mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@H]([C@@H](CC)C)C([O-])=O</smiles> is A 2-hydroxy-3-methylpentanoate in which the stereocentres at positions 2 and 3 both have R-configuration. It is also related to or classified as 2-hydroxy-3-methylpentanoate . It is also related to or classified as (2R)-2-hydroxy fatty acid anion .
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC(=CC=C3)OC)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(3-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC</smiles> is a monomethoxyflavone that is sideroxylin in which the methyl group at position 8 is replaced by a hydrogen. It has been found in Hydrastis canadensis and Eucalyptus species. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a sideroxylin.
The molecule <smiles>C(CCN)C[C@@H](C(=O)[O-])N</smiles> is an optically active form of lysinate having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinate and a L-alpha-amino acid anion. It is a conjugate base of a L-lysine. It is an enantiomer of a D-lysinate.
The molecule <smiles>O1[C@H](O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)[C@H]1CO</smiles> is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-D-galactopyranose in which the acetamidoglucosyl group has been glycosylated at positions 3 and 4 by beta-D-galactosyl and alpha-L-fucosyl groups, respectively.  It is also related to or classified as oligosaccharide . It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is a glucotetraose consisting of an alpha-D-glucopyranosyl group, two beta-D-glucopyranosyl groups, and a further alpha-D-glucopyranosyl group joined in sequence by three (1->3) glycosidic bonds. It is an oligosaccharide and a glucotetraose.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodocosanoic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is 3-oxodocosanoic acid. It is a conjugate acid of 3-oxodocosanoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](CC3)CC(C)O)=O</smiles> is A natural pigment produced by fungi, major tautomer defined by heteronuclear multiple bond correlation (HMBC). Its functional parent is 1,4-naphthoquinone. It is also related to or classified as 1,4-naphthoquinones.
The molecule <smiles>CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC</smiles> is a member of the class of piperidines that is the 4-acetyl-2-methoxyphenyl ether of 3-(piperidin-1-yl)propan-1-ol which is substituted at position 4 of the piperidine ring by a 6-fluoro-1,2-benzoxazol-3-yl group. A member of the group of second generation antipsychotics (also known as an atypical antipsychotics), it is used for the treatment of schizophrenia. It has a role as a serotonergic antagonist, a dopaminergic antagonist and a second generation antipsychotic. It is a monoamine, an organofluorine compound, a tertiary amino compound, a methyl ketone, a member of 1,2-benzoxazoles, a member of piperidines, an aromatic ether and an aromatic ketone.
The molecule <smiles>CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CC)CC)CC)CC)C(C3=O)(CC)CC)CC.[Pt+2]</smiles> is a platinum(II) porphyrin compound having a 2-keto group and eight ethyl substituents in the 3-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions. It has a role as a fluorochrome.
The molecule <smiles>[203Tl]</smiles> is the stable isotope of thallium with relative atomic mass 202.9723. The least abundant (29.524 atom percent) isotope of naturally occurring thallium. It is also related to or classified as thallium atom .
The molecule <smiles>CC(C)CCC/C(=C/CC/C(=C/CC/C(=C\\CCC(C)CCO)/C)/C)/C</smiles> is any one of a group of polyprenols made up of varying numbers of cis-linked isoprene units, terminating in an alpha-saturated isoprenoid group containing an alcohol functional group. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It is an isoprenoid and a polyprenol.
The molecule <smiles>CC(=O)NC(CC1=CN=CN1)C(=O)O</smiles> is a histidine derivative that is histidine in which one of the hydrogens of the alpha-amino group is substituted by an acetyl group. It is a histidine derivative and a N-acetyl-amino acid.
The molecule <smiles>C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate having 6-carboxyuracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an orotidine 5'-phosphate(3-).
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@H](C)CO</smiles> is (8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C(=C1)C[C@@H](C(=O)O)N)O</smiles> is a 2-hydroxyphenylalanine that has L-configuration. It has a role as a human metabolite. It is an enantiomer of a D-o-tyrosine.
The molecule <smiles>C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](C[C@@H]3O)CC(C)O)=O</smiles> is A natural pigment produced by fungi, major tautomer defined by heteronuclear multiple bond correlation (HMBC). Its functional parent is 1,4-naphthoquinone. It is also related to or classified as 1,4-naphthoquinones.
The molecule <smiles>C1CC(CCC1C2=CC=CC=C2)N3CCN(CC3)C(=O)C4=CC=C(C=C4)F</smiles> is (4-fluorophenyl)-[4-(4-phenylcyclohexyl)-1-piperazinyl]methanone. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d38:1). It derives from an icosanoic acid.
The molecule <smiles>N1C(N=C2C(C1=O)=NC=C(N2CCCCO)C)=O</smiles> is A pteridine that is lumazine substituted with a 4-hydroxybutyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is lumazine. It is also related to or classified as pteridines.
