mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is an N-acyl-L-aspartic acid in which the acyl group is specified as acetyl. It has the role of antioxidant. It has the role of nutraceutical. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of rat metabolite. It is a conjugate acid of N-acetyl-L-aspartate(2-).  It is also related to or classified as N-acyl-L-aspartic acid . It is also related to or classified as N-acetyl-L-amino acid.
The molecule <smiles>C[C@H](CC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#12. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate).
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a tetra-acylated lipid A produced by E. coli as an intermediate in the lipid A biosynthetic pathway. It is a conjugate acid of a lipid IVA(4-).
The molecule <smiles>CCN1C(=CC(=O)C(=C1C2=CC=C(C=C2)Cl)C(=O)O)C</smiles> is a member of the class of 4-pyridones that is N-ethyl-4-pyridone that is substituted at positions 2, 3, and 6 by p-chlorophenyl, carboxy, and methyl groups, respectively. It is used (particularly as its potassium salt, known as karetazan-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has a role as a chemical hybridisation agent. It is a monocarboxylic acid, a member of monochlorobenzenes, a biaryl and a member of 4-pyridones. It is a conjugate acid of a karetazan(1-).
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC1=CC=C(C=C1)C(O)=O)[C@@H](O)CCCC(O)=O</smiles> is A dicarboxylic acid that is that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 4S and a (4-carboxyphenyl)sulfanediyl group at 5R. It is a dual cysteinyl leukotriene receptor antagonist that acts at the CysLT1 and CysLT2 receptors (IC50 = 0.44 and 0.30 muM, respectively). It has the role of leukotriene antagonist. Its functional parent is icosa-7,9,11,14-tetraenoic acid. It is also related to or classified as organic sulfide .   It is also related to or classified as secondary alcohol . It is also related to or classified as benzoic acids, polyunsaturated fatty acid, dicarboxylic acid.
The molecule <smiles>C12=C(C(=C3C(=C1)OC(=CC3=O)C)[O-])C(=CC(=C2)O)O</smiles> is A phenolate anion obtained by deprotonation of the 5-hydroxy group of norrubrofusarin. It is the major microspecies at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a long-chain fatty acid that is henicosane in which one of the methyl groups has been oxidised to give the corresponding carboxylic acid. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a henicosanoate.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2OCCCCCCN)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A disaccharide derivative that is the 6-aminohexyl glycoside of the disaccharide alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranose. It is also related to or classified as glycoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>[NH3+]C1CCCCC1</smiles> is an ammonium ion resulting from the protonation of the amino group of cyclohexylamine. It has the role of human xenobiotic metabolite. It is a conjugate acid of cyclohexylamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)O)O</smiles> is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-Glcp6S in which the anomeric configuration of the 6-O-sulfo-D-glucose residue at the reducing end is beta. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-Glcp6S .
The molecule <smiles>C12=C(N[C@@](C(C(C)=O)=O)(CN1)[H])C(NC(=N2)N)=O</smiles> is A dyspropterin in which the stereocentre at position 6 has R-configuration. It is also related to or classified as dyspropterin .
The molecule <smiles>CC/C=C\\C[C@H]1/C(=C/C=C\\CCCCCCCC(=O)[O-])/O1</smiles> is an octadecanoid anion that is the conjugate base of (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an octadecanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](CO)C=C1</smiles> is the (active) (-)-enantiomer of the carbocyclic analogue of 2',3'-dideoxy-2',3'-didehydroguanosine. It has the role of HIV-1 reverse transcriptase inhibitor. It is also related to or classified as carbovir .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)COC(=O)/C=C/C</smiles> is Thermopsoside, crotonoyl. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#10-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)CO)O)O)O)O)O</smiles> is a flavone C-glycoside that is acacetin substituted by an alpha-rhamnosyl-(1->2)-beta-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Fortunella japonica and Fortunella margarita. It has a role as a plant metabolite. It is a flavone C-glycoside, a disaccharide derivative, a dihydroxyflavone and a monomethoxyflavone. It derives from a 5,7-dihydroxy-4'-methoxyflavone.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2N)O)CO)O)O)O)O)O</smiles> is a glycosylglucose derivative consisting of beta-D-galactopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is a glycosylglucose derivative and a primary amino compound. It derives from a 2-amino-2-deoxy-D-glucopyranose and a beta-D-galactose.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CC(=CC(=C4)O)O)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3,5-dihydroxyphenylacetyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,5-dihydroxyphenylacetyl-CoA.
