mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)COP(=O)(O)O)O)O)O)O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12</smiles> is A purine nucleoside in which hypoxanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is hypoxanthine. Its functional parent is ribofuranose. It is also related to or classified as purines D-ribonucleoside . It is also related to or classified as inosines.
The molecule <smiles>Nc1ccc(O)cc1C(=O)CC[NH3+]</smiles> is an ammonium ion that is the conjugate base of 5-hydroxykynurenamine, arising from selective protonation of the primary alkylamino function; major species at pH 7.3. It is a conjugate acid of 5-hydroxykynurenamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](O[C@@H]([C@@H]2O)CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)C)CO)O[C@@H]5[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]5O)CO)O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>[C@@]12(C([C@H](CC1)C[C@H]2NC(CCN3C(=NC4=C3C=CC=C4)C5CCCCC5)=O)(C)C)C</smiles> is A member of the class of benzimidazoles that is the amide obtained by formal condensation of the carboxy group of 3-(2-cyclohexylbenzimidazol-1-yl)propanoic acid with the amino group of (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine. An inhibitor of teichoic acid biosynthesis. It has the role of teichoic acid biosynthesis inhibitor.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as benzimidazoles, bridged compound.
The molecule <smiles>N1(N=NN(C1=O)C)C=2C(=C(C=CC2)C)COC3=NN(C=C3)C=4C=CC(=CC4)Cl</smiles> is A member of the class of tetrazoles that is 1-methyl-4-phenyltetrazole in which the phenyl group has been substituted at positions 2 and 3 by [1-(p-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl and methyl groups, respectively. A quinone outside inhibitor, it is a fungicide that can be used to control a broad range of diseases, including Septoria leaf blotch in wheat. It has the role of quinone outside inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as tetrazoles, pyrazole pesticide, monochlorobenzenes.
The molecule <smiles>C=1(C(CCC(C1C)O)(C)C)/C=C/C(=C/C=C/C(=C/C([O-])=O)/C)/C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of all-trans-4-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C([C@]1([H])[C@]([H])([C@]([H])([C@]([H])(N2CN=C3C2=NC=NC3(CO)N)O1)O)O)O</smiles> is this compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). It is also related to or classified as N-glycosyl compound .
The molecule <smiles>C1=C(NC(=O)C(=C1[O-])CCC(=O)O)C(=O)O</smiles> is an oxo carboxylic acid anion that is the conjugate base of 5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid. It is a conjugate base of a 5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid.
The molecule <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H](C(O)(C)C)O[C@@]5(OC)CC4)CC3)C)C)C=C6CC7=C(C6=C2)CC(C)(C)OC7(C)C</smiles> is 7-methoxyshearinine P. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1[C@@H](OC=2C=3CC[C@H](OC3C=C(O)C2)C4=CC=C(O)C=C4)C(O)[C@@H](O)[C@H](O)C1</smiles> is Apigeniflavan 5-O-xyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(N)=O)CCC(=O)O</smiles> is A tripeptide composed of two L-glutamic acid and one L-glutamine units joined by peptide linkages. Its functional parent is L-glutamic acid. Its functional parent is L-glutamine. It is also related to or classified as tripeptide .
The molecule <smiles>CC(C)(C)NCC(O)c1cc(O)cc(O)c1</smiles> is A member of the class of phenylethanolamines that is catechol substituted at position 5 by a 2-(tert-butylamino)-1-hydroxyethyl group. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It has the role of sympathomimetic agent. It has the role of hypoglycemic agent. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of anti-asthmatic drug. It has the role of tocolytic agent. It is also related to or classified as phenylethanolamines, resorcinols.
The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala via an amide linkage. It is also related to or classified as N-acetyl-beta-D-glycosaminyl glycopeptide.
