mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC=C4</smiles> is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the amino group of 2-aminonaphthalene. It has a role as a chromogenic compound. It is a N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide and a L-phenylalanine derivative. It is an enantiomer of a N-benzoyl-D-phenylalanine 2-naphthylamide.
The molecule <smiles>C1[C@@H]2[C@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)(C)CN(C1CCS(=O)(=O)C1)C(=O)CCl</smiles> is A sulfone that is thiolane substituted by two oxo groups at position 1 and by a (chloroacetyl)(2,2-dimethylpropyl)amino group at position 3. It is a covalent inhibitor of Pin1 (Ki = 17 nM) that inhibits Myc-driven tumors in vivo. It has the role of antineoplastic agent. It has the role of EC 5.2.* (cis-trans-isomerase) inhibitor. It is also related to or classified as tertiary carboxamide . It is also related to or classified as sulfone . It is also related to or classified as organochlorine compound . It is also related to or classified as tetrahydrothiophenes.
The molecule <smiles>CCC1=CN=C(S1)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO</smiles> is (2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
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-41915. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Clc1ccccc1</smiles> is the simplest member of the class of monochlorobenzenes, that is benzene in which a single hydrogen has been substituted by a chlorine. It has the role of solvent. It is also related to or classified as monochlorobenzenes.
The molecule <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)O)CC4=C)O)[H])(C)CC[C@@H]1O)[H])(C)C(=O)O</smiles> is A C20-gibberellin, initially identified in Lupinus luteus, that is gibberellin A12 in which extra hydroxy substituents are present at the 2beta- and 7alpha-positions. It has the role of plant metabolite. Its functional parent is gibberellin A12. It is also related to or classified as C20-gibberellin, dicarboxylic acid.
The molecule <smiles>C[C@@H]([C@H]1C(=O)N=C(O1)N)C2=CNC3=CC=CC=C32</smiles> is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by amino and [(1R)-1-(1H-indol-3-yl)ethyl] groups, respectively. It has a role as a bacterial metabolite. It is a member of indoles, a member of 1,3-oxazoles and a primary amino compound. It is a conjugate base of a N-demethylindolmycin(1+).
The molecule <smiles>[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(=O)OC(C)OC(=O)OC(C)C</smiles> is the 1-[(isopropoxycarbonyl)oxy]ethyl (proxetil) ester prodrug of cefpodoxime. After swallowing, hydrolysis of the ester group occurs in the intestinal epithelium, to release active cefpodoxime in the bloodstream. It is used to treat acute otitis media, pharyngitis, and sinusitis. It has the role of antibacterial drug. It has the role of prodrug. Its functional parent is cefpodoxime. Its functional parent is 4-{((R)-2-Carboxy-3-methoxymethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-en-7-ylcarbamoyl)-[(Z)-methoxyimino]-methyl}-thiazol-2-yl-ammonium. It is also related to or classified as cephalosporin . It is also related to or classified as carboxylic ester . It is also related to or classified as carboxylic acid .
The molecule <smiles>[Be]</smiles> is alkaline earth metal atom with atomic number 4. It has a role as a carcinogenic agent, an adjuvant and an epitope. It is an alkaline earth metal atom and a metal allergen.
The molecule <smiles>S1SS[C@]23N([C@@H]4[C@@H](OC(=O)C(C(O)C(CC)C)C)C=COC=C4C2)C([C@@]5(S1)N([C@@H]6C(OC(=O)C(C(O)C(CC)C)C)C=COC=C6C5)C3=O)=O</smiles> is SCH-64877. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>S(=O)(=O)(NC1CCC(CC1)C(=O)NC2=NC=C(C=C2)C(F)(F)F)C(C)(C)C</smiles> is Velneperit. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose comprising two galactose units joined via an beta-(1->4) linkage. It is also related to or classified as glycosylgalactose.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)CO</smiles> is 1-O-Feruloylglucose. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@H]5C[C@@]4([C@H]3C(=O)O)C[C@@]5(C)O)[H])(OC1=O)CCC2)[H])C</smiles> is A C19-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A1 in the absence of the beta-OH at C-9 and the alpha-OH at C-7, the substitution of the methylene group at C-8 by a beta-Me and the presence of an alpha-OH also at C-8 (all gibbane skeletal numberings). It has the role of plant metabolite.  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>CCCCCSCC(=O)O</smiles> is a C7 sulfur-containing carboxylic acid. It is a sulfur-containing carboxylic acid and a carboxylic acid. It derives from an octanoic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1C[NH+]([C@@H]2CC3=C(NC4=CC=CC(=C34)[C@H]2[C@H]1OC(=O)C)C(C)(C)C=C)C</smiles> is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine C; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine C.
