mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC/C=C\\C/C=C\\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)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).
The molecule <smiles>C[C@@H]1C(C2=C(O1)C=C(C3=C2OC(=C(C3=O)CC=C(C)C)C4=C(C=C(C=C4)O)O)O)(C)C</smiles> is a furochromene that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a 2,4-dihydroxyphenyl group at position 2, a hydroxy group at position 5, methyl groups at positions 8, 9 and 9 and a prenyl group at position 3. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has a role as a plant metabolite. It is an extended flavonoid, a trihydroxyflavone and a furochromene.
The molecule <smiles>COc1cc(O)c2c(c1)oc1ccc(O)c(O)c1c2=O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 6. It has been isolated from various species of the genus Swertia and has been found to exhibit antioxidant activities. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as polyphenol, aromatic ether, xanthones.
The molecule <smiles>C\C=C(/NC(=O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N\C(=C/C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(cs3)C(=O)N[C@@H](C(C)C)c3nc(cs3)-c2n1)C(=O)NC[C@H](C)O</smiles> is Thiocillin. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A L-fucopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-fucopyranose .
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S(C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12R)-12-hydroxyoctadec-9-enoic (ricinoleic) acid. Its functional parent is ricinoleic acid. It is a conjugate acid of (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA, hydroxy fatty acyl-CoA.
The molecule <smiles>C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O)O</smiles> is an organic heterotricyclic compound, that is a mycotoxin which is cell permeable an an inhibitor of cytoplasmic division by blocking the formation of contractile microfilaments. It has a role as a metabolite, a platelet aggregation inhibitor and a mycotoxin. It is a cytochalasin, an organic heterotricyclic compound, a lactam and a lactone.
The molecule <smiles>CCCC(C)CC(C)CC</smiles> is an alkane that is octane substituted by methyl groups at positions 3 and 5. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an octane.
The molecule <smiles>C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC=C(C)C)C</smiles> is a 3beta-sterol that is zymosterol substituted by a 4alpha-methyl group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol and a cholestanoid. It derives from a zymosterol.
The molecule <smiles>[Se]C#N</smiles> is nitridoselenidocarbon(.). Its functional parent is selenocyanic acid. It is also related to or classified as organic radical.
The molecule <smiles>COC1=CC=C(\C=C\C([O-])=O)C=C1OC</smiles> is A cinnamate that is the conjugate base of 3,4-dimethoxycinnamic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as cinnamates.
The molecule <smiles>CCCCCCCC\C=C/CCCCCC(O)=O</smiles> is A C16 fatty acid having a (Z)-double bond at the 7-position; marker of early life stage mortality in trout and of physiologically active autotrophic bacteria in complex microbial communities. It is a conjugate acid of (7Z)-hexadecenoate. It is also related to or classified as hexadecenoic acid.
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-39562. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (5R,6S,9R)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S(C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>C(CO)CO</smiles> is the simplest member of the class of propane-1,3-diols, consisting of propane in which one hydrogen from each methyl group is substituted by a hydroxy group. A colourless, viscous, water-miscible liquid with a high (210℃) boiling point, it is used in the synthesis of certain polymers and as a solvent and antifreeze. It has a role as a protic solvent and a metabolite.
The molecule <smiles>C[C@@H](C(=O)NCCCC[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)[NH3+]</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is a peptide anion and a nucleotide-sugar oxoanion.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)CO</smiles> is a naphthylmethanol that is methanol in which one of the methyl hydrogens has been replaced by a (2-naphthyl) group. It has a role as a xenobiotic metabolite and a mouse metabolite.
The molecule <smiles>CCCNC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> is (2R,3R)-2-(hydroxymethyl)-6-[oxo(3-pyridinyl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(O)=O</smiles> is A purine nucleoside having adenine as the nucleobase and a carboxy group at C-5'. Its functional parent is adenine. It is a conjugate acid of adenin-9-yl riburonosate(1-). It is also related to or classified as purine nucleoside.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)[n+]1cccc(c1)C(O)=O</smiles> is A D-ribonucleotide having nicotinic acid as the nucleobase. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of nicotinate D-ribonucleotide(2-). It is also related to or classified as nicotinic acid mononucleotide.
The molecule <smiles>C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CO)C([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-threonyl-L-serine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O</smiles> is a dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent. It has a role as a bacterial xenobiotic metabolite. It derives from a succinic acid. It is a conjugate acid of a 2-benzylsuccinate(2-) and a (R)-2-benzylsuccinate.
The molecule <smiles>C12=C(N=C(N=C1N(C(=C2C)C)C=3C(=CC(=CC3C)C)C)C)N(CCCC)CC</smiles> is A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidin-4-amine which is substituted by methyl groups at positions 2, 5, and 6, by a mesityl group at position 7, and in which the amino substituent at position 4 has been substituted by ethyl and butyl groups. It is an antagonist of corticotropin-releasing factor 1 (CRF-1) receptors (Ki = 1 nM). It has the role of corticotropin-releasing factor receptor antagonist. It is also related to or classified as pyrrolopyrimidine, tertiary amino compound.
