anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC[C@@](O)(CC([O-])=O)C([O-])=O CC[C@@](O)(CC([O-])=O)C([O-])=O is dicarboxylate anion of (R)-2-ethylmalic acid. It is also related to or classified as dicarboxylic acid dianion  .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O)O)O)O)O)O)CO)O)O is an amino trisaccharide consisting of a 2-acetamido-2-deoxy-beta-D-glucopyranose residue and two alpha-D-mannopyranose residues joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-alpha-D-Manp and an alpha-D-Manp-(1->6)-alpha-D-Manp.
The molecule CC1=CC=C(C=C1)C(=O)NC[C@H](C(C)C)NC(=O)OCC(F)(F)F is a carbamate ester that is the 2,2,2-trifluoroethyl ester of [(2S)-3-methyl-1-(4-methylbenzamido)butan-2-yl]carbamic acid. It is a novel systemic fungicide used for controlling rice blast. It has a role as an antifungal agrochemical. It is a member of benzamides, a carbamate ester, an organofluorine compound and a carbamate fungicide.
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO is A linear amino tetrasaccharide consisting of two sialyl, one galactose and one glucose residue (at the reducing end) connected by sequential alpha-(2->8)-, alpha-(2->3)- and beta-(1->4)-linkages. The oligosaccharide of ganglioside GD3. It is also related to or classified as acetamides , dicarboxylic acid , amino tetrasaccharide .
The molecule CCCCCCCCCCCCCCCCCCCCC(=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)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/21:0). It has a role as a mouse metabolite. It derives from a henicosanoic acid.
The molecule O1[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO O1[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO is an amino disaccharide that is the 3-O-beta-D-galactopyranoside of 2-acetamido-2-deoxy-D-glucitol.   It is also related to or classified as beta-D-galactoside  . It is also related to or classified as acetamides , amino disaccharide .
The molecule S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=COC3)CC4=C(O)C=CC=C4)C S([C@]1(NC(=O)[C@]2(SC)CC=3[C@H](N2C1=O)[C@@H](O)C=COC3)CC4=C(O)C=CC=C4)C is Emestrin M. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule COS(O)(=O)=O COS(O)(=O)=O is an alkyl sulfate that is the monomethyl ester of sulfuric acid. It is a conjugate acid of methyl sulfate(1-) . It is also related to or classified as alkyl sulfate , one-carbon compound .
The molecule C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C[C@](C)(CC(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)(C)C(=O)O)O is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a hydroxy carboxylic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a gypsogenic acid. It derives from a hydride of an oleanane.
The molecule C1CCC(C1)CN2[C@@H]([C@H]([C@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4 C1CCC(C1)CN2[C@@H]([C@H]([C@H]2CO)C3=CC=CC=C3)CNC(=O)C4=CC=NC=C4 is N-[[(2S,3R,4S)-1-(cyclopentylmethyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H]([C@H]([C@@H](C[C@@H]5[NH3+])NC(=O)[C@H](CC[NH3+])O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)[NH3+])O)O)[C@@H]([C@H]4O)O)C[NH3+])[O-])[C@@H](O)[C@H]3O NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H]([C@H]([C@@H](C[C@@H]5[NH3+])NC(=O)[C@H](CC[NH3+])O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)[NH3+])O)O)[C@@H]([C@H]4O)O)C[NH3+])[O-])[C@@H](O)[C@H]3O is 4'-adenylylamikacin(3+). Its functional parent is amikacin(4+) . It is also related to or classified as ammonium ion derivative .
The molecule CC(=O)NC1C(O)C(O)C(CO)OC1OP(O)(O)=O CC(=O)NC1C(O)C(O)C(CO)OC1OP(O)(O)=O is A hexosamine phosphate having the phospho group at the 1-position. It is a conjugate acid of N-acetyl-D-hexosamine 1-phosphate(2-) . It is also related to or classified as hexosamine phosphate .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC/C=C/C(=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 is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA.
The molecule C([C@H]([C@H](COP(=O)([O-])[O-])O)O)O is an organophosphate oxoanion resulting from the deprotonation of the phosphate OH groups of D-erythritol 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-erythritol 1-phosphate.
The molecule [H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CCC(C)(O)C=C [H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CCC(C)(O)C=C is A bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar. It has the role of metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as carbobicyclic compound , halimane diterpenoid .
