anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C([O-])=O [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C([O-])=O is A monocarboxylic acid anion that is the conjugate base of quillaic acid, resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)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)NC(=O)C)O)NC(=O)C)O is a linear amino trisaccharide consisting of three N-acetyl-beta-D-glucosamine residues linked (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O is A UDP-sugar in which the sugar component is L-iduronic acid. Its functional parent is L-idopyranuronic acid . It is a conjugate acid of UDP-L-iduronate(3-) . It is also related to or classified as UDP-sugar  . It is also related to or classified as iduronates .
The molecule CC(C)C1=CC(=C2C(=C1O)C(=O)CC3[C@@]2(CCC4=C3COC4=O)C)O is a tetracyclic diterpenoid with formula C20H22O5, originally isolated from the dried root outer bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a member of benzenediols, a cyclic ketone, a tetracyclic diterpenoid and a gamma-lactone.
The molecule Cl.CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21 Cl.CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)-c4ccc(cc4C)-c4noc(C)n4)c3cc21 is A hydrochloride that is the monohydrochloride salt of SB 224289. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has the role of serotonergic antagonist . It has the role of prodrug . It is also related to or classified as hydrochloride .
The molecule Cl.ClC1=CC(=CC=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O Cl.ClC1=CC(=CC=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O is the hydrochloride salt of L-778,123. It is a dual inhibitor of FPTase and GGPTase-I (IC50 of 2nM and 98nm, respectively) and exhibits anti-cancer properties. It has the role of radiosensitizing agent . It has the role of antineoplastic agent . It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor . It has the role of EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor . It is also related to or classified as hydrochloride .
The molecule C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)CCCC2(C)C is a organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of tuberculosinyl diphosphate. It is a conjugate base of a tuberculosinyl diphosphate.
The molecule C=1C=CC=C(C1N)OS([O-])(=O)=O C=1C=CC=C(C1N)OS([O-])(=O)=O is A phenylsulfate oxoanion that is the conjugate base of 2-aminophenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion  .
The molecule OC(C[C@@H](CC)O)=O OC(C[C@@H](CC)O)=O is A 3-hydroxypentanoic acid in which the chiral centre at position 3 has R-configuration. It is a conjugate acid of (R)-3-hydroxypentanoate . It is also related to or classified as 3-hydroxypentanoic acid  .
The molecule OC(=O)C1CCSCC(=N1)C(O)=O OC(=O)C1CCSCC(=N1)C(O)=O is A member of the class of thiazepinedicarboxylic acids that is 2,5,6,7-tetrahydro-1,4-thiazepine substituted by carboxy groups at positions 3 and 5. It is also related to or classified as thiazepinedicarboxylic acid .
The molecule C(NCN1CCOCC1)(=O)C=2C=NC=CN2 C(NCN1CCOCC1)(=O)C=2C=NC=CN2 is morinamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as pyrazines , morpholines .
The molecule CC[C@@H](C(=O)[O-])O is a hydroxy monocarboxylic acid anion that is the conjugate base of (S)-2-hydroxybutyric acid, obtained by decarboxylation of the carboxy group. It is a conjugate base of a (S)-2-hydroxybutyric acid.
The molecule CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O is A member of the class of piperidines that is L-tyrosine in which a hydrogen attached to the amino group is replaced by a butylsulfonyl group and in which the hydrogen attached to the phenolic hydroxy group is replaced by a 4-(piperidin-4-yl)butyl group. It has the role of fibrin modulating drug . It has the role of anticoagulant . It has the role of platelet glycoprotein-IIb/IIIa receptor antagonist .   It is also related to or classified as sulfonamide  . It is also related to or classified as piperidines , L-tyrosine derivative .
The molecule C[C@@H]([NH2+]Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O C[C@@H]([NH2+]Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O is an organic cation that is the conjugate acid of CGP 78608, arising from  protonation of the secondary amino function. It is a conjugate acid of CGP 78608 hydrochloride . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule S(OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O)(O)(=O)=O S(OCC1OC(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O)(O)(=O)=O is 1-O-p-Coumaroyl-(b-D-glucose 6-O-sulfate). Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .
The molecule C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O is a steroid glucosiduronic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a 3alpha-hydroxy-5beta-androstan-17-one.
The molecule C[C@H](O)[C@@H]([NH3+])C([O-])=O C[C@H](O)[C@@H]([NH3+])C([O-])=O is A D-alpha-amino acid zwitterion that is D-threonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion  .
