mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1C=C(C=CC1C(C(=O)O)C)CC(C(=O)O)C</smiles> is A dicarboxylic acid that is ibuprofen in which one of the methyl groups in the isobutyl portion has been converted to the corresponding carboxylic acid. It has the role of drug metabolite. Its functional parent is ibuprofen. It is a conjugate acid of carboxyibuprofen anion. It is a conjugate acid of carboxyibuprofen(2-). It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C(N1C(C2=C3C(C1=O)=CC=CC3=CC=C2)=O)CCSC4=C(C(O)=O)C=CC=C4</smiles> is A benzoisoquinoline that is 1H-benzo[de]isoquinoline-1,3(2H)-dione in which the hydrogen attached to the nitrogen has been replaced by a 3-[(2-carboxyphenyl)thio]propyl group. It is a selective LPA2 receptor non-lipid agonist. It has the role of apoptosis inhibitor. It has the role of G-protein-coupled receptor agonist. It is also related to or classified as benzoic acids, aryl sulfide, benzoisoquinoline.
The molecule <smiles>O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is the alpha-anomer of D-galacturonic acid. It is a conjugate acid of alpha-D-galacturonate. It is also related to or classified as D-galactopyranuronic acid .
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-phenylalanine. It derives from a L-glutamine and a L-phenylalanine.
The molecule <smiles>Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CCNCC1</smiles> is A dibenzodoazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist. It has the role of metabolite. It has the role of serotonergic antagonist. It has the role of delta-opioid receptor agonist.  It is also related to or classified as organochlorine compound . It is also related to or classified as piperazines, dibenzodiazepine.
The molecule <smiles>COc1cc(O)c2c(c1)oc1c(O)ccc(O)c1c2=O</smiles> is A member of the xanthone family that is bellidin substituted with a methyl group at O-3.  A natural product found  particularly in Swertia chirata and Gentianella campestris. It has the role of metabolite. It has the role of hypoglycemic agent. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is bellidin. It is also related to or classified as polyphenol, xanthones.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O</smiles> is flavone substituted with hydroxy groups at C-4', -5, -6 and -7. It has a role as a metabolite. It derives from an apigenin. It is a conjugate acid of a scutellarein(1-).
The molecule <smiles>[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C</smiles> is A 20-oxo steroid that is pregnenolone carrying an additional hydroxy substituent at the 7beta-position. It has the role of animal metabolite. It has the role of fungal xenobiotic metabolite. Its functional parent is pregnenolone. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 7beta-hydroxy steroid .  It is also related to or classified as C21-steroid . It is also related to or classified as 20-oxo steroid.
The molecule <smiles>C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl</smiles> is an aromatic ether in which the ether oxygen links an allyl group to the 4-position of (3-chlorophenyl)acetic acid.A non-steroidal anti-inflammatory drug, it was withdrawn from the UK market in 1979 due to concerns with its association with vasculitis and rash. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a drug allergen. It is an aromatic ether, a monocarboxylic acid and a member of monochlorobenzenes.
The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](COP(O)(=S)O)OC)=O</smiles> is A glycerophospholipid obtained by formal condensation of the carboxy group of oleic acid with the primary hydroxy group of (2S)-2-methylglycero-3-phosphothionate. It has the role of lysophosphatidic acid receptor 3 agonist. Its functional parent is oleic acid. It is also related to or classified as organic thiophosphate, glycerophospholipid, ether lipid.
The molecule <smiles>[H][C@@]12CCC3=C(C=C(O)C=C3)[C@@]1([H])OCC[NH+]2CCC</smiles> is A tertiary ammonium ion that is the conjugate acid of naxagolide arising from the protonation of the tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of naxagolide. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>O(C(C)(C)C)C1=CC=C(C=C1)NC(C)=O</smiles> is butacetin. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C/C=C\\1/CN2[C@H]3C[C@@H]1[C@@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O</smiles> is an indole alkaloid that is vellosimine in which the carbon bearing the aldehyde function has been epimerised. It has a role as a plant metabolite. It is an aldehyde, an indole alkaloid and an organic heteropentacyclic compound. It derives from a hydride of a sarpagan.
The molecule <smiles>C1[C@H]([C@H]([C@H](OC(/C=C/C2=CC=C(C(=C2)O)O)=O)C[C@]1(O)C(=O)[O-])O)OC(/C=C/C3=CC(=C(C=C3)O)O)=O</smiles> is major species at pH 7.3. It is also related to or classified as cyclitol carboxylic acid anion.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is also related to or classified as glucosamine oligosaccharide, mannooligosaccharide derivative, N-glycan derivative.
The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@](C1)(/C(/CC3)=C\CO)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]</smiles> is Diendiol. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[C@@H](CC[C@H](N)C(O)=O)NC(N)=[NH2+]</smiles> is the cation obtained by protonation of the imine nitrogen of (5S)-5-methyl-L-arginine. It is a conjugate acid of (5S)-5-methyl-L-arginine. It is also related to or classified as guanidinium ion .
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 9-phenylnonyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. Its functional parent is alpha-D-galactose. It is also related to or classified as alpha-galactosylceramide .