The molecule <smiles>O=C1OC=C2[C@H](O)[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CCC4)C)C)=O</smiles> is Oidiolactone L. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1N2[C@@H](C=C(C)C)[C@]3(C(=O)NC4=C3C=CC(=C4)OC)C[C@H]2C(=O)N5[C@H]1CCC5</smiles> is Spirotryprostatin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CC3)OC[C@H]1C)C)OC)C</smiles> is N-[(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]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@@H](C[C@H](O)C(O)=O)[C@H](O)CO</smiles> is A hexonic acid that is 6-hydroxyhexanoic acid carrying a hydroxy group at positions 2S, 4S and 5R. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as hexonic acid.
The molecule <smiles>Cln1c(=O)n(Cl)c(=O)n(Cl)c1=O</smiles> is 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione. It is also related to or classified as organochlorine compound . It is also related to or classified as 1,3,5-triazinanes.
The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)O)[H])(OC1=O)C=C[C@@H]2O)[H])C</smiles> is A C19-gibberellin differing from gibberellin A3 in the presence of a beta-OH at C-9 (gibbane numbering) (C-15 gibberellin numbering).  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>C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl</smiles> is an aromatic ether, a member of chlorobenzenes and a C-nitro compound. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glucotriose consisting of two alpha-D-glucose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->6) linkages. It has the role of epitope. It is also related to or classified as glucotriose.
The molecule <smiles>CCCCC(C(=O)[O-])O</smiles> is a hydroxy fatty acid anion which is obtained by deprotonation of the carboxy group of 2-hydroxyhexanoic acid. It has a role as an animal metabolite. It is a 2-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2-hydroxyhexanoic acid.
The molecule <smiles>CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C</smiles> is a member of the class of pyrimidines that is pyrimidine carrying an isopropyl group at position 2, a methyl group at position 6 and a (diethoxyphosphorothioyl)oxy group at position 4. It has a role as an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor, a nematicide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a xenobiotic and an environmental contaminant. It is an organic thiophosphate and a member of pyrimidines. It derives from a 2-isopropyl-6-methylpyrimidin-4-ol.
The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.C(CN1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3</smiles> is the citrate salt of pacritinib. It has the role of antineoplastic agent. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as citrate salt.
The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)[C@@H](C5=C)O)O)[H])(OC1=O)CC[C@@H]2O)[H])C</smiles> is A C19-gibberellin, initially identified in Helianthus annuus. It differs from gibberellin A1 in the presence of a beta-OH at C-9 (gibbane numbering). It has the role of plant metabolite.  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>C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt having 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzene-1-sulfonate as the counterion. Used as a plasma stain in Masson's trichrome. It has a role as a histological dye. It contains a Biebrich scarlet(2-).
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)OC)O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/[O-])C</smiles> is an organic anion resulting from the deprotonation of the enol moiety of nocamycin I. The major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a nocamycin I.
The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)CC(=O)C(O)=O</smiles> is the D-threo-isomer of a ketoaldonic acid compound. It is a conjugate acid of 3,7-dideoxy-D-threo-hepto-2,6-diuolosonate. It is also related to or classified as ketoaldonic acid.