The molecule [H][N+]#[N+][H] [H][N+]#[N+][H] is diazynediium. It is a conjugate acid of diazynium . It is also related to or classified as nitrogen hydride .
The molecule O[C@H]1COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O O[C@H]1COC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O is A UDP-sugar having L-arabinose as the sugar component. It is a conjugate acid of UDP-L-arabinose(2-) . It is also related to or classified as UDP-sugar  .
The molecule CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of lactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid, a sesquiterpene lactone and a secondary alcohol. It derives from an oxalic acid and a lactucin.
The molecule Cl.C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O Cl.C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O is A hydrochloride that is the monohydrochloride salt of CGP 78608. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has the role of anticonvulsant . It has the role of prodrug . It has the role of NMDA receptor antagonist . It is also related to or classified as hydrochloride .
The molecule C[C@@H]([C@@H](C(=O)O)NC(=O)/C(=N\\OC(C)(C)C(=O)O)/C1=CSC(=N1)N)NS(=O)(=O)O is a 1,3-thiazole that is obtained via biohydrolysis of the beta-lactam ring of aztreonam. It has a role as a metabolite and an allergen. It is a member of 1,3-thiazoles, a dicarboxylic acid and a member of sulfamic acids.
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3OC(=O)C=CC3=CC(OC)=C2OC)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3OC(=O)C=CC3=CC(OC)=C2OC)CO is 6,7-Dimethoxy-2-oxo-2H-chromen-8-yl Beta-D-glucopyranoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@@H](CC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@@H](CC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A 3-hydroxy fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypentanoic acid. Its functional parent is (R)-3-hydroxypentanoic acid . It is a conjugate acid of (R)-3-hydroxypentanoyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as short-chain fatty acyl-CoA .
The molecule OC(=O)[C@H]1CCCC[C@]1(O)C1=CC=CC=C1 OC(=O)[C@H]1CCCC[C@]1(O)C1=CC=CC=C1 is A 2-hydroxy-2-phenylcyclohexanecarboxylic acid that has (1S,2R)-stereoconfiguration. It is also related to or classified as 2-hydroxy-2-phenylcyclohexanecarboxylic acid  .
The molecule COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)CCCO is a member of 1-benzofurans, a member of guaiacols, a guaiacyl lignin and a primary alcohol. It is an enantiomer of a (2R,3S)-dihydrodehydrodiconiferyl alcohol.
The molecule OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1 OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1 is A phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. Its functional parent is phenylethanolamine . It is also related to or classified as primary alcohol  . It is also related to or classified as ether  . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as secondary amino compound .
The molecule COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O is a flavonoid phytoalexin that is (S)-naringenin in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as an antimycobacterial drug and a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a flavonoid phytoalexin, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
The molecule OC(=O)C\C=C\C=C/CCCCCC OC(=O)C\C=C\C=C/CCCCCC is A medium-chain polyunsaturated fatty acid that is dodecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a conjugate acid of (3E,5Z)-dodecadienoate .   It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid , straight-chain fatty acid .
The molecule OC(=O)[C@@H]1CCCC[C@@]1(O)C1=CC=CC=C1 OC(=O)[C@@H]1CCCC[C@@]1(O)C1=CC=CC=C1 is A 2-hydroxy-2-phenylcyclohexanecarboxylic acid that has (1R,2S)-stereoconfiguration. It is also related to or classified as 2-hydroxy-2-phenylcyclohexanecarboxylic acid  .
The molecule C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=CN=CN=C43)O)OP(=O)(O1)O is a nucleoside 3',5'-cyclic phosphate that is 3',5'-cyclic AMP in which the exocyclic amino group on the purine fragment is replaced by hydrogen It is a 3',5'-cyclic purine nucleotide and a nucleoside 3',5'-cyclic phosphate.
The molecule COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O is A rhaponticin in which the double bond adopts a trans-configuration. It possesses a range of pharmacological activities including antitumour, antiinflammatory, antilipemic and neuroprotective activities. It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of antilipemic drug . It has the role of angiogenesis inhibitor . It has the role of anti-allergic agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor . It has the role of plant metabolite . Its functional parent is rhapontigenin . It is also related to or classified as rhaponticin  .