The molecule CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)COC)C CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)COC)C is N-[(4S,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-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 C1=CN2C=NC3=C(C2=N1)NC=N3 is an imidazo[2,1-i]purine. It has a role as a mutagen. It derives from an adenine. It is a tautomer of a 3H-imidazo[2,1-i]purine.
The molecule O=C1OC(C2=CC=C(NC(=O)C)C=C2)=CC(=C1C)O O=C1OC(C2=CC=C(NC(=O)C)C=C2)=CC(=C1C)O is Albidopyrone. It is also related to or classified as anilide  . It is also related to or classified as acetamides .
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 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 is N-[(4R,7S,8R)-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 [C@]12([C@@H](OC=C([C@]1(CC=3[N+](C2)=CC=C4C5=CC=CC=C5[N-]C34)[H])C(=O)OC)C)[H] [C@]12([C@@H](OC=C([C@]1(CC=3[N+](C2)=CC=C4C5=CC=CC=C5[N-]C34)[H])C(=O)OC)C)[H] is an indole alkaloid that is 18-oxayohimban dehydrogenated at positions 3, 4, 5, 6, 16 and 17 and substituted by a methyl group at the 19alpha position and by a methoxycarbonyl group at position 16. It is also related to or classified as carboxylic ester  .    It is also related to or classified as zwitterion  . It is also related to or classified as iminium betaine , quinolizines , indole alkaloid .
The molecule CSCCC/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of any (E)-1-(glutathione-S-yl)-omega-(methylthio)alkylhydroximate; major species at pH 7.3.
The molecule C1=CC=C2C(=C1)C3=C4C(=CC=C(C4=NN3)S(=O)(=O)O)C2=O is an arenesulfonic acid that is 1,6-dihydrodibenzo[cd,g]indazole-3-sulfonic acid substituted by an oxo group at position 6. It has a role as a metabolite. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, an arenesulfonic acid and a cyclic ketone.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-] is a polyunsaturated fatty acid anion that is the conjugate base of all-cis-docosa-7,10,13,16-tetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a docosatetraenoate and a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative. It is a conjugate base of an all-cis-docosa-7,10,13,16-tetraenoic acid.
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)C 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)C is N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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=1C=CC2=C(C1)C=3C=C[N+]4=C(C3N2)C[C@]5([C@@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H] C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3N2)C[C@]5([C@@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H] is an organic cation that is the conjugate acid of serpentine. It is the major species at pH 7.3. It is a conjugate acid of serpentine . It is also related to or classified as organic cation .
The molecule C1=C(C=C(C(=C1O)O)O)/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of bracteatin via a glycosidic linkage. It derives from a bracteatin.
The molecule CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC=O is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and formyl respectively. It has a role as a mouse metabolite.
The molecule [O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12 [O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12 is the anionic form of a fluorescent dye derived from a polyhalogenated fluorescin. It has the role of fluorochrome . Its functional parent is fluorescin . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as xanthene dye .
The molecule C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3[N-]2)C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H] C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3[N-]2)C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H] is an indole alkaloid with formula C21H20N2O3, isolated from several Rauvolfia species and exhibits antipsychotic activity. It has the role of antipsychotic agent . It is also related to or classified as methyl ester  . It is also related to or classified as zwitterion  . It is also related to or classified as organic heteropentacyclic compound , indole alkaloid .
The molecule C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-] is a member of the class of benzoates resulting from the deprotonation of the carboxy group of 4-nitrobenzoic acid. It derives from a benzoate. It is a conjugate base of a 4-nitrobenzoic acid.
The molecule CC(C)C1CCC(C)(CC1)OO CC(C)C1CCC(C)(CC1)OO is A peroxol (hydroperoxide) that is the 1-hydroperoxy derivative of p-menthane. It has the role of allergen . It has the role of hapten . It is also related to or classified as peroxol  .
The molecule C([C@H]([C@@H]([C@H](C(=O)O)O)O)O)OP(=O)(O)O is an aldonic acid phosphate that is D-xylonic acid carrying a single phosphate group at the 5-position. It is a xylonic acid derivative and an aldonic acid phosphate. It derives from a D-xylonic acid. It is a conjugate acid of a 5-phospho-D-xylonate (3-).