The molecule <smiles>C[C@@H]1[C@H](C[C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a nucleotide-sugar oxoanion that is the dianion of CDP-3,6-dideoxy-D-glucose, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-D-glucose.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CSSC[C@@H](C(=O)NC3=CC4=CC=CC=C4C=C3)N)N</smiles> is an L-cysteine derivative that is the amide obtained by formal condensation of the carboxy groups of L-cystine with the amino groups from two molecules of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, a L-cysteine derivative, an amino acid amide, an organic disulfide and a dicarboxylic acid diamide. It derives from a L-cystine.
The molecule <smiles>CCCCC/C=C\\C[C@]1(C=C(C(=O)[C@@H]1[C@H]([C@@H]([C@H](CCCC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)Cl)OC(=O)C</smiles> is a clavulone that is a chlorinated prostanoid isolated from marine corals. It is a clavulone, a methyl ester, an acetate ester and an alpha-chloroketone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a linear pentasaccharide consisting of two galactosyl residues, an N-acetylglucosaminyl residue, a further galactosyl residue and a glucosyl residue (at the reducing end), linked in sequence as shown.
The molecule <smiles>C1=CC=CC(C(N)=[NH2+])=C1</smiles> is A carboxamidinium ion obtained by protonation of  the amidino group of benzamidine. Major species at pH 7.3. It is a conjugate acid of benzamidine. It is also related to or classified as carboxamidinium ion.
The molecule <smiles>C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](CC3)CC(C)=O)=O</smiles> is A natural pigment produced by fungi, major tautomer defined by heteronuclear multiple bond correlation (HMBC). Its functional parent is 1,4-naphthoquinone. It is also related to or classified as 1,4-naphthoquinones.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)[C@H](CO)N)O)O)N</smiles> is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-serine. It is a purine ribonucleoside 5'-monophosphate and a L-serine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-seryl-AMP(1-).
The molecule <smiles>C1CC2=CC=CC=C2C(C3=CC=CC=C31)NCCCCCCC(=O)O</smiles> is a carbocyclic fatty acid that is 5-aminoheptanoic acid in which one of the hydrogens attached to the nitrogen is replaced by a 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl group. A tricyclic antidepressant, it was never approved in the US and was withdrawn from the French market in 1999 due to concerns over abuse, dependence and severe acne. It has a role as a dopamine uptake inhibitor and an antidepressant. It is a carbocyclic fatty acid, a secondary amino compound, an amino acid and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC=C(C=C1)C2C(OC3=C(C2=O)C=CC(=C3)O)O</smiles> is a hydroxyisoflavanone that is isoflavanone bearing hydroxy groups at the 2 and 7 positions, and a methoxy group at the 4' position. It is a lactol, a hydroxyisoflavanone and a methoxyisoflavanone.
The molecule <smiles>C1=CC=C2C(=C1)C(=C(S2)/C=C\\C(=O)C(=O)O)[O-]</smiles> is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate in which the acyclic double bond has Z-geometry. It is a conjugate base of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid.
The molecule <smiles>CC(=O)N(CCCC[C@@H](C(=O)[O-])[NH3+])O</smiles> is zwitterionic form of N(6)-acetyl-N(6)-hydroxy-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a N(6)-acetyl-N(6)-hydroxy-L-lysine.
The molecule <smiles>[H]C(=O)Nc1cc(ccc1O)[C@@H](O)CN[C@H](C)Cc1ccc(OC)cc1</smiles> is an N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have R configuration. The active enantiomer of formoterol, it is administered by inhalation (generally as the tartrate salt) as a direct-acting sympathomimetic and  bronchodilator for the treatment of chronic obstructive pulmonary disease (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema). It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It has the role of anti-asthmatic drug. It is also related to or classified as N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide .
The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)C)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A branched trisaccharide that is 2-acetamido-beta-D-quinovose (= 2-acetamido-2,6-dideoxy-beta-D-glucopyranose) which has been glycosylated at positions 3 and 4 by beta-D-galactopyranosyl and alpha-L-fucopyranosyl (= 6-deoxy-alpha-L-galactopyranosyl) groups, respectively. It is also related to or classified as glycoside .
The molecule <smiles>CCC(C)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O</smiles> is a teicoplanin A2 that has 8-methyldecanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
The molecule <smiles>C=12C(C3=C(C(C1C(=C(C=C2O)OC)O)=O)O[C@H](C[C@@H]3O)CC(C)=O)=O</smiles> is A natural pigment produced by fungi, major tautomer defined by heteronuclear multiple bond correlation (HMBC). Its functional parent is 1,4-naphthoquinone. It is also related to or classified as 1,4-naphthoquinones.
The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]</smiles> is a trinitrotoluene having the nitro groups at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene.
The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)[NH3+])O</smiles> is an anthracycline cation that is the conjugate acid of doxorubicin, arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a doxorubicin.
The molecule <smiles>Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccc(cc23)N=C=S)c1</smiles> is the 6-isomer of fluorescein isothiocyanate. It is also related to or classified as fluorescein isothiocyanate.
