anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H]1CCc2c(C)cncc12 C[C@H]1CCc2c(C)cncc12 is A member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[c]pyridine bearing two methyl substituents at positions 4 and 7. It has the role of pheromone . It has the role of plant metabolite . It is also related to or classified as pyridine alkaloid , cyclopentapyridine .
The molecule C[C@@H](O)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O C[C@@H](O)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(O)=O is A dipeptide composed of two L-threonine units joined by a peptide linkage. It has the role of Mycoplasma genitalium metabolite . Its functional parent is L-threonine . It is also related to or classified as dipeptide  .
The molecule CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O is a hydroxypregnenolone that is pregnenolone substituted by a alpha-hydroxy group at position 16. It has a role as a human metabolite. It is a hydroxypregnenolone, a 16alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
The molecule C1=C(C(=NN1)C(NC2CCNCC2)=O)NC(C=3C(=CC=CC3F)F)=O C1=C(C(=NN1)C(NC2CCNCC2)=O)NC(C=3C(=CC=CC3F)F)=O is A member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-difluorobenzoyl group and in which the carboxylic acid has been converted to a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It is a CDK1, CDK2 and CDK17 kinase inhibitor. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as difluorobenzene  . It is also related to or classified as piperidines , pyrazoles .
The molecule [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCN)O)O)O)O)O)O [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCN)O)O)O)O)O)O is A beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, beta-D-galactosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->4). It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetrasaccharide derivative .
The molecule O[C@H]1C=CC=C(CCC([O-])=O)[C@H]1O O[C@H]1C=CC=C(CCC([O-])=O)[C@H]1O is the anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is also related to or classified as 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoate  .
The molecule C1=CC#CC=C1 C1=CC#CC=C1 is 1,2-didehydrobenzene. It is also related to or classified as benzyne  . It is also related to or classified as aryne  .
The molecule S1C2=NC(=C1COC)C(=O)NCC(=O)NC(C=3SC=C(N3)C=4SC=C(N4)C5=C(C6=NC(C(NC(C7=NC(C(NC2C(C)C)=O)=C(S7)C)CC(=O)NC)=O)=CS6)C=CC(=N5)C=8SC=C(N8)C=9OCC(N9)C(=O)N%10C(C(=O)N)CCC%10)C(O)C%11=CC=CC=C%11 S1C2=NC(=C1COC)C(=O)NCC(=O)NC(C=3SC=C(N3)C=4SC=C(N4)C5=C(C6=NC(C(NC(C7=NC(C(NC2C(C)C)=O)=C(S7)C)CC(=O)NC)=O)=CS6)C=CC(=N5)C=8SC=C(N8)C=9OCC(N9)C(=O)N%10C(C(=O)N)CCC%10)C(O)C%11=CC=CC=C%11 is GE 2270A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC(CCC(C)O)O is a glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It derives from a hydride of a hexane.
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC/C=C/C([O-])=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCC/C=C/C([O-])=O is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#27, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .
The molecule C1=C(NC(=O)C(=C1O)/C=C/C(=O)C(=O)O)C(=O)O is an oxo dicarboxylic acid that is 4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid substituted by a 3-carboxy-3-oxoprop-1-en-1-yl group at position 5. It is an oxo dicarboxylic acid and a pyridone. It derives from a picolinic acid. It is a conjugate acid of a 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylate.
The molecule Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1 Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1 is A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 7-positions. It has the role of Aspergillus metabolite . It is a conjugate acid of flaviolin-2-olate . It is also related to or classified as hydroxy-1,4-naphthoquinone .
The molecule Oc1ccc(\C=C\c2cc(O)cc3O[C@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1 Oc1ccc(\C=C\c2cc(O)cc3O[C@H]([C@@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1 is A stilbenoid that is the (-)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It has the role of metabolite . Its functional parent is trans-resveratrol . It is also related to or classified as polyphenol , stilbenoid , 1-benzofurans .
The molecule C1(C)(C)C(CC\C(=C\C=C\C(=C\CO)\C)\C)=C(C)CCC1 C1(C)(C)C(CC\C(=C\C=C\C(=C\CO)\C)\C)=C(C)CCC1 is A retinoid obtained by formal hydrogenation across the 7,8-double bond of all-trans-retinol. It has the role of marine xenobiotic metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as retinoid  .