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CO)N(CCO)C(CO)(CO)CO is a buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; pKa = 6.46 at 25 ℃. It has a role as a buffer. It derives from a member of tris.
The molecule [H]S[S-] [H]S[S-] is disulfanide. It is a conjugate acid of disulfide(2-) . It is also related to or classified as sulfur hydride .
The molecule OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is A 1-O-D-glucopyranosyl-D-mannitol that has alpha configuration at the anomeric centre. It is also related to or classified as 1-O-D-glucopyranosyl-D-mannitol  . It is also related to or classified as (2xi)-6-O-alpha-D-glucopyranosyl-D-arabino-hexitol  .
The molecule C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3N2)C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H] C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3N2)C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H] is an organic cation resulting from the protonation of the carbonilide moiety of alstonine. The major microspecies at pH 7.3. It is a conjugate acid of alstonine . It is also related to or classified as organic cation .
The molecule CC(C1=CC(=C(C=C1)OC)OC)O is a member of the class of benzyl alcohols that is 1-phenylethan-1-ol substituted by methoxy groups at positions 3 and 4 respectively. It is a dimethoxybenzene and a member of benzyl alcohols.
The molecule CCC(C)CCC1(C)C(C)CCC2C1CCCC2(C)C CCC(C)CCC1(C)C(C)CCC2C1CCCC2(C)C is A diterpene that consists of decalin bearing four methyl substituents at positions 1, 2, 5 and 5 as well as a 3-methylpentyl substituent at position 1. It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent .
The molecule C1=CC(=CC(=C1O[C@H]2CCNC2)C3=CC(=C(C=C3)F)F)C(=O)NC4=CC=C(C(=C4)C5=CC=C(C=C5)F)O[C@H]6CCNC6 C1=CC(=CC(=C1O[C@H]2CCNC2)C3=CC(=C(C=C3)F)F)C(=O)NC4=CC=C(C(=C4)C5=CC=C(C=C5)F)O[C@H]6CCNC6 is A secondary carboxamide resulting from the formal condensation of the carboxy group of 3',4'-difluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxylic acid with the primary amino group of 4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-amine. It is an beta-catenin/BCL9 protein-protein interaction inhibitor. It has the role of antineoplastic agent . It has the role of Wnt signalling 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 monofluorobenzenes  . It is also related to or classified as aromatic ether , pyrrolidines , diether .
The molecule CCC(C)C1OCCO1 is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a sec-butyl group. It is a dioxolane and a cyclic acetal. It derives from a hydride of a 1,3-dioxolane.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O is an amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence with (1->4) and (1->4) linkages. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule C1(C[C@@](CC(=C1O)O)(CO)O)=O C1(C[C@@](CC(=C1O)O)(CO)O)=O is A member of the class of cyclohexenones that is 5-(hydroxymethyl)cyclohex-2-en-1-one carrying three additional hydroxy substituents at positions 2, 3 and 5. It is a conjugate acid of (S)-demethyl-4-deoxygadusol(1-) .   It is also related to or classified as enone  . It is also related to or classified as tetrol , cyclohexenones .
The molecule [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2 [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2 is A 3beta-sterol having a 5alpha-ergostane skeleton with a methylidene group at C-24 and double bonds at the C-8 and C-24(28) positions. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as 3beta-sterol  .
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO is a nucleoside analogue obtained by formal dehydration across positions 2 and 3 of thymidine. An inhibitor of HIV-1 reverse transcriptase It has a role as an antimetabolite, an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral agent. It is an organic molecular entity, a nucleoside analogue and a dihydrofuran. It derives from a thymine.
The molecule C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O is a phenolate anion obtained by deprotonation of one of the two ortho-hydroxy groups of 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside.
The molecule [C@]12([C@@](C=C(C(C(C=C(C)C(CC=C(CC1)C)O)O)O)C)(C2(C)C)[H])[H] [C@]12([C@@](C=C(C(C(C=C(C)C(CC=C(CC1)C)O)O)O)C)(C2(C)C)[H])[H] is this is the intermediary compound between compound 11 and compound 5 in the reference. It is also related to or classified as (-)-casbene  .