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O</smiles> is thevetin B. Its functional parent is digitoxigenin. It is also related to or classified as gentiobiosylthevetoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>OC[C@H]1OC(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](O)[C@@H](O)[C@H]1O</smiles> is A UDP-sugar having D-galactose as the sugar component. It has the role of human metabolite. It is a conjugate acid of UDP-D-galactose(2-). It is also related to or classified as UDP-sugar .
The molecule <smiles>[O-]P(=O)([O-])[Se-]</smiles> is a trivalent inorganic anion obtained by removal of all three protons from selenophosphoric acid. It has a role as a human metabolite. It is a phosphorus oxoanion and a trivalent inorganic anion.
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]2OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound, a glycosyloxyflavone and a disaccharide derivative. It derives from an isovitexin.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A high-mannose oligosaccharide consisting of one D-glucosyl residue, eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is also related to or classified as high-mannose oligosaccharide, N-glycan derivative.
The molecule <smiles>O(C1[C@@H](O)[C@@H](O)C(O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(O)C=C4)C(=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6OC[C@@H](O)C(O)C6O</smiles> is Epimedoside E. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C)C(C)C</smiles> is A 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has S configuration. It is a conjugate acid of (S)-imazapyr(1-). It is also related to or classified as 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid .
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCCCCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 7-phenylhexyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. Its functional parent is alpha-D-galactose. It is also related to or classified as alpha-galactosylceramide .
The molecule <smiles>CN1C2=C(C(=CC=C2)OC)C(=C(C1=O)C(=O)N(C)C3=CC=C(C=C3)C(F)(F)F)O</smiles> is tasquinimod is a quinoline-3-carboxamide linomide analogue with antiangiogenic and potential antineoplastic activities. Tasquinimod has been shown to decrease blood vessel density but the exact mechanism of action is not known. This agent has also been shown to augment the antineoplastic effects of docetaxel and androgen ablation in a murine model of prostate cancer involving human prostate cancer xenografts. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(OCC1CCCO1)(=O)C=2C=CC=NC2</smiles> is thurfyl nicotinate. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is dianion of dihydrofolic acid arising from deprotonation of both carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid dianion and a member of dihydrofolates. It is a conjugate base of a dihydrofolic acid.
The molecule <smiles>C1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C(C)C)C</smiles> is A pyridinemonocarboxylic acid that is nicotinic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, ethyl, and oxo groups, respectively. It is also related to or classified as imidazolone, pyridinemonocarboxylic acid, imidazolines, pyridines.
The molecule <smiles>CCCCC/C(/[H])=C(/[H])\C/C(/[H])=C(/[H])\CCCCCCCCC(=O)O</smiles> is 10(Z),13(Z)-Nonadecadienoic acid, a polyunsaturated fatty acid characterized by its 19-carbon chain and the presence of two cis double bonds located at the 10th and 13th carbon atoms, plays a significant role in the field of biochemical research, particularly in the study of lipid metabolism and membrane biology. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC</smiles> is A member of the class of benzamides resulting from the formal condensation of the carboxy group of 4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid with the primary amino group of 2-(aminomethyl)-1-ethylpyrrolidine. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with limited extrapyrimidal side effects. It has the role of xenobiotic. It has the role of second generation antipsychotic. It has the role of environmental contaminant.   It is also related to or classified as sulfone . It is also related to or classified as benzamides, aromatic amine, pyrrolidines, aromatic amide.
The molecule <smiles>[NH4+].[NH4+].[NH4+].[NH4+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N</smiles> is ammonium hexacyanoferrate(4-). It is also related to or classified as hexacyanoferrate(4-) salt, ammonium salt.
The molecule <smiles>CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N</smiles> is A pentol that is (3S,5R,10R,12S,14S,15R,16R)-12,16-dimethylicosane-3,5,10,14,15-pentol in which the pro-S hydrogen at position 2 is substituted by an amino group. It results from hydrolysis of the O-acyl bonds of fumonisin B1. It is also related to or classified as pentol . It is also related to or classified as primary amino compound.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCCCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 4-phenylbutyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. Its functional parent is alpha-D-galactose. It is also related to or classified as alpha-galactosylceramide .
The molecule <smiles>C(OCC)(=O)N1[C@H](C(O)=O)CSC1</smiles> is telmesteine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O</smiles> is a diisocyanate consisting of dicyclohexylmethane with two isocyanate groups at the 4- and 4'-positions. It has a role as an allergen.
The molecule <smiles>CCCCCCCCCCCC[C@H](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</smiles> is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methyltetradecanoic acid. It is a (2R)-2-methylacyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2S)-2-methyltetradecanoyl-CoA(4-).
The molecule <smiles>Oc1cccc2c(O)nccc12</smiles> is an isoquinolinol that is isoquinoline in which the hydrogens at positions 1 and 5 are replaced by hydroxy groups. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is also related to or classified as isoquinolinol.
