mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Oc1ccc(cc1O)\C=C1/Oc2cc([O-])cc(O)c2C1=O</smiles> is an organic anion that is the conjugate base of aureusidin, arising from selective deprotonation of the hydroxy group at position 6 of the benzofuran moiety; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>C1=CC=C(C2=C1NC=3C(=CC=CC3N2)C(=O)O)C(=O)O</smiles> is A member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 6 by carboxy groups. It is a conjugate acid of 5,10-dihydrophenazine-1,6-dicarboxylate. It is also related to or classified as amino dicarboxylic acid, phenazines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(4-fluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl</smiles> is A non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine. Its functional parent is N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine. Its functional parent is methyl 3-[2-(2,6-dichlorophenyl)quinolin-6-yl]alaninate. It is also related to or classified as dichlorobenzene . It is also related to or classified as methyl ester . It is also related to or classified as quinolines, non-proteinogenic amino acid derivative.
The molecule <smiles>N[C@H](CC(=O)c1ccccc1N)C(O)=O</smiles> is A kynurenine that has D configuration. It has the role of human metabolite. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as kynurenine .
The molecule <smiles>OC(=O)c1cc(O)c(O)c(O)c1</smiles> is A trihydroxybenzoic acid in which the hydroxy groups are at positions 3, 4, and 5. It has the role of geroprotector. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of cyclooxygenase 2 inhibitor. It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It has the role of apoptosis inducer. It has the role of astringent. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of gallate. It is also related to or classified as trihydroxybenzoic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O)NC(=O)C)CO)O)CO)O)O)O)O</smiles> is a linear amino pentasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3) and (1->3) sequence. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@@H]1O[C@@H](OCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#9. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)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)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)CO)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)O)O</smiles> is a branched amino heptasaccharide consisting of a linear tetrasaccharide of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3), (1->4) and (1->4), to the galactose residue proximal to the reducing end is also linked (2->3) an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl trisaccharide side-chain. The carbohydrate moiety of ganglioside GT1c. It is an amino heptasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CC1=CC(=C(C=C1O)[NH2+]C2=NC=NC3=C2C=CC(=C3)OCC4=CC=CC=C4)F</smiles> is an organic cation obtained by protonation of the secondary amino function of ZM 323881. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a ZM 323881.
The molecule <smiles>CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O</smiles> is a tetracyclic diterpenoid that is grayanotoxane in which the pro-R hydrogen at position 14 is substituted by an acetoxy group and in which the 3beta-, 5-, 6beta-, 10-, and 16- positions are substituted by hydroxy groups. It has a role as a phytotoxin, an antihypertensive agent, a metabolite and a neuromuscular agent. It is a tetracyclic diterpenoid, a pentol, a tertiary alcohol, a secondary alcohol and an acetate ester. It derives from a hydride of a grayanotoxane.
The molecule <smiles>COC1=C(NC2=NC=C(Cl)C(=N2)C2=CNC3=CC=CC=C23)C=CC(=C1)N1CCC(N)CC1</smiles> is A member of the class of indoles that is 1H-indole substituted by a 2-[4-(4-aminopiperidin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl group at position 3. It is an orally bioavailable dual inhibitor of ALK and IGF1R with Ki value of 0.75 nM for ALK. It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of apoptosis inducer.   It is also related to or classified as organochlorine compound . It is also related to or classified as indoles, monomethoxybenzene, aminopyrimidine, aminopiperidine, secondary amino compound, tertiary amino compound.
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)CC3=NC=CS3)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-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>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[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 linear tetrasaccharide derivative that is the 6-aminohexyl glycoside of the tetrasaccharide alpha-L-fucopyranosyl-(1->2)-alpha-L-fucopyranosyl-(1->2)-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 tetrasaccharide derivative.
The molecule <smiles>C(=O)([C@H](OC(C=1C=C(C(=C(C1)O)O)O)=O)[C@@H](O)[C@H](O)[C@H](O)CO)[H]</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of gallic acid with the 2-hydroxy group of D-glucose. It has the role of Camellia sinensis metabolite. Its functional parent is gallic acid. Its functional parent is aldehydo-D-glucose. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)C(=O)CO</smiles> is A hexose obtained by selective dehydration at the 5-position of D-fructose. Its functional parent is D-fructose. It is also related to or classified as hexose .
The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCN(C)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCCCCCCCCCCCCCCCCCOC4OC(C)C(O)CC4O</smiles> is conjugate base of bhos#38-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O</smiles> is a (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate in which the 4-deoxygluc-4-enosyluronic acid component has beta-D configuration. It is a conjugate acid of a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-D-galactopyranose(2-).
The molecule <smiles>C1=CC(=CC=C1C(=O)O)C(=O)O</smiles> is a benzenedicarboxylic acid carrying carboxy groups at positions 1 and 4. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids. It is a conjugate acid of a terephthalate(1-).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC[C@@H](C)C([O-])=O</smiles> is conjugate base of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid. It is also related to or classified as bile acid anion.