The molecule <smiles>C[C@H]1/C=C/C=C/2\\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)NC(=O)C)OC)OC)\\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O</smiles> is an avermectin analogue that is eprinomectin B1a in which the butan-2-yl substituent of the spiroketal moiety is replaced by an isopropyl group. It is an avermectin analogue, a member of acetamides, a semisynthetic derivative, an organic heteropentacyclic compound, a spiroketal and a disaccharide derivative.
The molecule <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO</smiles> is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CCCCCCCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O</smiles> is a hydroxypiperidine that is deoxynojirimycin (duvoglustat) in which the amino hydrogen is replaced by a nonyl group. It has a role as an EC 3.2.1.45 (glucosylceramidase) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an antiviral agent. It is a hydroxypiperidine and a tertiary amino compound. It derives from a duvoglustat.
The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)/CO</smiles> is a organophosphate oxoanion that is ADP(3-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major structure at pH 7.3. It derives from an ADP(3-). It is a conjugate base of a 9-ribosyl-trans-zeatin 5'-diphosphate.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@H](O)[C@H](O[C@@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose composed of three beta-D-glucose units joined by two (1->3)-linkages. It is also related to or classified as glucotriose.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a docosahexaenoate and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>CCCCC/C=C\\CC(=O)/C=C/C=C/C=C/[C@H](CCCC(=O)[O-])O</smiles> is a leukotriene anion that is the conjugate base of 12-oxo-6-trans-leukotriene B4, obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. It is a leukotriene anion, a hydroxy polyunsaturated fatty acid anion, a long-chain fatty acid anion and an oxo fatty acid anion. It derives from a 6-trans-leukotriene B4(1-). It is a conjugate base of a 12-oxo-6-trans-leukotriene B4.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)OC(=O)C)O)O</smiles> is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-alpha-L-talosyl residue. It is a disaccharide derivative and a glycoside.
The molecule <smiles>CN1N=CC=C1C(=O)NC1=CC=C(C=C1C)N=NC1=C(C)C=CC=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 1-methyl-1H-pyrazole-5-carboxylic acid with the amino group of 2-methyl-4-[(2-methylphenyl)diazenyl]aniline. It is a potent aryl hydrocarbon receptor (AhR) antagonist (IC50 = 30 nM). It has the role of aryl hydrocarbon receptor antagonist. Its functional parent is 1-methyl-pyrazole-5-carboxylic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazoles, toluenes, monoazo compound, aromatic amide.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO</smiles> is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Oc1cc(C([O-])=O)c(O)c2ccccc12</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-2-naphthoic acid. It has the role of Escherichia coli metabolite. Its functional parent is 2-naphthoate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)OP(=O)(O)OCCCN)CO)CO)O)O</smiles> is an amino sugar phosphate that is 4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(2-).
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O</smiles> is a member of the class of flavonols that is kaempferol which is substituted at position 8 by a 3-methylbut-2-en-1-yl group and in which the hydroxy groups at positions 3, 4', and 7 have been converted to the corresponding 6-deoxy-alpha-L-mannopyranoside, methyl ether, and beta-D-glucopyranoside, respectively. A phoshphodiesterase-5 inhibitor, it is obtained from several species of plants in the genus Epimedium and is thought to be the main active ingredient of the Chinese herbal medicine Herba Epimedii (yinyanghuo). It has a role as a bone density conservation agent, a phytoestrogen, an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor and an antioxidant. It is a glycosyloxyflavone and a member of flavonols.
The molecule <smiles>C(C(CC([O-])=O)OC(C(C(=O)[O-])C)=O)[N+](C)(C)C</smiles> is A dicarboxylic acid monoanion that is the conjugate base of O-methylmalonylcarnitine; major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>ClC1=C(Cl)C(C(Cl)=C1Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl</smiles> is perchlorofulvalene. It is also related to or classified as chlorocarbon . It is also related to or classified as fulvalenes .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (6R)-6-hydroxyheptanoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has also been found in Pristionchus pacificus and the sour paste nematode Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (6R)-6-hydroxyheptanoic acid. It is a conjugate acid of an ascr#1(1-).
The molecule <smiles>CC(C)CNC1=C2C(=NC(=N1)N)N(C=N2)[C@@H]3C[C@@H](C=C3)CO</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an isobutylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
The molecule <smiles>[H]C(=C([H])C1=CC=C(OC)C(OC)=C1)C(=O)C([H])=C(O)C([H])=C([H])C2=CC=C(OC)C(OC)=C2</smiles> is dimethylcurcumin. It has the role of androgen antagonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC[C@@]12C=CC[NH+]3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)O)C</smiles> is the conjugate acid of 11-O-demethyl-17-O-deacetylvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of an 11-O-demethyl-17-O-deacetylvindoline.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>C(=[NH2+])(NCCC[C@@H](C(=O)N1[C@H](C(N2[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C([O-])=O)CC=4C=CC=CC4)CCC3)CO)=O)CC=5C=CC=CC5)=O)CCC2)=O)CCC1)[NH3+])N</smiles> is A peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [des-Arg(9)]-bradykinin; major species at pH 7.3. It has the role of bradykinin receptor B2 agonist. It is a conjugate acid of [des-Arg(9)]-bradykinin. It is also related to or classified as peptide cation.