The molecule OCc1cc(ccc1O)[C@H](O)CNCCCCCCOCCCCc1ccccc1 OCc1cc(ccc1O)[C@H](O)CNCCCCCCOCCCCc1ccccc1 is 2-(Hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol in which the stereocentre has S configuration. It is also related to or classified as 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol  .
The molecule O=C=C=C=O O=C=C=C=O is carbon suboxide.  It is also related to or classified as allenes  . It is also related to or classified as carbon oxide .
The molecule OC(=O)CCCCCCCCCCCCC1CCC=C1 OC(=O)CCCCCCCCCCCCC1CCC=C1 is A monounsaturated long-chain fatty acid composed of tridecanoic acid having a 2-cyclopentenyl substituent at the 13-position. It has the role of plant metabolite . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as cyclopentenyl fatty acid , monounsaturated fatty acid .
The molecule O[C@@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O O[C@@H]1CO[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O is A UDP-sugar having alpha-xylose as the sugar component.  It is an important metabolite in the nucleotide sugar metabolism in animals, plants, fungi, and bacteria. It has the role of fundamental metabolite . It is a conjugate acid of UDP-alpha-D-xylose(2-) . It is also related to or classified as UDP-sugar  .
The molecule CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are tetradecanoyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from an oleic acid.
The molecule OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1ccccc1 OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc1ccccc1 is 2-(Hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol in which the stereocentre has R configuration. It is also related to or classified as 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol  .
The molecule CCCCCCCCCCCCCCCCCCCC(O)CCCCCC CCCCCCCCCCCCCCCCCCCC(O)CCCCCC is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexacosanol .
The molecule CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-] is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of metamizole. It is a conjugate base of a metamizole.
The molecule OC(=O)CC(CC(O)=O)C(O)=O OC(=O)CC(CC(O)=O)C(O)=O is A tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group. It is a conjugate acid of tricarballylate . It is also related to or classified as tricarboxylic acid .
The molecule CNc1cc(OC)c(cc1Cl)C(=O)N[C@H]1CCN(Cc2ccccc2)[C@H]1C CNc1cc(OC)c(cc1Cl)C(=O)N[C@H]1CCN(Cc2ccccc2)[C@H]1C is an optically active form of nemonapride having (2S,3S)-configuration. It is also related to or classified as N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide  .
The molecule Oc1ccc(cc1O)-c1oc2c(O)c([O-])cc(O)c2c(=O)c1O Oc1ccc(cc1O)-c1oc2c(O)c([O-])cc(O)c2c(=O)c1O is A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of gossypetin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion .
The molecule CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(O)=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C is pheophorbide a. It is a conjugate acid of pheophorbide a(2-) . It is also related to or classified as pheophorbide  .
The molecule O(C(=O)C(C)C)C1=C(OC)C=C(C=C1)C=O O(C(=O)C(C)C)C1=C(OC)C=C(C=C1)C=O is Vanillin isobutyrate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .
The molecule NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)C(=O)[C@H]1O NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)C(=O)[C@H]1O is A secondary alpha-hydroxy ketone that is adenosine 5'-monophosphate in which the hydroxy group at position 3' is replaced by an oxo group. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , cyclic ketone .
The molecule C1=CC=C(C=C1)C2=CC(=CC(=C2)Cl)Cl is a dichlorobiphenyl that is 1,3-dichlorobenzene in which the hydrogen at position 5 has been replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene.
The molecule CCCCCCCCCCCCC[C@H](O)CC(=O)OC CCCCCCCCCCCCC[C@H](O)CC(=O)OC is methyl (S)-3-hydroxypalmitate. Its functional parent is (S)-3-hydroxypalmitic acid . It is also related to or classified as methyl 3-hydroxypalmitate  .
The molecule CCCCCCCCCCCCCCCCCC(=O)N[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[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)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a sialoheptaosylceramide where the sialoheptaosyl portion contains three sialic acid residues. It is a conjugate acid of an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(3-).
The molecule C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O C[C@@H](NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)P(O)(O)=O is A phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl group. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has the role of anticonvulsant . It has the role of NMDA receptor antagonist .  It is also related to or classified as organobromine compound  . It is also related to or classified as phosphonic acids , quinoxaline derivative , secondary amino compound .