The molecule <smiles>[C@@H]([C@@H](N)C)(O)C1=CC(O)=C(C=C1)O</smiles> is A catecholamine in which the 2-aminoethyl group is substituted with a hydroxy group at C-1 and a methyl group at C-2, with configurations 1R,2S. A metabolite of alpha-methyl-L-dopa, it is an alpha2-adrenergic agonist and acts as a topical nasal decongestant and vasoconstrictor, most often used in dentistry. It has the role of alpha-adrenergic agonist. It has the role of vasoconstrictor agent. It has the role of nasal decongestant. It is also related to or classified as catecholamine .
The molecule <smiles>P(OC[C@@H](OC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)COC\C=C(\CC/C=C(\C)/CC\C=C(\CCC=C(C)C)/C)/C)(=O)(OCC[NH3+])[O-]</smiles> is A zwitterion obtained by transfer of a proton from the phosphate to the amino group of a glycerophosphoethanolamine. Positions 1 and 2 of sn-glycero-3-phospho-ethanolamine are substituted by geranylgeranyl groups. It is also related to or classified as glycerophosphoethanolamine zwitterion.
The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCCC(=O)[O-])O)O</smiles> is a DiHETE(1-) that is the conjugate base of 14(R),15(S)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a dihydroxyicosatetraenoate and a long-chain fatty acid anion. It is a conjugate base of a 14(R),15(S)-DiHETE.
The molecule <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CCC(=O)O</smiles> is A tripeptide composed of three L-glutamic acid units joined by peptide linkages. It has the role of metabolite. Its functional parent is L-glutamic acid. It is also related to or classified as tripeptide .
The molecule <smiles>COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1</smiles> is A member of the class of  dihydrochalcones that is the 4'-methyl ether derivative of phloretin. It has the role of plant metabolite. Its functional parent is phloretin. It is also related to or classified as dihydrochalcones.
The molecule <smiles>C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O</smiles> is A derivative of L-tyrosine having a methyl group at the alpha-position and an additional hydroxy group at the 3-position on the phenyl ring. It has the role of alpha-adrenergic agonist. It has the role of antihypertensive agent. It has the role of peripheral nervous system drug. It has the role of hapten. It has the role of sympatholytic agent. It is also related to or classified as L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>Cc1ccccc1[N+]([O-])=O</smiles> is A mononitrotoluene that is toluene carrying a nitro substituent at position 2. It has the role of carcinogenic agent. It has the role of environmental contaminant. It is also related to or classified as mononitrotoluene.
The molecule <smiles>CCCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</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 (3E)-nonenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-nonenoyl-CoA(4-).
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=C2)COC(=O)C</smiles> is Scutellarein 6,4'-dimethyl ether 7-(6''-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCC(=O)O</smiles> is A tripeptide composed of two L-glutamic acid residues and an L-arginine residue joined in sequence. Its functional parent is L-glutamic acid. Its functional parent is L-arginine. It is also related to or classified as tripeptide .
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N</smiles> is a dipeptide composed of L-alanine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-tyrosine.
The molecule <smiles>C1=C(O)C(=CC(C[C@](C(=O)O)(C)N)=C1)OC</smiles> is an L-tyrosine derivative in which the tyrosine skeleton is substituted with a methoxy group at C-3 of the phenyl ring and with a methyl group at the alpha carbon. It can also be regarded as a 3-O-methyl,alpha-methyl derivative of L-dopa. Its functional parent is alpha-methyl-L-dopa. It is also related to or classified as L-tyrosine derivative.
The molecule <smiles>CC1=[N+](C2=CC=CC=C2C3=C1O[C@H](C3)[C@](C)(CC/C=C(\\C)/CCC=C(C)C)O)[O-]</smiles> is an A-type aurichin that is 1,2-dihydrofuro[2,3-c]quinoline 5-oxide which is substituted at position 2 by a (6E)-10-hydroxy-2,6-dimethylundeca-2,6-dien-10-yl group and at position 4 by a methyl group (relative configuration shown). Found in the myxobacterium Stigmatella aurantiaca strain Sg a15. It has a role as a bacterial metabolite and an antibacterial agent. It is an A-type aurachin, a quinoline N-oxide, a tertiary alcohol and a furoquinoline.
