation of the phosphate OH groups of mannose-1D-myo-inositol 1-phosphate; major species at pH 7.3. It is also related to or classified as phosphate monoester dianion  .
The molecule CCCNC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4 CCCNC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4 is (6R,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule Cl.Cl.CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1 Cl.Cl.CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1 is A hydrochloride obtained by combining eprazinone with two molar equivalents of hydrochloric acid. It has the role of mucolytic . It is also related to or classified as hydrochloride .
The molecule O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)N)C(O)=O)O[C@@H]3[C@H](O)[C@H](O[C@@]([C@H]3O)([C@@H](OP(=O)(OCCN)O)CO[C@H]4O[C@@]([C@H]([C@@H]([C@@H]4O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]7[C@@H](C[C@@](O[C@@]7([C@H](O)CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)[H])(C(O)=O)O)O[C@@]9(C[C@H]([C@H]([C@](O9)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%10O[C@@]([C@H]([C@@H]([C@@H]%10O)O)O)([C@H](O)CO)[H] O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)N)C(O)=O)O[C@@H]3[C@H](O)[C@H](O[C@@]([C@H]3O)([C@@H](OP(=O)(OCCN)O)CO[C@H]4O[C@@]([C@H]([C@@H]([C@@H]4O)O)O)([C@@H](O)CO)[H])[H])O[C@@H]5[C@H](O)[C@H](O[C@@]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)([C@@H](O)CO)[H])O[C@@H]7[C@@H](C[C@@](O[C@@]7([C@H](O)CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)[H])(C(O)=O)O)O[C@@]9(C[C@H]([C@H]([C@](O9)([C@H](O)CO)[H])O)O)C(O)=O)O[C@H]%10O[C@@]([C@H]([C@@H]([C@@H]%10O)O)O)([C@H](O)CO)[H] is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region. It is also related to or classified as oligosaccharide derivative .
The molecule C1COCCN1C2=CC(=NC(=N2)N3CCOCC3)NNC(=O)C4=CC(=C(C=C4)Cl)Cl C1COCCN1C2=CC(=NC(=N2)N3CCOCC3)NNC(=O)C4=CC(=C(C=C4)Cl)Cl is N'-[2,6-bis(4-morpholinyl)-4-pyrimidinyl]-3,4-dichlorobenzohydrazide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule OC1=CC(O)=C(C=C1)C(=O)\C=C\C1=CC(O)=C(O)C=C1 OC1=CC(O)=C(C=C1)C(=O)\C=C\C1=CC(O)=C(O)C=C1 is A chalcone that is (E)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'. It has the role of radiosensitizing agent . It has the role of geroprotector . 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 tyrosine kinase inhibitor . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of plant metabolite . It is also related to or classified as chalcones  . It is also related to or classified as polyphenol .
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N is an adenosine 3'-phosphate with a monophosphate group at the 3'-position. It has a role as a mouse metabolite, a human metabolite and an Escherichia coli metabolite. It is an adenosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a 3'-AMP(2-).
The molecule CC1=CC(C)=C(O)C=C1 CC1=CC(C)=C(O)C=C1 is A member of the class of phenols that phenol substituted by methyl groups at positions 2 and 4. It has the role of volatile oil component . It has the role of disinfectant . It is also related to or classified as phenols  . It is also related to or classified as aromatic fungicide .
The molecule C(C(C(C(=O)O)O)C(=O)O)C(=O)O is a tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group. It has a role as a fundamental metabolite. It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of an isocitrate(1-).
The molecule [H+].CS([O-])(=O)=O.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1 [H+].CS([O-])(=O)=O.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1 is doxazosin mesylate. It has the role of geroprotector . It is also related to or classified as methanesulfonate salt .
The molecule [O-]P(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)[O-] [O-]P(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)[O-] is an anionic phospholipid that is the conjugate base of phosphomycoketide C32 obtained by deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as anionic phospholipid .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CCC2CC(C1)OO)[H])(CCC4)[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CCC2CC(C1)OO)[H])(CCC4)[H])C)[H])C is an androstanoid that is androstane carrying a hyroperoxy substituent at position 3. It is also related to or classified as peroxol  . It is also related to or classified as androstanoid .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CN=C3 is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCCC3)C is N-[(4S,7S,8R)-5-(cyclopentylmethyl)-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 CCC(C)(C)C(C)C is a branched alkane that is pentane carrying one methyl group at positions 2, and two methyl groups at position 3. It has a role as a human metabolite, a bacterial metabolite and a mammalian metabolite. It is an alkane and a volatile organic compound.