The molecule CC(C)(C)C[C@@]1([H])[C@](C#N)(C=2C=CC(=CC2F)Cl)[C@](C=3C=CC=C(C3F)Cl)([H])[C@]([H])(/C(=N/C=4C=CC(=CC4OC)C(=O)O)/O)N1 CC(C)(C)C[C@@]1([H])[C@](C#N)(C=2C=CC(=CC2F)Cl)[C@](C=3C=CC=C(C3F)Cl)([H])[C@]([H])(/C(=N/C=4C=CC(=CC4OC)C(=O)O)/O)N1 is idasanutlin is an orally available, small molecule, antagonist of MDM2 (mouse double minute 2; Mdm2 p53 binding protein homolog), with potential antineoplastic activity. Idasanutlin binds to MDM2 blocking the interaction between the MDM2 protein and the transcriptional activation domain of the tumor suppressor protein p53. By preventing the MDM2-p53 interaction, p53 is not enzymatically degraded and the transcriptional activity of p53 is restored. This may lead to p53-mediated induction of tumor cell apoptosis. MDM2, a zinc finger nuclear phosphoprotein and negative regulator of the p53 pathway, is often overexpressed in cancer cells and has been implicated in cancer cell proliferation and survival. It is also related to or classified as organic molecular entity .
The molecule CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2 CCC1=C(C)C2=[N+]3C1=Cc1c(C)c4C(=O)[C@H](C(=O)OC)C5=C6[C@@H](CCC([O-])=O)[C@H](C)C7=[N+]6[Mg--]3(n1c45)n1c(=C7)c(C)c(C=C)c1=C2 is A cyclic tetrapyrrole anion that is the conjugate base of chlorophyllide a arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of chlorophyllide a(2-) . It is also related to or classified as cyclic tetrapyrrole anion .
The molecule C(CCC(CN)=O)(OCCCCCC)=O C(CCC(CN)=O)(OCCCCCC)=O is 5-aminolevulinic acid hexyl ester. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC1CNC(=O)NC1=O is a pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine. It has a role as a metabolite, a human metabolite and a mouse metabolite. It derives from a thymine.
The molecule OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1 OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1 is an N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has the role of geroprotector . It has the role of serotonergic antagonist . It is also related to or classified as secondary alcohol  . It is also related to or classified as N-alkylpiperazine , N-arylpiperazine , monochlorobenzenes .
The molecule C[C@]12CCC[C@]3([C@@H]1[C@](C(=O)C4=C3C=C5C(=C4)C(=O)C(=CC5=O)OC)(OC2)O)C is a heteropentacyclic compound that is the 9-methoxy derivative of alisiaquinone A. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is an organic heteropentacyclic compound, a cyclic hemiketal and a member of p-quinones. It derives from an alisiaquinone A.
The molecule [O-]C(=O)[C@@]12[C@@H](C[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C)O [O-]C(=O)[C@@]12[C@@H](C[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C)O is 16alpha-hydroxygypsogenate(2-). It is also related to or classified as isoprenoid  . It is also related to or classified as dicarboxylic acid dianion  .
The molecule CC(C)=CCC1=C(C=2C(C(=COC2C=3C=CC(C)(C)OC13)C4=CC=C(C=C4)OC)=O)O CC(C)=CCC1=C(C=2C(C(=COC2C=3C=CC(C)(C)OC13)C4=CC=C(C=C4)OC)=O)O is A chemical compound known for its unique structural and functional properties. It is a derivative of osajin, a naturally occurring flavonoid found in the fruit of Maclura pomifera (Osage orange). It is also related to or classified as organic molecular entity .
The molecule CNC(=O)C1=NC=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=C1 CNC(=O)C1=NC=CC(COC2=NN=C(NC3=CC=C(Cl)C=C3)C3=C2OC=C3)=C1 is A member of the class of furopyridazines that is furo[2,3-d]pyridazine substituted by (4-chlorophenyl)amino and [2-(methylcarbamoyl)pyridin-4-yl]methoxy groups at positions 4 and 7, respectively. It is a potent inhibitor of VEGFR2/3, c-Kit and PDGFRalpha. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of vascular endothelial growth factor receptor antagonist . It has the role of apoptosis inducer . It is also related to or classified as anilines , furopyridazine , pyridinecarboxamide , aromatic ether , monochlorobenzenes .
The molecule S(NC(N)=O)(=O)(=O)C1=CC=C(C=C1)N S(NC(N)=O)(=O)(=O)C1=CC=C(C=C1)N is sulfacarbamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O is a dTDP-sugar having alpha-D-glucopyranose as the sugar portion. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dTDP-alpha-D-glucose(2-).