The molecule <smiles>CCNC(=O)[C@H](C)OC(=O)Nc1ccccc1</smiles> is A carbamate ester obtained by the formal condensation of  phenylcarbamic acid with the hydroxy group of N-ethyl-2-hydroxypropanamide. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is phenylcarbamic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as carbamate ester.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C([O-])=O)[C@]1([H])[C@@]2(C)[C@@H](O)[C@@H](O)C[C@@]31OC2=O</smiles> is A gibberellin carboxylic acid anion that is the conjugate base of gibberellin A34, obtained by deprotonation of the carboxy group. It is also related to or classified as gibberellin carboxylic acid anion.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4R,7S,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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 <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is Formononetin 7-O-xylosyl-(1->6)-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>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)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@](C)(CCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oic acid. It has the role of bile acid metabolite. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCCCCCC/C=C\CCCCCCCCCC)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 3-oxo-(11Z)-docos-11-enoyl-CoA(4-). Its functional parent is cetoleate. It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C[C@H](CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#10. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](CC7=CC(=O)CC[C@]67C)O)C</smiles> is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is an enantiomer of a 7beta-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-).
The molecule <smiles>C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)OCCOCC=O)CC(=O)O)Cl</smiles> is a member of the class of phenylacetic acids that is phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position and a 2-(2-oxoethoxy)ethoxy group at the 5-position. It has a role as an allergen. It is a dichlorobenzene and a member of phenylacetic acids. It derives from a diphenylamine and a phenylacetic acid.
The molecule <smiles>CCCCCCCCC(C(=O)O)O</smiles> is a medium-chain fatty acid that is decanoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 2-hydroxydecanoate.
The molecule <smiles>C1=CC=C([C@]2(C1=NC=3C(=CC=CC3N2)C(=O)O)[H])C(=O)O</smiles> is A member of the class of phenazines that is (5aS)-5,5a-dihydrophenazine substituted at positions 1 and 6 by carboxy groups. It has the role of bacterial metabolite. It is a conjugate acid of (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylate. It is also related to or classified as amino dicarboxylic acid, phenazines.
The molecule <smiles>O[C@@H](CC(=O)C(O)=O)[C@@H](O)C(O)=O</smiles> is an oxo dicarboxylic acid that is derived from 4-deoxy-D-glucaric acid by oxidation of the hydroxy group at position 5 to give the corresponding ketone. Its functional parent is D-glucaric acid. It is a conjugate acid of 5-dehydro-4-deoxy-D-glucarate(1-).   It is also related to or classified as 2-hydroxy carboxylic acid . It is also related to or classified as oxo dicarboxylic acid, 2-hydroxydicarboxylic acid, 3-hydroxy carboxylic acid.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O</smiles> is A quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-glucose 1,6-bisphosphate; major species at pH 7.3. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H](CCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#10. It is also related to or classified as organic molecular entity.
The molecule <smiles>COC1=CC=C(C=C1)N</smiles> is a substituted aniline that is aniline in which the hydrogen para to the amino group has been replaced by a methoxy group. It is used as a reagent for the detection of oxidation products such as aldehydes and ketones in fats and oils. It has a role as a reagent and a genotoxin. It is a member of methoxybenzenes, a substituted aniline and a primary amino compound.
The molecule <smiles>CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)[O-])O</smiles> is an unsaturated fatty acid anion that is the conjugate base of (8E,10S)-10-hydroxy-8-octadecenoic acid, obtained by deprotonation of the carboxy group. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of an (8E,10S)-10-hydroxy-8-octadecenoic acid.
The molecule <smiles>C(CC[NH3+])C[C@H](C(=O)[O-])[NH3+]</smiles> is an optically active form of lysinium having D-configuration. It has a role as a bacterial metabolite and a fungal metabolite. It is a conjugate base of a D-lysinium(2+). It is a conjugate acid of a D-lysine. It is an enantiomer of a L-lysinium(1+).
The molecule <smiles>C1=CC(Cl)=NC=C1CN2CCN3[C@@]4(CC[C@]([H])(C(=C23)[N+]([O-])=O)O4)[H]</smiles> is cycloxaprid. It has the role of neonicotinoid insectide. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@@]12C[C@]3([H])C(C)=CCC[C@@]4(C)CC[C@@](C)([C@H](C)CC1)[C@]2([H])[C@@]34[H]</smiles> is A diterpene that is produced by a diterpene synthase from Cephalotaxus sinensis. It has the role of plant metabolite.  It is also related to or classified as diterpene . It is also related to or classified as carbotetracyclic compound, polycyclic olefin.
The molecule <smiles>CCCCC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A 14,15-EET in which the epoxy moiety has 14R,15S-configuration. It is a conjugate acid of (14R,15S)-EET(1-). It is also related to or classified as 14,15-EET .