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)N)O is a tripeptide composed of L-lysine, L-glutamic acid and L-threonine joined in sequence by peptide linkages. It derives from a L-lysine, a L-glutamic acid and a L-threonine.
The molecule [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OP(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)[O-] [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OP(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)[O-] is an anionic phospholipid that is the conjugate base of beta-D-mannosyl C32-phosphomycoketide obtained by deprotonation of the phosphate OH group; major species at pH 7.3. Its functional parent is phosphomycoketide C32(2-) . It is also related to or classified as anionic phospholipid .
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-[[(2S,3R,4S)-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 CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)N/C(=N/C4CCCCC4)/NC5CCCCC5.Cl.[Cl-] CCCC[P+](CCCC)(CCCC)CC1=CC=C(C=C1)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)N/C(=N/C4CCCCC4)/NC5CCCCC5.Cl.[Cl-] is wIN 64338 hydrochloride is a potent, selective, nonpeptide competitive antagonist of bradykinin B2 receptor. It is also related to or classified as organic molecular entity .
The molecule CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2 CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2 is the S enantiomer of camphorsulfonate. It is also related to or classified as camphorsulfonate anion  .
The molecule CC1=CC(=NC2=C1C3=C(S2)C(=O)N=C(N3)SCC4=CC=CC=C4)C CC1=CC(=NC2=C1C3=C(S2)C(=O)N=C(N3)SCC4=CC=CC=C4)C is 7,9-dimethyl-2-(phenylmethylthio)-1H-pyrido[2,3]thieno[2,4-b]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule O(C1C(O)C(O)C(OC1CO)OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)C4OC(C(O)C4O)CO O(C1C(O)C(O)C(OC1CO)OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)C4OC(C(O)C4O)CO is Okanin 4'-alpha-L-arabinofuranosyl-(1->4)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule OC[C@@H](OP(O)(O)=O)[C@@H](O)C(O)=O OC[C@@H](OP(O)(O)=O)[C@@H](O)C(O)=O is A phosphoerythronic acid that consists of D-erythronic acid bearing an O-phospho substituent at position 3. Its functional parent is D-erythronic acid . It is also related to or classified as phosphoerythronic acid .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)O)O)O is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-15-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-15-hydroxypentadec-2-enoic acid. It is a conjugate acid of an oscr#25(1-).
The molecule C\C=C\C=C/C(O)=O C\C=C\C=C/C(O)=O is one of four possible geometric isomers of sorbic acid, having cis- and trans-double bonds at positions 2 and 4 respectively. It is also related to or classified as sorbic acid  .
The molecule [Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC [Cl-].[Cl-].COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC is the dichloride salt of meso-doxacurium.   It is also related to or classified as diester  . It is also related to or classified as chloride salt , quaternary ammonium salt .
The molecule OI(=O)(O)([O-])([O-])[O-] is a trivalent inorganic anion obtained by removal of three protons from orthoperiodic acid It is an orthoperiodate ion and a trivalent inorganic anion. It is a conjugate base of an orthoperiodate(2-). It is a conjugate acid of an orthoperiodate(4-).
The molecule [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCC=2C=CC=CC2)=O [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCC=2C=CC=CC2)=O is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 9-phenylnonanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .
The molecule C1(=CC2=C3C(=C1)NC(=C3CCNC2=O)C4=CC=C(C=C4)CNC)F.[C@@]12(C([C@H](CC1)CC2=O)(C)C)CS(O)(=O)=O C1(=CC2=C3C(=C1)NC(=C3CCNC2=O)C4=CC=C(C=C4)CNC)F.[C@@]12(C([C@H](CC1)CC2=O)(C)C)CS(O)(=O)=O is A camphorsulfonate salt obtained by reaction of rucaparib with one molar equivalent of (1S,4R)-camphorsulfonic acid. It is an inhibitor of poly (ADP-ribose) polymerase and is used as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor . It is also related to or classified as azepinoindole , camphorsulfonate salt .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C is 2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O is a dihydroxyflavanone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a Brassica napus metabolite and a fungal xenobiotic metabolite. It is a dihydroxyflavanone, a polyphenol and a member of 4'-hydroxyflavanones. It derives from a flavanone.
The molecule CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C-](C(=O)OC)C6=c31 CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg--]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C-](C(=O)OC)C6=c31 is A cyclic tetrapyrrole anion arising from deprotonation at the 21-position of chlorophyll a. It has the role of cofactor . It is also related to or classified as chlorophyll(1-)  . It is also related to or classified as cyclic tetrapyrrole anion .