The molecule [C@H]([C@@]1(O)CC[C@]2([C@@]3([C@H]4[C@@H]([C@]5(CC=CC(=O)[C@@]5([C@]3(CC[C@@]21C)[H])C)O)O4)[H])[H])([C@@]6(OC(C(=C(C6)C)CO)=O)[H])C [C@H]([C@@]1(O)CC[C@]2([C@@]3([C@H]4[C@@H]([C@]5(CC=CC(=O)[C@@]5([C@]3(CC[C@@]21C)[H])C)O)O4)[H])[H])([C@@]6(OC(C(=C(C6)C)CO)=O)[H])C is 27-hydroxywithanone.  It is also related to or classified as primary alcohol  . It is also related to or classified as delta-lactone  . It is also related to or classified as 27-hydroxysterols  .  It is also related to or classified as secondary alcohol  .   It is also related to or classified as enone  . It is also related to or classified as epoxy steroid , 17alpha-hydroxy steroid , 27-hydroxy steroid , ergostanoid , withanolide .
The molecule C1[C@H]([C@@H]([C@H](OC1O)CO)O)O is a 2-deoxy-D-glucose that is D-glucopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite. It derives from a D-glucopyranose.
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CC(=O)C4=C3C=CC(=C4)O is a 3-hydroxy steroid that is estriol carrying an oxo group at position 6. It has a role as a human urinary metabolite. It is a 3-hydroxy steroid, a 6-oxo steroid, a 16alpha-hydroxy steroid and a 17beta-hydroxy steroid. It derives from an estriol. It derives from a hydride of an estrane.
The molecule C(CCC(=O)[O-])CCC(=O)[O-] is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of pimelic acid. It is a dicarboxylic acid dianion and a pimelate. It is a conjugate base of a pimelate(1-).
The molecule C1C(=NC2=C(N1)N=C(NC2=O)N)CO is a dihydropterin that is 7,8-dihydropteridin-4-ol substituted at positions 2 and 6 by amino and hydroxymethyl groups respectively. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one.
The molecule CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)O)O is a HOME in which the hydroxy group is located at position 10 with the double bond at position 8 (the 8E,10S-isomer). It is a conjugate acid of an (8E,10S)-10-hydroxy-8-octadecenoate.
The molecule CNc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O CNc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O is N(7)-methylformycin A. Its functional parent is formycin A . It is also related to or classified as C-glycosyl compound .
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)C3=CC=NC=C3 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=NC=C3 is N-[[(3R,9R,10R)-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-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCC(CO)O is a glycol that is octadecane bearing two hydroxy substituents located at positions 1 and 2. It derives from an octadecane.
The molecule CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as stearoyl (octadecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a N-stearoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)C)C)C)O)C is a macrolide that is oleandolide having a 2,6-dideoxy-3-O-methyl-alpha-Larabino-hexopyranosyl (alpha-L-oleandrosyl) residue attached at position 3. It has a role as a metabolite. It is a macrolide, a glycoside and a monosaccharide derivative. It derives from an oleandolide.
The molecule CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)C2=CC=C(C=C2)F CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)C2=CC=C(C=C2)F is LSM-36777. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O C1C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having dihydrothymine as the nucleobase. It has the role of Mycoplasma genitalium metabolite . Its functional parent is dTMP . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate .
The molecule C1[C@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)[NH3+])OS(=O)(=O)[O-])O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@H](C9=C(C(=CC(=C9)O)O)C2=C(C(=CC(=C2)[C@H](C(=O)N8)NC5=O)Cl)O)C(=O)[O-])O)Cl)[O-])OC2=C(C=C1C=C2)Cl is an organic anion obtained by deprotonation of the carboxy, sulfo and one of the hydroxy groups as well as protonation of the amino group of A47934; major species at pH 7.3. It is a conjugate base of an A47934.
The molecule C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)OCC(=O)NC4=CC(=C(C=C4)Cl)[N+](=O)[O-] C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)OCC(=O)NC4=CC(=C(C=C4)Cl)[N+](=O)[O-] is 2-phenyl-5-thiophen-2-yl-3-pyrazolecarboxylic acid [2-(4-chloro-3-nitroanilino)-2-oxoethyl] ester. It is also related to or classified as pyrazoles , ring assembly .
The molecule CN=C(N)NCCC[C@@H](C(=O)[O-])[NH3+] is the zwitterion obtained from N(omega)-methyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is a member of guanidines and an amino acid zwitterion. It is a conjugate base of a (2S)-2-ammonio-5-{[iminio(methylamino)methyl]amino}pentanoate. It is a tautomer of a N(omega)-methyl-L-arginine.