The molecule <smiles>C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCCNC(=N)N</smiles> is A tripeptide composed of L-phenylalanine, L-arginine, and L-threonine joined in sequence by peptide linkages. Its functional parent is L-arginine. Its functional parent is L-threonine. Its functional parent is L-phenylalanine. It is also related to or classified as tripeptide .
The molecule <smiles>OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC</smiles> is A N-acylheptadecasphingosine in which the ceramide N-acyl group is specified as octadecanoyl. Its functional parent is C17 sphingosine(1+). It is also related to or classified as N-acylheptadecasphingosine .
The molecule <smiles>CC(=C)[C@H]1C[C@@H](C(C1)(C)C)C2=C(C3=C(C=C2O)OC4=C(C3=O)C=CC(=C4O)O)O</smiles> is a member of the class of xanthones consisting of paxanthonin in which the methoxy group at position 5 is replaced by a hydroxy group. Isolated from the roots of Hypericum roeperianum and leaves of Hypericum styphelioides, it exhibits antioxidant and antifungal activities. It has a role as a metabolite, an antifungal agent and an antioxidant. It is a member of xanthones and a polyphenol. It derives from a paxanthonin.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)CCC3=CC=C(O)C=C3)CO</smiles> is Confusoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (9Z,12Z)-octadecadienoyl respectively. It has the role of mouse metabolite. Its functional parent is linoleic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC3=CNC4=C3C=CC=C4</smiles> is A tripeptide composed of two L-tryptophan and one L-valine residues joined by peptide linkages. Its functional parent is L-valine. Its functional parent is L-tryptophan. It is also related to or classified as tripeptide .
The molecule <smiles>CC(=O)CC(C)(C)O</smiles> is A beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from Achnatherum robustum. It has the role of plant metabolite. It is also related to or classified as beta-hydroxy ketone.
The molecule <smiles>N1C=CC=N1</smiles> is the 1H-tautomer of pyrazole. It is a conjugate acid of pyrazol-1-ide. It is also related to or classified as pyrazole .
The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of sedoheptulose 7-phosphate arising from deprotonation of both OH groups from the phosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C12=C(C(=CC(=C2C(C(=C(O1)C=3C=CC(=C(C3)O)O)O)=O)O)O)CC=4C5=C(C(=CC4O)O)C(C(=C(O5)C=6C=CC(=C(C6)O)O)O)=O</smiles> is 8,8"-methylene-bisquercetin. Its functional parent is quercetin. It is also related to or classified as 7-hydroxyflavonol .
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N</smiles> is a synthetic analogue of vasopressin in which 3-mercaptopropionic acid replaces the cysteine residue at position 1 and D-arginine replaces the residue at position 8. An antidiuretic, it increases urine concentration and decreases urine production, and is used (usually as the trihydrate of the acetic acid salt) to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function. It has a role as a vasopressin receptor agonist, a renal agent and a diagnostic agent.
The molecule <smiles>Nc1nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(nc2c(=O)[nH]1)[N+]([O-])=O</smiles> is guanosine substituted at the purine 8-position by a nitro group. It is also related to or classified as nitroguanosine.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(OC5OC(C(O)C(O)C5O)C(O)=O)=O</smiles> is 6-({3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1</smiles> is pyridalyl. It is also related to or classified as dichlorobenzene . It is also related to or classified as organochlorine insecticide, organofluorine insecticide.
The molecule <smiles>c1ccc-2c(c1)-c1cccc3cccc-2c13</smiles> is an ortho- and peri-fused polycyclic arene consisting of a naphthalene and benzene unit connected by a five-membered ring. It is also related to or classified as ortho- and peri-fused polycyclic arene.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H]([C@H](O)CC2)C)C)C(=CCOC(=O)C)C</smiles> is Carneic acid N. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>N1(C(O[C@@H]([C@@H]1C)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=O)C(=O)CCC=3C4=C(C=NC3)C=CC=C4</smiles> is A member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-yl)propanoyl, methyl and 3,5-bis(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has the role of teichoic acid biosynthesis inhibitor. Its functional parent is oxazolidin-2-one.   It is also related to or classified as dicarboximide . It is also related to or classified as carbamate ester, isoquinolines, oxazolidinone, (trifluoromethyl)benzenes.