The molecule COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1 COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1 is A tetrahydroxyflavone having the 4-hydroxy groups located at the 3'- 4'- 5- and 7-positions as well as a methoxy group at the 2-position. It has the role of metabolite . It has the role of antimicrobial agent . Its functional parent is quercetin . It is a conjugate acid of 3',4',5-trihydroxy-3-methoxyflavon-7-olate . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as tetrahydroxyflavone  .
The molecule [O-][N+](=O)c1ccccc1 [O-][N+](=O)c1ccccc1 is A nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline. It is also related to or classified as nitrobenzenes , nitroarene .
The molecule C1=CC=C2C(=C1)C(=CN2)CN is an aralkylamino compound that is indole substituted at position 3 by an aminomethyl group. It has a role as a metabolite. It is an aminoalkylindole and an aralkylamino compound. It is a conjugate base of an indol-3-ylmethylamine(1+).
The molecule O.O.O.O.CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(N)=O O.O.O.O.CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(N)=O is A hydrate that is the tetrahydrate form of taltirelin. It activates neuronal cells by promoting the release and turnover of neurotransmitters (acetylcholine, dopamine) and its nerve growth factor-like action. The drug is approved in Japan and used to treat ataxia (daily activities such as gait, eating, and conversation) in patients suffering from spinocerebellar degeneration. It has the role of central nervous system drug . It is also related to or classified as hydrate .
The molecule CCOC(=O)N1CCN(CC1)C(=O)CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl is a sulfonamide in which the nitrogen carries methyl and 2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-chlorophenyl group. It is a sulfonamide and a carbamate ester.
The molecule [C@]12([C@@](C=C(C(CC=C(C)C(CC=C(CC1)C)O)O)C)(C2(C)C)[H])[H] [C@]12([C@@](C=C(C(CC=C(C)C(CC=C(CC1)C)O)O)C)(C2(C)C)[H])[H] is this is compound 11 in the reference. It is also related to or classified as (-)-casbene  .
The molecule CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O is a lysophosphatidylcholine 18:2 in which the acyl group at position 1 is (9Z,12Z)-octadecadienoyl. It has a role as a mouse metabolite. It is a lysophosphatidylcholine(18:2/0:0) and a linoleoyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.
The molecule C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@H]([C@H]([C@]6(O5)COC(=O)C)OC(=O)C)C)O)O[C@@]2([C@@H]1OC(=O)C)COC(=O)C)O is a member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has a role as a metabolite, an antimalarial, an antineoplastic agent and an antitubercular agent. It is an acetate ester, a biaryl, a member of phenols and a member of xanthones.
The molecule C[C@@H]1CN([C@@H](CN1C(=O)/C=C/C2=CC=CC=C2)C)C is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2R,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid.
The molecule O1[C@H]([C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO O1[C@H]([C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO is A D-gulofuranose that has alpha- configuration at the anomeric centre. It is also related to or classified as D-gulofuranose  .
The molecule COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@@H](CO2)[C@@H](C3=CC(=C(C=C3)O)OC)O)CO)O is a lignan that consists of tetrahydrofuran ring substituted by a 4-hydroxy-3-methoxyphenyl group at position 5, a hydroxyphenyl group at position 4 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 3. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a tetrol, an oxolane and a member of guaiacols.
The molecule C(CO)C(C(=O)O)(O)O is a hydroxybutyric acid that is butyric acid substituted by hydroxy groups at positions 2, 2 and 4. It has a role as a metabolite. It is a triol and a hydroxybutyric acid. It derives from a butyric acid.
The molecule OC[C@]1(O)CC([O-])=C(O)C(=O)C1 OC[C@]1(O)CC([O-])=C(O)C(=O)C1 is an organic anion obtained by deprotonation of one of the hydroxy groups of (S)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .
The molecule CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and D-mannose as the glycosyl component. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-mannosyl phosphate(1-).
The molecule C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O is a tertiary alcohol that consists of propan-1-ol substituted by a cyclohexyl and a phenyl group at position 1 and a pyrrolidin-1-yl group at position 3. It has a role as a muscarinic antagonist, an antiparkinson drug and an antidyskinesia agent. It is a tertiary alcohol and a member of pyrrolidines.
The molecule O\C(=C/C=C/C([O-])=O)C([O-])=O O\C(=C/C=C/C([O-])=O)C([O-])=O is A hexadienedioate compound having a 2-hydroxy substituent. Its functional parent is muconate . It is also related to or classified as hexadienedioate .