The molecule <smiles>Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1</smiles> is dianion of 5-hydroxymethyldeoxycytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O</smiles> is A fructofuranose that has D configuration. It is also related to or classified as D-fructose . It is also related to or classified as fructofuranose .
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3CCCC3)C</smiles> is N-[(4S,7R,8S)-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]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H](CCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is (5R)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, beta-hydroxy ketone.
The molecule <smiles>C[C@H](CCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#1. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\CCCCCC(=O)O)O)O</smiles> is a dihydroxydocosapentaenoic acid (DiHDPE) that is (7Z,11E,13E,15Z,19Z)-docosapentaenoic acid in which the hydrogens at the 10 pro-R and 17 pro-S positions have been replaced by hydroxy groups. It is an intermediate of specialized proresolving mediators. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a conjugate acid of a (10R,17S)-dihydroxy-(7Z,11E,13E,15Z,19Z)-docosapentaenoate.
The molecule <smiles>CC(C)C/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolate that is the conjugate base of isobutylglucosinolic acid. It is a conjugate base of an isobutylglucosinolic acid.
The molecule <smiles>CC1=CC=C(C=C1)C(=O)N(C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C(C)C</smiles> is an amido thiophene-2-carboxylic acid derivative used as an inhibitor of HCV (Hepatitis C Virus) RNA polymerase. It has a role as an EC 2.7.7.6 (RNA polymerase) inhibitor. It is a member of thiophenes and a monocarboxylic acid amide.
The molecule <smiles>CC(NC(C)C)C.OC(C(Cl)Cl)=O</smiles> is Diisopropylamine dichloroacetate. It is also related to or classified as organohalogen compound . It is also related to or classified as carboxylic acid .
The molecule <smiles>CC(C)C(=C)C\C=C(\C)C(O)=O</smiles> is A 2,6-dimethyl-5-methylenehept-2-enoic acid having Z-configuration. It is also related to or classified as 2,6-dimethyl-5-methylenehept-2-enoic acid .
The molecule <smiles>CCC1=CC=C(\C=C2/SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)C=C1</smiles> is A thiazolidinone that is 2-sulfanylidene-1,3-thiazolidin-4-one substituted by 3-{[3-(morpholin-4-yl)propyl]amino}-3-oxopropyl and 4-ethylbenzylidene groups at positions 3 and 5, respectively. It is a ferroptosis inducer. It has the role of ferroptosis inducer. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzenes, morpholines, thiazolidinone, tertiary amino compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3F</smiles> is N-[(5R,6R,9R)-8-[(2-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@@H]([C@H]([C@@H](C1(O)CN[C@@H](CC2=CC=CC=C2)C(O)=O)O)O)CO</smiles> is an L-phenylalanine derivative in which one of the amino hydrogens of L-phenylalanine has been replaced by a 1-fructosyl group. It has the role of Camellia sinensis metabolite. Its functional parent is D-fructofuranose. It is also related to or classified as monosaccharide derivative, L-phenylalanine derivative.
The molecule <smiles>C[C@@H]1O[C@@H](OCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#9-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCOC(=O)CCC(C(=O)OCC)O</smiles> is a diester obtained by the formal condensation of both the carboy groups of 2-hydroxyglutaric acid with two molecules of ethanol respectively. It has a role as a metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from a 2-hydroxyglutaric acid.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C</smiles> is a limonoid with insecticidal activity isolated from Azadirachta indica. It has a role as an insect growth regulator, an antifeedant and a plant metabolite. It is an acetate ester, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a tiglic acid.
The molecule <smiles>C[NH+]1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC</smiles> is an organic cation that is the conjugate acid of (R)-laudanosine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-laudanosine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is the open chain form of D-glucose. It is also related to or classified as D-glucose . It is also related to or classified as aldehydo-glucose .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-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 <smiles>CC(C)\N=C(\[C@]1(CCC[C@@]1([H])/N=C/2\C(=CN=C(NC3=CC=C(C=C3)C(N(C)C4CCN(C)CC4)=O)N2)Cl)[H])/O</smiles> is BI-831266. It has the role of inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1O[C@@H](OCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#9. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)[O-])O)O)O</smiles> is a cyclohexenecarboxylate that is the conjugate base of shikimic acid. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a cyclohexenecarboxylate and a hydroxy monocarboxylic acid anion. It is a conjugate base of a shikimic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-).
The molecule <smiles>CC1=NC2=C(N1CC3=NC=CN=C3)C(=O)C4=CC=CC=C4C2=O</smiles> is a naphthoimidazole that is 1H-naphtho[2,3-d]imidazole-4,9-dione which is substituted at positions 1 by pyrazin-2-ylmethyl and methyl groups, respectively. It is a naphthoimidazole, a member of p-quinones and a member of pyrazines.