The molecule C=CCNC(=S)N is a thiourea with a prop-2-enyl group attached to one of the amines. It has a role as a metabolite. It derives from a thiourea.
The molecule C/C=C(\\C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C is a sesquiterpene lactone of the heliangolide group isolated from Eupatorium kiirunense and Calea rotundifolia and exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as an antineoplastic agent and a metabolite. It is a sesquiterpene lactone, an epoxide and an enoate ester. It derives from a tiglic acid.
The molecule CCCCCCCCCCCCCCCCC=COC[C@H](COP(=O)([O-])OCC[NH3+])O is 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl group is specified as octadec-1-enyl. It is a tautomer of a 1-(octadec-1-enyl)-sn-glycero-3-phosphoethanolamine.
The molecule CC[NH2+]CC CC[NH2+]CC is A secondary aliphatic ammonium ion resulting from the protonation of the amino group of diethylamine. It is a conjugate acid of diethylamine . It is also related to or classified as secondary aliphatic ammonium ion  .
The molecule CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)[O-])O is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-15-oxoprostaglandin E1.
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(=O)C[C@@H](O)CCC([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(=O)C[C@@H](O)CCC([O-])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3S)-hydroxyadipyl-CoA. Its functional parent is oxoacid . It is also related to or classified as acyl-CoA oxoanion .
The molecule C1=CC(=CNN2C=NC3=C(C2=O)C(=CS3)C4=CC=C(C=C4)Cl)C(=O)C(=C1)[N+](=O)[O-] C1=CC(=CNN2C=NC3=C(C2=O)C(=CS3)C4=CC=C(C=C4)Cl)C(=O)C(=C1)[N+](=O)[O-] is 5-(4-chlorophenyl)-3-[(5-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-4-thieno[2,3-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule C1=CC(=CC=C1N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=CC=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-].[Na+].[Na+].[Na+] is an organic sodium salt resulting from the formal condensation of naphthalene blue black CS (acid form) with two equivalents of sodium hydroxide. Used for staining fibrin. It has a role as a histological dye and a fluorochrome. It contains a 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate.
The molecule CC(C[N+](C)(C)C)OC(=O)N is the carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as a muscarinic agonist. It is a quaternary ammonium ion and a carbamate ester.
The molecule CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O is a tertiary alcohol that is pentan-3-ol substituted by a 4-chlorophenyl, methyl, methyl, and a 1H-1,2,4-triazol-1-ylmethyl at positions 1, 4, 4 and 3 respectively. It is a member of monochlorobenzenes, a member of triazoles and a tertiary alcohol.
The molecule C1=CC=C(C=C1)NC(=O)C=CC2=CC(=CC=C2)C(=O)NO C1=CC=C(C=C1)NC(=O)C=CC2=CC(=CC=C2)C(=O)NO is 3-(3-anilino-3-oxoprop-1-enyl)-N-hydroxybenzamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides .
The molecule [C@]123[C@@]([C@]4(CC[C@]5([C@]([C@@]4(C[C@H]1O2)[H])(CC[C@@]5([C@H](C)[C@@]6(OC(=O)C(=C(C6)C)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[H])O)[H])C)[H])(C(=O)C=C[C@@H]3O)C [C@]123[C@@]([C@]4(CC[C@]5([C@]([C@@]4(C[C@H]1O2)[H])(CC[C@@]5([C@H](C)[C@@]6(OC(=O)C(=C(C6)C)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[H])O)[H])C)[H])(C(=O)C=C[C@@H]3O)C is 17alpha-sitoindoside IX.  It is also related to or classified as delta-lactone  . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as epoxy steroid , 17alpha-hydroxy steroid , ergostanoid , 4-hydroxy steroid , monosaccharide derivative , withanolide saponin .
The molecule COC1=CC(=CC(=C1O)OC)C=C2C(=O)N=C(S2)NC3=CC=C(C=C3)O COC1=CC(=CC(=C1O)OC)C=C2C(=O)N=C(S2)NC3=CC=C(C=C3)O is 2-(4-hydroxyanilino)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-thiazolone. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule C1C[C@@H]2COC(=O)CCC=CC[C@H](C(=O)N2C1)CC(=O)NCC3=CC=C(C=C3)Cl C1C[C@@H]2COC(=O)CCC=CC[C@H](C(=O)N2C1)CC(=O)NCC3=CC=C(C=C3)Cl is LSM-36778. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)OCC(=O)NC2=C(C=C(C=N2)Cl)Cl CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)OCC(=O)NC2=C(C=C(C=N2)Cl)Cl is 3-(4-methylphenyl)sulfonylpropanoic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester. It is also related to or classified as sulfonic acid derivative .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OCCCCCN)C)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O)O is a linear tetrasaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-D-glucuronosyl-(1->6)-alpha-D-glucosyl-(1->2)-alpha-L-rhamnosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside.