The molecule OC(CCCCCCCCC(O)CC(O)=O)CCC OC(CCCCCCCCC(O)CC(O)=O)CCC is Turpetholic acid A. It is also related to or classified as long-chain fatty acid  .
The molecule [H]OB([H])B([H])O[H] [H]OB([H])B([H])O[H] is hypodiboronic acid. It has the role of inorganic acid . It is also related to or classified as boron oxoacid .
The molecule CC(=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a methyl ketone.
The molecule [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCC=2C=CC=CC2)=O [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCC=2C=CC=CC2)=O is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 7-phenylheptanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3 is 2-methoxy-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1(=CC=C(C(N1)=O)[C@@H]2[C@@H]([C@@H](C(O)=O)NC2)CC(=O)O)C(=O)O C1(=CC=C(C(N1)=O)[C@@H]2[C@@H]([C@@H](C(O)=O)NC2)CC(=O)O)C(=O)O is A pyrrolidinecarboxylic acid that is siolated from the poisonous mushroom Clitocybe amoenolens. It has the role of neurotoxin . It has the role of NMDA receptor agonist . It has the role of fungal metabolite . Its functional parent is L-proline . It is also related to or classified as tricarboxylic acid , pyridone , pyrrolidinecarboxylic acid .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5 is N-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=CC(=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 5'. It derives from a flavone.
The molecule C=12CCC=3C=C(C=C(C3C(C1N=CC(=C2)Br)C4CCN(CC4)C(=O)CC5CCN(CC5)C(N)=O)Br)Cl C=12CCC=3C=C(C=C(C3C(C1N=CC(=C2)Br)C4CCN(CC4)C(=O)CC5CCN(CC5)C(N)=O)Br)Cl is A benzocycloheptapyridine that is benzo[5,6]cyclohepta[1,2-b]pyridine which is substituted at positions 3 and 10 by bromines, at position 8 by chlorine, and at position 11 by an N-acetylpiperidin-4-yl group in which one of the hydrogens of the acetyl moiety has been replaced by a 1-carbamoylpiperidin-4-yl group. It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  . It is also related to or classified as ureas , heteroarylpiperidine , N-acylpiperidine , benzocycloheptapyridine .
The molecule C[C@@]12C[C@@H]3[C@@H]([C@]1(CC(=O)[C@@]4([C@H]2CC=C5[C@H]4C=C(C(=O)C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@]([C@]7([C@@](O3)(CC(O7)(C)C)O)O)(C)O is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as a plant metabolite and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a beta-D-glucoside, a hexacyclic triterpenoid, a monosaccharide derivative and a triterpenoid saponin.
The molecule OC(CC([O-])=O)CC([O-])=O OC(CC([O-])=O)CC([O-])=O is A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 3-hydroxyglutaric acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .
The molecule [C@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O [C@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O is an N-acyl-beta-D-galactosylsphingosine where the ceramide N-acyl group is specified as oleoyl. Its functional parent is oleic acid . It is also related to or classified as beta-D-glucosyl-N-acylsphingosine  .
The molecule CC1=NN(C(=O)C2=C1SC3=CC=CC=C32)C(C)C(=O)O CC1=NN(C(=O)C2=C1SC3=CC=CC=C32)C(C)C(=O)O is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC[C@H]1N(C(C)C)C2=NC(NC3=C(OC)C=C(C=C3)C(=O)N[C@H]3CC[C@@H](CC3)N3CCN(CC4CC4)CC3)=NC=C2N(C)C1=O CC[C@H]1N(C(C)C)C2=NC(NC3=C(OC)C=C(C=C3)C(=O)N[C@H]3CC[C@@H](CC3)N3CCN(CC4CC4)CC3)=NC=C2N(C)C1=O is A member of the class of pteridines that is (7R)-7-ethyl-5-methyl-8-(propan-2-yl)-7,8-dihydropteridin-6(5H)-one substituted by a [4-({trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}carbamoyl)-2-methoxyphenyl]amino group at position 2. It is as polo-like kinase 1 inhibitor (IC50 = 0.87 nM) with potential antineoplastic activity. It has the role of EC 2.7.11.21 (polo kinase) inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzamides , monomethoxybenzene , piperazines , pteridines , substituted aniline , secondary amino compound , tertiary amino compound , cyclopropanes .