The molecule <smiles>O.O.O.O.O.[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC(C)(C)C(O)=O)\c1csc(N)n1)C([O-])=O</smiles> is A hydrate that is the pentahydrate of ceftazidime, a cephalosporin having 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino and 3-pyridinium-1-ylmethyl side-groups. It is also related to or classified as hydrate.
The molecule <smiles>O(C1=C(C(=CC(=C1C)O)CO)COC)C</smiles> is Maristachone B. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O[C@H]1CC[NH2+][C@@H]1C([O-])=O</smiles> is zwitterionic form of trans-3-hydroxy-L-proline resulting from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[H][C@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC</smiles> is prostane.  It is also related to or classified as 1-heptyl-2-octylcyclopentane . It is also related to or classified as natural product fundamental parent.
The molecule <smiles>[O-][N+](=O)C1=CNC(Cl)=C1Cl</smiles> is A member of the class of pyrroles that is 1H-pyrrole which is substituted by chloro groups at positions 2 and 3 and by a nitro group  position 4. It is the simplest member of the pyrrolomycins, a family of natural products found in several species of the Streptomyces genus. The compound is active against Gram-positive and Gram-negative bacteria and some genera of fungi. It has the role of antibacterial agent. It has the role of bacterial metabolite.   It is also related to or classified as organochlorine compound . It is also related to or classified as pyrroles, C-nitro compound, antibiotic antifungal agent.
The molecule <smiles>CCCCCCCCCCC[C@@H](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)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxytetradecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxytetradecanoyl-CoA.
The molecule <smiles>C=C[C@H]([C@H]1[C@@H](O1)/C=C/[C@H]2[C@@H](O2)[C@@H](CO)O)O</smiles> is a polyketide that is depudecin with a methyl hydrogen substituted with a hydroxy group. It has a role as a metabolite. It is a polyketide and an epoxide. It derives from a depudecin.
The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=C(O)C=CC=C4)N(C3=O)C)C)=CC=C1</smiles> is O-thaxtomin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1C=2C(N(C=3C1=CC=CC3)C)=CC=CC2</smiles> is 10-Methyl-9(10H)-acridone. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CCCC(=O)Nc1ccc(cc1)\C=C\c1ccccc1</smiles> is A dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxyl groups of glutaric acid with the amino group of 4-aminostilbene. It has the role of epitope. Its functional parent is glutaric acid. It is also related to or classified as monocarboxylic acid, dicarboxylic acid monoamide.
The molecule <smiles>O1C(C1)(C2=C(OC(=O)C(C)C)C=C(C=C2)C)COC(=O)C(C)C</smiles> is Bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O</smiles> is a hydroxyisoflavanone that is the 2,3-dihydro derivative of biochanin A. It has a role as an antifungal agent and a metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from a biochanin A. It is a conjugate acid of a 2,3-dihydrobiochanin A(1-).
The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-]</smiles> is an unsymmetrical C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a quaternary ammonium salt. It contains a Yo-Pro-1(2+).
The molecule <smiles>Oc1ccc(cc1\N=N\c1c(O)c2ccc(Nc3ncnc(Nc4ccc5c(O)c(\N=N\c6cc(ccc6O)S(O)(=O)=O)c(cc5c4S(O)(=O)=O)S(O)(=O)=O)n3)c(c2cc1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O</smiles> is A bis(azo) compound that consists of a 1,3,5-triazine core having two (5-hydroxy-1,3-disulfo-2naphthyl)amino groups at positions 2 and 6, each of which is further substituted with a 2-hydroxy-5-sulfophenylazo group. It is also related to or classified as azobenzenes . It is also related to or classified as naphthalenesulfonic acid, diamino-1,3,5-triazine, bis(azo) compound.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C</smiles> is alpha-zeacarotene. It is also related to or classified as carotenoid  epsilon-end derivative . It is also related to or classified as cyclic carotene.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 3. It has the role of plant metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexacosanol.
The molecule <smiles>[H][C@]12CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1cc(OC)c(O)c(OC)c1</smiles> is the (7alpha,7'alpha,8alpha,8'alpha)-stereoisomer of syringaresinol. It has the role of antineoplastic agent. It is also related to or classified as syringaresinol .