The molecule C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.[Na+].[Na+] is an organic sodium salt that is the heptahydrate form of pemetrexed disodium. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antimetabolite, an antineoplastic agent, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an EC 2.1.1.45 (thymidylate synthase) inhibitor and an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is an organic sodium salt and a hydrate. It contains a pemetrexed disodium.
The molecule CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)O[C@]5([C@H](C=CC(=O)C5=C4O)O)C)O)O)C(=C6C(=O)C=C[C@@H]([C@@]6(O2)C)O)O is a biaryl that is 5,5',10a,10a'-tetrahydro-9H,9'H-2,2'-bixanthene-9,9'-dione substituted by hydroxy groups at positions 1, 1', 5, 5', 8 and 8' and methyl groups at positions 3, 3', 10a and 10a'. Isolated from the cultures of a Hawaiian isolate of the fungus Phoma species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of xanthones, a polyphenol, a biaryl and a polyketide.
The molecule CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)C2=CC=CC=C2 CC(=O)N[C@@H]1CC=CCCC(=O)N[C@@H](COC1=O)C2=CC=CC=C2 is LSM-36776. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C=CCSC1=NC2=C(C=CS2)C3=NC(=O)CN31 C=CCSC1=NC2=C(C=CS2)C3=NC(=O)CN31 is LSM-16912. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C(CC)(CCC)(C)C C(CC)(CCC)(C)C is an alkane that is hexane in which the two methylene hydrogens at position 3 have been replaced by methyl groups. It is also related to or classified as alkane  .
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)CC3CCCCC3 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)CC3CCCCC3 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]-4-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule OC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1 OC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1 is A dipeptide obtained by formal condensation of the carboxy group of L-proline acid with the amino group of L-cysteine. Its functional parent is L-proline . Its functional parent is L-cysteine . It is also related to or classified as dipeptide  .
The molecule CC(=C)[C@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC4=C(C=C3)OCO4)O is an extended flavonoid that is 3',4'-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 7 and a 2-hydroxy-3-methyl-3-butenyl moiety at position 8 (the 2S stereoisomer). Isolated from the stem barks of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has a role as a metabolite and an antineoplastic agent. It is an extended flavonoid, a member of benzodioxoles, a dimethoxyflavanone and a secondary alcohol.
The molecule C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2 is a monocarboxylic acid amide that results from the formal condensation of the carboxylic acid group of biotin with the N(6)-amino group of L-lysine. It has a role as a mouse metabolite. It is an azabicycloalkane, a thiabicycloalkane, a member of ureas, a monocarboxylic acid amide, a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It derives from a biotin.
The molecule [C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 3, 4, 5 and 6 as well as a diphospho group at position 1. It derives from a myo-inositol.
The molecule OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O is A hydroxycoumarin that is the 6-O-beta-D-glucoside of esculetin. It has the role of antioxidant . It has the role of metabolite . Its functional parent is esculetin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as hydroxycoumarin .
The molecule CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCC3=CN=CC=C3 CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCC3=CN=CC=C3 is 5-(4-methylphenyl)-N-(3-pyridinylmethyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule C12C(C3CCC4C(C3CC1)CCC4C(C)C5OC(=O)C(=C(C5)C)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)CCCC2 C12C(C3CCC4C(C3CC1)CCC4C(C)C5OC(=O)C(=C(C5)C)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)CCCC2 is sterol 27-beta-D-glucosides. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monosaccharide derivative .
The molecule 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]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O is a branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an antigen. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule C[C@@H](CC(=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)O is tetraanion of (S)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (S)-3-hydroxybutanoyl-CoA.
The molecule CCN\\1C2=CC=CC=C2O/C1=C/C=C/C3=[N+](C4=CC=CC=C4O3)CC.[I-] is a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a member of 1,3-benzoxazoles. It contains a C3-oxacyanine cation.
The molecule C(CCC=O)C/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N is a leukotriene that is leukotriene E4 in which the terminal methyl grop has been oxidised to the corresponding aldehyde It is a L-cysteine thioether, an amino dicarboxylic acid, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and an aldehyde. It derives from a leukotriene E4. It is a conjugate acid of a 20-oxoleukotriene E4(1-).