The molecule <smiles>OC1=C(C2=C(N1)C=CC(=C2)C#N)C1=NC=C(CN2CCOCC2)C=C1</smiles> is A member of the class of hydroxyindoles that is 1H-indole substituted by hydroxy, 5-(morpholin-4-ylmethyl)pyridin-2-yl, and cyano groups at positions 2, 3 and 5, respectively. It is a potent, brain permeable inhibitor of human GSK3alpha and GSK3beta with Ki of 6.9 nM and 31 nM, respectively. The drug was being developed by AstraZeneca for the treatment of Alzheimer's disease (clinical trial now discontinued). It has the role of tau aggregation inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as pyridines, morpholines, tertiary amino compound, hydroxyindoles.
The molecule <smiles>O=C(NC[C@H](O)C[C@@H](N)CC(=O)NCCC(=N)N)/C=C/C=C\C</smiles> is Sperabillin A. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O</smiles> is the (-)-enantiomer of quinic acid. It is a conjugate acid of (-)-quinate. It is also related to or classified as quinic acid.
The molecule <smiles>C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CC(=O)OC3)O)(CCCC2(C)C)C)OC(=O)C</smiles> is a labdane diterpenoid that is isolated from the fruits of Vitex trifolia L. and Vitex agnus-castus It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is an acetate ester, a carbobicyclic compound, a labdane diterpenoid, a tertiary alcohol and a butenolide.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC[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#38. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by protonation of the amino group and deprotonation of the two carboxy groups of Ala-Asp. It is a conjugate base of an Ala-Asp.
The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 4-hydroxybenzoic acid by a sodium ion. It has a role as an algal metabolite and a plant metabolite. It contains a 4-hydroxybenzoate.
The molecule <smiles>C(=C(Cl)Cl)Cl</smiles> is a member of the class of chloroethenes that is ethene substituted by chloro groups at positions 1, 1 and 2. It has a role as an inhalation anaesthetic and a mouse metabolite.
The molecule <smiles>[H][C@@]12C=C[C@](O)(CO)[C@]1([H])[C@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A cyclopentapyran that is 7-deoxyloganin with a methyl and hydrogen replaced by hydroxy and hydroxymethyl groups at position 7. It has the role of metabolite. Its functional parent is 7-deoxyloganin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol .  It is also related to or classified as enoate ester . It is also related to or classified as cyclopentapyran, monosaccharide derivative.
The molecule <smiles>[H]C(Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O)=NCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide. It has the role of Escherichia coli metabolite. It is a conjugate acid of 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide(4-). It is also related to or classified as 1-(phosphoribosyl)imidazolecarboxamide.
The molecule <smiles>CCn1nc(C(O)=O)c(=O)c2cc3OCOc3cc12</smiles> is A member of the class of  cinnolines  that is 6,7-methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a carboxylic acid group at position 3. An analogue of oxolinic acid, it has similar antibacterial actions. It was formerly used for the treatment of urinary tract infections. It has the role of antiinfective agent. It has the role of antibacterial drug. It is also related to or classified as oxo carboxylic acid, oxacycle, cinnolines.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)CO[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylglucose consisting of a beta-L-fucosyl residue and an alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-glucose. Its functional parent is beta-L-fucose. It is also related to or classified as glycosylglucose.
The molecule <smiles>C(=O)(/C=C/C1=CC=C(O)C(O)=C1)O[C@@]2(C[C@@H](O)[C@@H]([C@@H](C2)O)O)C(O)=O</smiles> is an alkyl caffeate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with the 1-hydroxy group of (-)-quinic acid. It has the role of Camellia sinensis metabolite. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of NF-kappaB inhibitor. Its functional parent is trans-caffeic acid.  It is also related to or classified as alkyl caffeate ester . It is also related to or classified as quinic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4R,7R,8R)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. 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](OCCCCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#38. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C=CO2</smiles> is the simplest member of the class of chromones that is 4H-chromene with an oxo group at position 4. It is a member of chromones and an enone.
The molecule <smiles>C1C=CC(=O)O[C@H]1C[C@@H]2CC(=O)C=C(O2)/C=C/C3=CC=CC=C3</smiles> is a pyranone isolated from the trunk barks of Cryptocarya obovata and has been shown to exhibit cytotoxicity against the KB cell line. It has a role as an antineoplastic agent and a plant metabolite. It is a member of 2-pyranones and a member of 4-pyranones.
The molecule <smiles>C1CC(=NC1)C(=O)O</smiles> is the product resulting from formal oxidation of DL-proline by loss of hydrogen from the nitrogen and from the carbon alpha to the carboxylic acid, with the formation of a C=N bond. It is a conjugate acid of a 1-pyrroline-2-carboxylate. It is a tautomer of a 1-pyrroline-2-carboxylic acid zwitterion.