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)OC2=CC=3OC(=O)C=C(C3C=C2)C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> is 4-Methylumbelliferyl beta-D-cellobioside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC2=O)(C)O</smiles> is a pyrrolizine alkaloid that is seneciphylline in which the exocyclic double bond has been converted to the corresponding epoxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a spiro-epoxide, a tertiary alcohol and a tertiary amino compound. It derives from a seneciphylline.
The molecule <smiles>C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CN=CN3</smiles> is a homodetic cyclic peptide resulting from the formal condensation of both the amino and acid groups of L-histidine with the acid and amino groups of L-proline. It is a metabolite of thyrotropin-releasing hormone (TRH). It has a role as a human blood serum metabolite, a dopamine uptake inhibitor and an anti-inflammatory agent. It is a homodetic cyclic peptide, a dipeptide, a pyrrolopyrazine and a member of imidazoles. It derives from a L-histidine and a L-proline.
The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O</smiles> is 1-[2-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]12OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]([H])(C(COC(C)=O)=C1)[C@]23[H]</smiles> is A iridoid monoterpenoid glycoside isolated from Galium verum. It has the role of metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as iridoid monoterpenoid, monosaccharide derivative.
The molecule <smiles>CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC</smiles> is a member of quinolines, a carbamate ester and a member of (trifluoromethyl)benzenes. It has a role as an anticholesteremic drug and a CETP inhibitor.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)F</smiles> is a 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2. It is a fluorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-fluorobenzoate.
The molecule <smiles>O(C(C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(=O)N)C(=O)C</smiles> is 2-(acetyloxy)-3-amino-1-[1,2-di(acetyloxy)ethyl]-3-oxopropyl acetate. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C(CCCCC[C@H]1[C@H](C(CC1)=O)C/C=C\CC)(O)=O</smiles> is A carbocyclic fatty acid that is hexanoic acid substituted at position 6 by a 3-oxo-2-{(Z)-pent-2-en-1-yl}cyclopentyl group. Its functional parent is hexanoic acid. It is a conjugate acid of (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoate. It is also related to or classified as monounsaturated fatty acid, carbocyclic fatty acid, cyclopentanones, oxo fatty acid.
The molecule <smiles>ClC(Cl)=CC#CCCC(C(=O)OC)C(NC(=O)C)CCCC#CCC(Cl)Cl</smiles> is Taveuniamide D. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O[C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@](CC3)(C(N5C=6C(N=C5)=CC=CC6)=CC4)C)[H])(CC2)[H])[H])(CC1)C</smiles> is Galeterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC=NO</smiles> is an aldoxime resulting from the formal condensation of the aldehyde moiety of indol-3-ylacetaldehyde with hydroxylamine. It is a member of indoles and an aldoxime.
The molecule <smiles>C1=CC=C(C=C1)C(=O)N</smiles> is an aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides.
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)CCCC=CCC=CCC=CCC</smiles> is (3S,7Z,10Z,13Z)-3-hydroxyhexadecatrienoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)S)O)OP(=O)(O)O</smiles> is an organic heterotricyclic compound consisting of a pyran ring fused to a pteridine ring system. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound and an oxacycle.
The molecule <smiles>O=C1C2(OC(=O)C(C2CC3C1COC(C3)CCC(C)C)C(=O)CCCCCCCCCCC)C</smiles> is Hordeumflavin B. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>C1=CC(=C(C=C1[C@@H]2[C@H](CC3=C(C=C(C=C3O2)O)O)OS(O)(=O)=O)O)OC</smiles> is 4'-methylcatechin 3-sulfate. Its functional parent is catechin. It is also related to or classified as hydroxyflavan.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC/C=C/C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-hex-4-enoic acid. Its functional parent is trans-hex-4-enoic acid. It is a conjugate acid of (E)-hex-4-enoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>O.[Ca++].CC([O-])=O.CC([O-])=O</smiles> is the monohydrate of calcium acetate. It has the role of chelator. It is also related to or classified as hydrate.