The molecule <smiles>COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1</smiles> is quinacrine mustard. Its functional parent is quinacrine. It is also related to or classified as nitrogen mustard, aminoacridines.
The molecule <smiles>C[C@@H](C[NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transder of a proton from the carboxy to the amino group of (S)-3-aminoisobutyric acid; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O</smiles> is a UDP-N-acetyl-D-galactosamine 4,6-bissulfate in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate(4-).
The molecule <smiles>C1(CCCCC1)[C@](C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O</smiles> is A 4-(diethylamino)but-2-yn-1-ol yhat has S configuration. In contrast to the (R)- enantiomer, esoxybutynin exhibits essentially no anticholinergic activity. It has the role of local anaesthetic. It has the role of calcium channel blocker. It has the role of muscarinic antagonist. It is also related to or classified as 4-(diethylamino)but-2-yn-1-ol .
The molecule <smiles>OC1CC(N=C1)C(O)=O</smiles> is 1-pyrroline-3-hydroxy-5-carboxylic acid. It is a conjugate acid of 1-pyrroline-3-hydroxy-5-carboxylate. It is also related to or classified as 1-pyrrolinecarboxylic acid.
The molecule <smiles>C([C@](CC1=CC=CC=C1)(N)C)(=O)O</smiles> is an L-phenylalanine derivative that consists of L-phenylalanine bearing an additional methyl substituent at position 2. It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7CO)N8C=CC(=NC8=O)N)N9C=NC1=C9N=C(NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)O</smiles> is a single-stranded DNA oligonucleotide consisting of four deoxyguanosine, two deoxycytidine and eleven thymidine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-T-G-C-T-G-T-T-T-T-T-T-T-T-T-G. It has a role as an epitope.
The molecule <smiles>O(C1=CC=C(CCN(C)C(=O)/C=C/C2=CC=CC=C2)C=C1)C</smiles> is (E)-Herclavine. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C1(CCCCC1)[C@@](C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O</smiles> is A 4-(diethylamino)but-2-yn-1-ol that has R configuration. It is responsible for virtually all of the antimuscarinic activity of (racemic) oxybutynin. It has the role of local anaesthetic. It has the role of calcium channel blocker. It has the role of cholinergic antagonist. It is also related to or classified as 4-(diethylamino)but-2-yn-1-ol .
The molecule <smiles>C=CC#N</smiles> is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an ethenyl group. It has a role as a carcinogenic agent, an antifungal agent, a fungal metabolite, a polar aprotic solvent and a mutagen. It is an aliphatic nitrile and a volatile organic compound.
The molecule <smiles>O([C@@H]1[C@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C[C@](O)(C[C@H]1O)C(=O)O)C(=O)/C=C/C3=CC(O)=C(O)C=C3</smiles> is 4,5-di-O-caffeoylquinic acid. It is a conjugate acid of 4,5-di-O-caffeoyl quinate. It is also related to or classified as quinic acid.
The molecule <smiles>CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C</smiles> is a member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 5. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor.
The molecule <smiles>C1(CCCCC1)C(C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of cyclohexyl(hydroxy)phenylacetic acid with the hydroxy group of 4-(diethylamino)but-2-yn-1-ol. It is also related to or classified as tertiary alcohol . It is also related to or classified as carboxylic ester .  It is also related to or classified as acetylenic compound . It is also related to or classified as tertiary amino compound.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(N)[C@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO</smiles> is Isorhamnetin 7-alpha-D-Glucosamine. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])OS([O-])(=O)=O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])C)O)[H])C</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of taurocholic acid 7-sulfate; major species at pH 7.3. Its functional parent is taurocholate. It is also related to or classified as steroid sulfate oxoanion.