The molecule <smiles>C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N</smiles> is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine which is substituted by a (1S)-2,3-dihydro-1H-inden-1-ylnitrilo group at position 4 and by a (1S,3S,4S)-3-hydroxy-4-[(sulfamoyloxy)methyl]cyclopentyl group at position 7. It is a potent and selective NEDD8-activating enzyme inhibitor with an IC50 of 4.7 nM, and currently under clinical investigation for the treatment of acute myeloid leukemia (AML) and myelodysplastic syndromes. It has a role as an apoptosis inducer and an antineoplastic agent. It is a pyrrolopyrimidine, a secondary amino compound, a member of cyclopentanols, a sulfamidate and a member of indanes.
The molecule <smiles>CC(=CCCN)C</smiles> is an alkylamine that is pent-3-en-1-amine substituted by a methyl group ay position 4. It has a role as a metabolite. It is an alkylamine and an olefinic compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O</smiles> is a D-glucopyranose 1-phosphate in which the anomeric centre has alpha-configuration. It derives from an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 1-phosphate(2-).
The molecule <smiles>S(CC(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1O)[H])[H])(N)(=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as N-acyl-L-amino acid.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F</smiles> is (6R,7R,8R)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(4R,7S,8R)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=C(C2)OC)O)=O)C([O-])=O)O</smiles> is conjugate base of cimicifugic acid E; major microspecies at pH 7.3. Its functional parent is (2R,3S)-piscidate.  It is also related to or classified as carboxylic acid anion . It is also related to or classified as benzenes.
The molecule <smiles>C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H]([C@@H](C)O)C([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-threonyl-L-threonine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>CCOC(=O)C1=C(N(C(=NC(=O)C2=CC=C(S2)Cl)S1)C)C</smiles> is 2-[(5-chloro-2-thiophenyl)-oxomethyl]imino-3,4-dimethyl-5-thiazolecarboxylic acid ethyl ester. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>CC(=O)OC1=CC2=C(S1)CC[NH+](C2)[C@@H](C3=CC=CC=C3F)C(=O)C4CC4</smiles> is an organic cation resulting from the protonation of the amino group of (S)-prasugrel. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-prasugrel. It is an enantiomer of a (R)-prasugrel(1+).
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N</smiles> is a butirosin that consists of neamine in which is substituted at position 2 by a beta-D-ribofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group. It has a role as an antimicrobial agent. It derives from a neamine. It is a conjugate base of a butirosin B(4+).
The molecule <smiles>CCCN(CCC)C(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=CC=C1</smiles> is the (R)-enantiomer of the racemic drug proglumide. It is a N(2)-benzoyl-N,N-dipropyl-alpha-glutamine and a D-glutamic acid derivative. It is an enantiomer of a (S)-proglumide.
The molecule <smiles>O[C@@H]1[C@@]2([C@@]([C@@](C1)([H])[C@@H](C[C@@H](/C=C(/C(=O)O)\C)O)C)(CC(=O)C3=C2CC[C@@]4([C@@]3(CCC(=O)C4(C)C)C)[H])C)C</smiles> is A tetracyclic triterpenoid isolated from the spores of Ganoderma lucidum. It has the role of fungal metabolite. It is also related to or classified as 3-oxo-5alpha-steroid .    It is also related to or classified as 11-oxo steroid .   It is also related to or classified as 15alpha-hydroxy steroid . It is also related to or classified as tetracyclic triterpenoid, dihydroxy monocarboxylic acid, 23-hydroxy steroid, steroid acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@H]1CO</smiles> is an alpha-D-Manp-(1->6)-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the dimannopyranosyl group is attached to the diacetylchitobiose moiety by beta-(1->4) glycosidic bond. Its functional parent is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc. It is also related to or classified as alpha-D-Manp-(1->6)-?D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc .
The molecule <smiles>C[C@@H](NC(=O)OCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12</smiles> is cinacalcet carbamate. Its functional parent is cinacalcet. Its functional parent is 3-[3-(trifluoromethyl)phenyl]propan-1-ol. It is also related to or classified as carbamate ester, (trifluoromethyl)benzenes.
The molecule <smiles>CC(C(O)=O)c1ccc(NCC(C)=C)cc1</smiles> is A substituted aniline that is ibuprofen in which the isobutyl group is replaced by a (2-methylprop-2-en-1-yl)amino group. A non-steroidal anti-inflammatory drug, it is used for treatment of inflammatory and rheumatic disorders. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of antirheumatic drug. It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor. It has the role of cyclooxygenase 2 inhibitor. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is also related to or classified as monocarboxylic acid, amino acid, substituted aniline, secondary amino compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> is 1-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]amino]-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-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=C(C(=C(C2)OC)O)OC)=O)C([O-])=O)O</smiles> is conjugate base of cimicifugic acid J; major microspecies at pH 7.3. Its functional parent is (2R,3S)-piscidate.  It is also related to or classified as carboxylic acid anion . It is also related to or classified as benzenes.