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[C@@H](O)C[C@@]31OC2=O</smiles> is gibberellin A51.  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>OC(=O)CCCCCCC\C=C/C=C/C(=O)C/C=C\CC</smiles> is 13-keto-9Z,11E,15Z-octadecatrienoic acid. It is also related to or classified as octadecatrienoic acid, oxo monocarboxylic acid.
The molecule <smiles>C1CCc2ccccc2C1</smiles> is an ortho-fused bicyclic hydrocarbon that is 1,2,3,4-tetrahydro derivative of naphthalene. It is also related to or classified as ortho-fused bicyclic hydrocarbon, tetralins.
The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)CC([O-])=O</smiles> is 5-dehydro-2-deoxy-D-gluconate. Its functional parent is D-gluconate. It is also related to or classified as ketoaldonate .
The molecule <smiles>NC=1N=CN=C2C1N=CN2[C@@H]3O[C@H](CS(=O)C)[C@@H](O)[C@H]3O</smiles> is A member of the class of adenosines obtained by replacement of the 5'-hydroxy group of adenosine by a methylsulfinyl group. It has the role of Camellia sinensis metabolite. It has the role of human urinary metabolite. It is also related to or classified as sulfoxide . It is also related to or classified as adenosines.
The molecule <smiles>C1=CC=CC2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)O)[H]</smiles> is A member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at position 1 by a carboxy group (the 1R,10aS-diastereomer). It has the role of bacterial metabolite. It is a conjugate acid of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylate. It is also related to or classified as aromatic amino acid, phenazines.
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)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(3S,9R,10R)-16-(dimethylamino)-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-methylamino]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[17O]</smiles> is the stable isotope of oxygen with relative atomic mass 16.999131. The least abundant (0.038 atom percent) isotope of naturally occurring oxygen. It is also related to or classified as oxygen atom .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[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#36-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCC1=C[C@H]2C[C@]3([C@@H]1[NH+](C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC</smiles> is an ammonium ion resulting from thr protonation of the tertiary amino group of catharanthine. It is a conjugate acid of a catharanthine.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O</smiles> is a D-glucoside that is derived by formal reaction of the primary hydroxy group of sphingosine at the anomeric position of D-glucose. It derives from a sphingosine. It is a conjugate base of a D-glucosylsphingosine(1+).
The molecule <smiles>CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O</smiles> is a monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 2 is substituted by a 3-phenoxyphenyl group. A non-steroidal anti-inflammatory drug, the dihydrate form of the calcium salt is used for the management of mild to moderate pain and for the relief of pain and inflammation associated with disorders such as arthritis. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic, a non-narcotic analgesic and a drug allergen. It is a conjugate acid of a fenoprofen(1-).
The molecule <smiles>C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)n1cncn1</smiles> is A member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a tricyclohexylstannyl group. It is also related to or classified as triazoles, organotin acaricide.
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=C(C=C3)F</smiles> is N-[(4S,7S,8R)-5-[(4-fluorophenyl)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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(Oc2cc(O)cc(O)c2C[C@H]1O)c1ccc(O)c(O)c1</smiles> is A catechin with (2R,3R)-configuration. It has the role of antioxidant. It is also related to or classified as catechin . It is also related to or classified as polyphenol.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NP(O)O</smiles> is a derivative of phosphorous acid in which one of the acidic hydroxy groups has been replaced by amino.
The molecule <smiles>C=1(C=CC([N+](=O)[O-])=CC1)OC([C@@H](NC(OC(C)(C)C)=O)CC(N)=O)=O</smiles> is Boc-Asn-OPhNO2. Its functional parent is 4-nitrophenol. It is also related to or classified as primary carboxamide . It is also related to or classified as carbamate ester, C-nitro compound, L-asparagine derivative.
The molecule <smiles>CN1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)C1=CN=C(N)C(=N1)C(=O)NC1=CC=CN=C1</smiles> is A member of the class of pyrazines that is pyrazine substituted by (pyridin-3-yl)aminocarbonyl, amino, and 4-(4-methylpiperazine-1-sulfonyl)phenyl groups at positions 2, 3 and 6, respectively. It is a potent inhibitor of GSK3alpha and GSK3beta (IC50 values of 0.9 and 4.9 nM, respectively) and increases bone mass (via Wnt activation) in rats. It has the role of Wnt signalling activator. It has the role of antineoplastic agent. It has the role of bone density conservation agent. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor. It is also related to or classified as secondary carboxamide .   It is also related to or classified as sulfonamide . It is also related to or classified as pyridines, aromatic amine, pyrazines, N-methylpiperazine.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[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#36. It is also related to or classified as organic molecular entity.