The molecule <smiles>CNC(=O)CCC(=O)C(O)=O</smiles> is N-methyl-2-oxoglutaramic acid. Its functional parent is 2-oxoglutaramic acid. It is a conjugate acid of N-methyl-2-oxoglutaramate. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the four free amino groups and deprotonation of the phosphate OH groups of 5''-phosphoribostamycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It derives from a ribostamycin(4+). It is a conjugate acid of a 5''-phosphoribostamycin.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@@H](CCC=2C=CC=CC2)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 2-phenylethyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. Its functional parent is alpha-D-galactose. It is also related to or classified as alpha-galactosylceramide .
The molecule <smiles>[H][C@]1(OC(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](O)[C@H]1O)[C@H](O)CO</smiles> is A UDP-sugar having D-galactose as the sugar component. It is a conjugate acid of UDP-D-galactofuranose(2-). It is also related to or classified as UDP-sugar .
The molecule <smiles>COC1=CC(=CC(=C1O)CSC2=NC3=CC=CC=C3S2)/C=C(\\C#N)/C(=O)N</smiles> is an organic sulfide that consists of 1,3-benzothiazole-2-thiol in which the hydrogen attached to the sulfur atom is replaced by a 5-[(1E)-3-amino-2-cyano-3-oxoprop-1-en-1-yl]-2-hydroxy-3-methoxybenzyl group. It acts as an epidermal growth factor receptor antagonist. It has a role as an epidermal growth factor receptor antagonist. It is an enamide, a nitrile, a member of phenols, an aromatic ether, a member of benzothiazoles, an organic sulfide and a primary carboxamide. It derives from a 1,3-benzothiazole-2-thiol.
The molecule <smiles>[H][C@]12SCC(CSc3nc(=O)c(=O)[nH]n3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A third-generation cephalosporin compound having 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetylamino and [(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl side-groups. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor. It has the role of antibacterial drug. It has the role of drug allergen. It is a conjugate acid of ceftriaxone(1-). It is also related to or classified as cephalosporin . It is also related to or classified as oxime O-ether . It is also related to or classified as 1,3-thiazoles, 1,2,4-triazines.
The molecule <smiles>CNC(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1</smiles> is A monocarboxylic acid amide that is the methylamide of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylbutanoic acid. It has the role of drug metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as piperidines, monochlorobenzenes.
The molecule <smiles>O(C(=O)[C@@]12CC[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C)[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is gypsogenate 28-beta-D-glucoside(1-). Its functional parent is gypsogenic acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a beta-L-glucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-L-glucose.
The molecule <smiles>C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CC[NH+]3CC=C)=O)O</smiles> is an ammonium ion resulting from the protonation of the nitrogen of naloxone. It is a conjugate acid of naloxone. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C(=CC(NCCO)=O)C1=CC=CC=C1</smiles> is idrocilamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as heptadecanoyl and oleoyl respectively. It derives from an oleic acid and a heptadecanoic acid.
The molecule <smiles>[NH3+][C@@H](CNC(=O)C([O-])=O)C([O-])=O</smiles> is the conjugate base of N(3)-oxalyl-L-2,3-diaminopropionic acid having anionic carboxy groups and a protonated primary amino group; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>NC(=O)c1cccc(N)c1</smiles> is A substituted aniline that is benzamide in which one of the meta- hydrogens is replaced by an amino group. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is also related to or classified as benzamides, substituted aniline.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)OP(=O)([O-])[O-])N</smiles> is tetraanion of ADP-D-ribose 2'-phosphate. It has a role as a human metabolite. It is a conjugate base of an ADP-D-ribose 2'-phosphate.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is conjugate base of penicillin N. It is also related to or classified as penicillinate anion .
The molecule <smiles>CNC(=O)C1=CC=CC2=C1C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC</smiles> is a naphthalenecarboxamide obtained from formal condensation of the carboxy group of aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-1-naphthoic acid with methylamine. It has a role as an antineoplastic agent, a fibroblast growth factor receptor antagonist and a vascular endothelial growth factor receptor antagonist. It is a member of quinolines, an aromatic ether, a member of cyclopropanes, a primary amino compound and a naphthalenecarboxamide. It is a conjugate base of an E-3810(1+).
The molecule <smiles>C=1C=2NC=C(C2C(=CC1)O)CCN</smiles> is A member of the class of tryptamines that is tryptamine in which the the indole ring has been substituted by a hydroxy group at position 4. It is also related to or classified as tryptamines, primary amino compound, hydroxyindoles.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O</smiles> is A nicotinic acid dinucleotide that is NADP(+) in which the carboxamide group on the pyridine ring is replaced by a carboxy group. It has the role of metabolite. It has the role of calcium channel agonist. It has the role of signalling molecule. Its functional parent is NADP(+). It is a conjugate acid of nicotinate-adenine dinucleotide phosphate(4-). It is also related to or classified as nicotinic acid dinucleotide.
The molecule <smiles>C[N+](C)(C)CCCCC[N+](C)(C)C</smiles> is A quarternary ammonium cation that is cadaverine in which the terminal amino hydrogens are substituted methyl groups. Its bromide and iodide salt exhibits ganglionic blocking activity and used in the treatment of hypertension. It has the role of vasodilator agent. It has the role of antihypertensive agent. Its functional parent is cadaverine. It is also related to or classified as quaternary ammonium ion .