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside 5'-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of uridine 5'-diphosphate (UDP); major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as nucleoside 5'-diphosphate(3-) .
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O</smiles> is the neutral species of thymidine 5'-monophosphate (2'-deoxythymidine 5'-monophosphate). It has the role of fundamental metabolite. It is a conjugate acid of dTMP(-). It is also related to or classified as thymidine 5'-monophosphate.
The molecule <smiles>C1CN(CCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O</smiles> is an ether that is (S)-(4-chlorophenyl)(pyridin-2-yl)methanol in which the hydroxyl hydrogen is substituted by a 1-(3-carboxypropyl)piperidin-4-yl group. A topical, selective and non-sedating histamine (H1) receptor antagonist used (as its benzenesulfonate salt) for treatment of itching associated with allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of pyridines, a monocarboxylic acid, a member of piperidines, an ether and a member of monochlorobenzenes. It is a conjugate base of a bepotastine(1+).
The molecule <smiles>C1=CC(=CC=C1C(=O)CC(=O)C2=C(C=C(C=C2)O)O)O</smiles> is a beta-diketone that is acetylacetone in which a 4-hydroxyphenyl group and a 2,4-dihydroxyphenyl group replace the two methyl groups. It is a beta-diketone, a member of resorcinols, a member of dihydrochalcones and an aromatic ketone. It is a conjugate acid of a licodione(1-).
The molecule <smiles>C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of halistanol sulfonic acid G. Isolated from the marine sponge Pseudaxinyssa digitata, it exhibits anti-HIV activity. It has a role as a metabolite, an anti-HIV-1 agent and an anti-HIV-2 agent. It contains a halistanol sulfate G(3-).
The molecule <smiles>CCCCCCCCC(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is decanoic acid carrying an oxo group at position 2. It has the role of plant metabolite. It has the role of algal metabolite. Its functional parent is decanoic acid. It is a conjugate acid of 2-oxodecanotate. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>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)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3S,9S,10S)-9-[[benzenesulfonyl(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 <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O</smiles> is A tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. It has the role of geroprotector. It has the role of antioxidant. It has the role of cofactor. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of skin lightening agent. It is a conjugate acid of glutathionate(1-). It is also related to or classified as thiol . It is also related to or classified as tripeptide . It is also related to or classified as L-cysteine derivative.
The molecule <smiles>CC1(C)CC2=C(C(C1)=O)C(C(F)(F)F)=NN2C=3C=CC(=C(C3)NC4CCC(CC4)O)C(=N)O</smiles> is sNX-2112 is a heat shock protein 90 (Hsp90) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O</smiles> is A ketoaldonic acid phosphate consisting of 2-dehydro-3-deoxy-D-arabino-heptonic acid having a phospho group at the 7-position. It has the role of Escherichia coli metabolite. It is a conjugate acid of 7-phospho-2-dehydro-3-deoxy-D-arabino-heptonate. It is also related to or classified as ketoaldonic acid phosphate.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F</smiles> is the organofluorine compound that is benzene with a fluoro substituent at the 1-position and two nitro substituents in the 2- and 4-positions. It has a role as an agrochemical, a protein-sequencing agent, an EC 2.7.3.2 (creatine kinase) inhibitor, an allergen, a chromatographic reagent and a spectrophotometric reagent. It is a C-nitro compound and an organofluorine compound.
The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])O</smiles> is a 2-hydroxyglutarate(2-) that has (2S)-configuration. It is a conjugate base of a (S)-2-hydroxyglutaric acid. It is an enantiomer of a (R)-2-hydroxyglutarate(2-).
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue at the reducing end, which is also carrying a fucosyl residue at the 4-position. It has a role as an epitope.
The molecule <smiles>CCCCCCCCCCCC(O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[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]1NC(C)=O</smiles> is A UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine as the sugar component. Its functional parent is UDP-alpha-D-glucosamine. It is a conjugate acid of UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34</smiles> is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It has the role of carcinogenic agent. It has the role of mouse metabolite. It is also related to or classified as ortho- and peri-fused polycyclic arene.
The molecule <smiles>Cn1c2[nH]cnc2c(=O)[nH]c1=N</smiles> is A 3-methylguanine that is 1,2,3,9-tetrahydro-6H-purin-6-one substituted by an imino group at position 2 and a methyl group at position 3. It is also related to or classified as 3-methylguanine .
The molecule <smiles>CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)[O-])OP(=O)([O-])[O-])O</smiles> is trianion of (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid arising from deprotonation of carboxylic acid and phosphate functions. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid.
The molecule <smiles>C1=C(OC=C1COP(=O)(O)O)CN</smiles> is a member of the class of furans that is 2-furylmethylamine substituted at position 4 by a phosphooxymethyl group. It has a role as a bacterial metabolite. It is an organic phosphate, a member of furans and a primary amino compound. It is a conjugate acid of a [5-(ammoniomethyl)-3-furyl]methyl phosphate(1-).
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]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-beta-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively; alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc in which the configuration at the reducing-end anomeric centre is beta. It is an amino trisaccharide, a galactosamine oligosaccharide and an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc.