mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(=O)(OC(CCCCCCCC(=O)[O-])CCCCCCCCC)CCCCCCCC/C=C\CCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 9-[(10Z)-heptadecenoyloxy]-octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3OC</smiles> is N-[(4S,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC=C(C=C1)NC(=S)NNC2=C3C=CC=CC3=NC2=O</smiles> is 1-(4-methoxyphenyl)-3-[(2-oxo-3-indolyl)amino]thiourea. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br.Cl.Cl</smiles> is a hydrochloride salt prepared from N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide and two equivalents of hydrogen chloride. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It contains a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+).
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a flavone C-glycoside that is fisetin substituted by a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone, a 3'-hydroxyflavonoid and a 7-hydroxyflavonol. It derives from a fisetin.
The molecule <smiles>[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(CC([O-])=O)=C(CCC([O-])=O)C(C3)=[N+]41)=C(CCC([O-])=O)[C@]6(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C</smiles> is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-6B. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>C=12C(=C(C=3O[C@]4(C(C3C1C(/C(/C(=C2O)NC(C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](C=CO4)OC)C)OC(C)=O)C)O)C)O)C)C)=O)=C/N(N5CCN(CC5)C)O)=O)=O)C)C)O</smiles> is A member of the class of rifamycins that is obtained by formal N-hydroxylation at position 2' of rifampicin. It has the role of bacterial xenobiotic metabolite. Its functional parent is rifampicin. It is a conjugate acid of 2'-hydroxyrifampicin(1-). It is also related to or classified as rifamycins.
The molecule <smiles>CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OC(O2)(C)C</smiles> is a cyclic ketal that is the 16alpha,17alpha-acetonide derivative of algestone. It has a role as an anti-inflammatory drug. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a cyclic ketal. It derives from an algestone.
The molecule <smiles>CCCCCCCCCC(C)CI</smiles> is an iodoalkane that is undecane substituted by an iodo group at position 1 and a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO</smiles> is N-[(2S,3S)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-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>C1=CC=C(C=C1)SC2=CC=C(C=C2)CO[C@@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-]</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-fenticonazole and nitric acid. It contains a (R)-fenticonazole(1+). It is an enantiomer of a (S)-fenticonazole nitrate.
The molecule <smiles>C=1C=CC=C(C1OS([O-])(=O)=O)O</smiles> is an organosulfonate oxoanion that is the conjugate base of pyrocatechol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has the role of xenobiotic. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O)O)O</smiles> is a tetrasaccharide comprising three alpha-D-mannose residues, all linked (1->2), with a beta-D-galactose residue also linked (1->4) to the reducing-end mannose residue. A Leishmania lipophosphoglycan capping tetrasaccharide.
The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)O</smiles> is A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as linoleoyl. Its functional parent is linoleic acid. It is a conjugate acid of 1-linoleoyl-sn-glycero-3-phospho-D-myo-inositol(1-). It is also related to or classified as 1-acyl-sn-glycero-3-phospho-D-myo-inositol .
The molecule <smiles>CCCCCC(=O)OCC(C)C</smiles> is a hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol. It has a role as a metabolite. It derives from an isobutanol.
The molecule <smiles>C[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](C)CC2=CC(=C(C=C2)O)O</smiles> is the meso-form of nordihydroguaiaretic acid. An antioxidant found in the creosote bush, Larrea divaricata, it is a potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. It also inhibits (though to a lesser extent) formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase. It has a role as an antineoplastic agent, a lipoxygenase inhibitor, a hypoglycemic agent and a metabolite.
The molecule <smiles>C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C</smiles> is a sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and a hydroxy group at position 8. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a metabolite. It is a gamma-lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol.
The molecule <smiles>N1C(N=C2C(C1=O)=NC=C(N2CC[C@@H]([C@@H](CC)O)O)C)=O</smiles> is A pteridine that is lumazine substituted with a 1,2-dideoxy-1-D-ribityl 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 ribitol. Its functional parent is lumazine. It is also related to or classified as pteridines.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[S+](CC[C@@H](C(=O)[O-])[NH3+])CC(=O)[O-])O)O)N</smiles> is a sulfonium betaine obtained by deprotonation of the carboxy groups and protonation of the amino group of S-adenosyl-S-carboxymethyl-L-homocysteine. Major microspecies at pH 7.3 It is a L-alpha-amino acid zwitterion and a sulfonium betaine. It is a conjugate base of a S-adenosyl-S-carboxymethyl-L-homocysteine.
The molecule <smiles>OC(C1=CC=C(SC(C)C)C=C1)C(NCCCCCCCC)C</smiles> is A suloctidil that has (1R,2S)-configuration. It is also related to or classified as suloctidil .
The molecule <smiles>OC1CN=C(C1)C([O-])=O</smiles> is the conjugate base of 4-hydroxy-1-pyrroline-2-carboxylic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of cis-abscisic acid; major species at pH 7.3. It is also related to or classified as abscisates . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@@H](C)CO</smiles> is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]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>[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 2, 3, 4 and 6 as well as a diphospho group at position 5. It derives from a myo-inositol. It is a conjugate acid of a 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate(11-).
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C(OC(CCCCCCCC/C=C\CCCCCC)=O)(COC(=O)CCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCC/C=C\CCCCCC</smiles> is A triglyceride formed by acylation of the three hydroxy groups of glycerol with (10Z)-heptadecenoic acid. It is also related to or classified as triglyceride .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CN=CC=C3)N=N2)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(3-pyridinylmethyl)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=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C2N3)C9=CC=CC=C94</smiles> is a tetrapyrrole fundamental parent that consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen. It is a tetrapyrrole fundamental parent and a member of phthalocyanines.
The molecule <smiles>C1=CC2=C(C=C1Br)NC=C2C3=C(C(=O)NC3=O)C4=CN=CN4</smiles> is a member of indoles, a member of pyrroles and a member of maleimides. It has a role as a metabolite.
The molecule <smiles>COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O</smiles> is a dihydroxy- and monomethoxy-flavone in which the hydroxy groups are positioned at C-5 and C-7 and the methoxy group is at C-8. It has a role as a cyclooxygenase 2 inhibitor, an antineoplastic agent, an angiogenesis inhibitor and a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It is a conjugate acid of a wogonin(1-).
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5)O)C)C</smiles> is a cholestanoid that is lathosterol in which the double bond at position 7,8 has been oxidised to the corresponding epoxide (the 7alpha,8alpha stereoisomer). It has a role as a human metabolite. It is a cholestanoid, a 3beta-hydroxy steroid and an epoxy steroid. It derives from a 5alpha-cholest-7-en-3beta-ol.
The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)[C@H]5O)O)C(=O)O)OC2=O)O</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 a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H]7[C@H]([C@H]8[C@H](O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O</smiles> is a dimeric hydrolysable tannin in which 2 moles of potentillin monomer are linked via a dehydrogalloyl group; an antitumor tannin of Agrimonia pilosa Ledeb., which induces interleukin-1.
The molecule <smiles>C[C@@H](CC(=O)O)C(=O)O</smiles> is a 2-methylbutanedioic acid in which the methyl group at position 2 has S-configuration. It is an enantiomer of a (R)-methylsuccinic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from tetradecanoic acid. It has a role as a mouse metabolite. It derives from a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoyltaurine(1-).
The molecule <smiles>C(=O)(OC(CCCCCCCC(=O)[O-])CCCCCCCCC)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 9-[(9Z),(12Z)-octadecadienoyloxy]-octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C=CC[C@@]34[H])[C@@]1(C)CCC(=O)C2</smiles> is an androstanoid that is 5alpha-androst-16-ene substituted by an oxo group at position 3. It is a steroid pheromone found in high concentrations in the saliva of male pigs,. It has the role of pheromone. It has the role of mammalian metabolite. It is also related to or classified as 3-oxo steroid . It is also related to or classified as androstanoid.
The molecule <smiles>CC(=O)OC1=C(C=C(C=C1)[C@H](C=C)OC(=O)C)OC</smiles> is an acetate ester that is eugenol acetate substituted by an acetoxy group at position 1. It has a role as a plant metabolite. It is an acetate ester, a phenylpropanoid and a monomethoxybenzene. It derives from a eugenol.
The molecule <smiles>CP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O</smiles> is a ribose monophosphate that is alpha-D-ribose having a monophosphate group at position 5 as well as a methylphosphonate group at position 1. It is a ribose monophosphate and an organic phosphonate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-phosphate(3-).
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CC4)CO</smiles> is (2R,3S,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)N)O</smiles> is a dipeptide formed from L-threonine and L-proline residues. It has a role as a metabolite. It derives from a L-threonine and a L-proline.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H]([C@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@@]4([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])C)[H])C</smiles> is A cholanic acid conjugate anion that is the conjugate base of tauro-beta-muricholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. It has the role of human metabolite. It has the role of rat metabolite.  It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as cholanic acid conjugate anion.
The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)F</smiles> is an organofluorine compound that is uridine bearing a fluoro substituent at position 5 on the uracil ring. It has a role as a mutagen. It is an organofluorine compound and a member of uridines.
The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CC=CC=C1)[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Phe-Ala; major species at pH 7.3. It is a tautomer of a Phe-Ala.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O</smiles> is a glycosylsphingoid in which a beta-D-galactosyl residue is attached to the primary hydroxyl group of sphinganine. It is a conjugate base of a beta-D-galactosyl-(1<->1')-sphinganine(1+).
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])NC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an anionic phospholipid obtained by deprotonation of the carboxy and phosphate groups of N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It derives from a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoserine(1-). It is a conjugate base of a N-hexadecanoyl-O-(1-octadecanoyl-2-oleoyl-sn-glycero-3-phospho)-L-serine.
The molecule <smiles>C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O</smiles> is a cardenolide glycoside that is strophanthidin attached to a 4,6-dideoxy-3-O-(beta-D-glucopyranosyl)-2-O-methyl-beta-D-xylo-hexopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a 19-oxo steroid, a 5beta-hydroxy steroid, a disaccharide derivative and a steroid aldehyde. It derives from a strophanthidin.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C=C\\CC/C=C\\CCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the hydroperoxy group is located at position 14S. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a long-chain fatty acid and a lipid hydroperoxide. It is a conjugate acid of a (4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosahexaenoate.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CNC)[C@@H](C)CO</smiles> is N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>O=[Cr](=O)=O</smiles> is a chromium oxide composed of a single chromium bound (oxidation state +6) to three oxygens; the acidic anhydride of chromic acid.
The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)[S@](=O)CC(=O)N</smiles> is a 2-[(diphenylmethyl)sulfinyl]acetamide that has R configuration at the sulfur atom. Like its racemate, modafinil, it is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. Peak concentration in the blood later occurs later following administration than with modafinil, so it is thought that armodafinil may be more effective than modafinil in treating people with excessive daytime sleepiness. It has a role as a central nervous system stimulant and a eugeroic. It is an enantiomer of a (S)-modafinil.
The molecule <smiles>C#CC#C</smiles> is buta-1,3-diyne. It is also related to or classified as alkadiyne . It is also related to or classified as terminal acetylenic compound .
The molecule <smiles>C(CCNCCC(=O)O)CC(C(=O)O)N</smiles> is a lysine derivative in which the N(epsilon) of the amino acid carries a 2-carboxyethyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine (P-38:4) in which the alkenyl group at position 1 is (1Z)-octadecenyl and the acyl group at position 2 is (5Z,8Z,11Z,14Z)-icosatetraenoyl. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-38:4). It derives from an arachidonic acid.
The molecule <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)=C(CCC(O)=O)C3CC(O)=O</smiles> is cobalt-precorrin-2. Its functional parent is precorrin-2. It is a conjugate acid of cobalt-precorrin-2(8-). It is also related to or classified as metalloporphyrin.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3CCCCC3)[C@@H](C)CO</smiles> is (8S,9R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-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>C[C@H]1[C@@H](C(=O)O[C@H]1[C@H]([C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C)O)C</smiles> is a withanolide that is the C-25 epimer of paraminabeolide D. It has been isolated from a Formosan soft coral Paraminabea acronocephala. It has a role as a coral metabolite. It is a gamma-lactone, an ergostanoid, a secondary alcohol, a withanolide and a 3-oxo-Delta(1),Delta(4)-steroid.
The molecule <smiles>C1=CC=C2C(=C1)N[C@@H]3C(=N2)C=CC=C3C(=O)O</smiles> is a member of the class of phenazines that is (10aS)-10,10a-dihydrophenazine substituted at position 1 by a carboxy group It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (10aS)-10,10a-dihydrophenazine-1-carboxylate.
The molecule <smiles>CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O</smiles> is a member of the class of pyranoindolizinoquinolines that is (4S)-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione bearing two additional ethyl substituents at positions 4 and 11 as well as two additional hydroxy substituents at positions 4 and 9. It is the active metabolite of irinotecan and is ~1000 times more active than irinotecan itself. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a drug metabolite and an antineoplastic agent. It is a pyranoindolizinoquinoline, a delta-lactone, a tertiary alcohol and a member of phenols.
The molecule <smiles>OC(=O)\C=C/c1ccccc1</smiles> is the Z (cis) isomer of cinnamic acid. It is a conjugate acid of cis-cinnamate. It is also related to or classified as cinnamic acid .
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)N</smiles> is the L-enantiomer of phenylalanine. It has a role as a nutraceutical, a micronutrient, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, an algal metabolite, a mouse metabolite, a human xenobiotic metabolite and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a phenylalanine and a L-alpha-amino acid. It is a conjugate base of a L-phenylalaninium. It is a conjugate acid of a L-phenylalaninate. It is an enantiomer of a D-phenylalanine. It is a tautomer of a L-phenylalanine zwitterion.
The molecule <smiles>O=C(N1[C@H](C[NH2+][C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C4OCOC4=C3)/C=C/C5=CC=CC=C5</smiles> is major microspecies at pH 7.3. It is a conjugate acid of Hancockiamide G. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)[NH3+]</smiles> is an organic cation obtained by protonation of the primary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin.
The molecule <smiles>CCCCCCCCCC(O)CCCCCCCCCCCC([O-])=O</smiles> is the conjugate base of 13-hydroxydocosanoic acid. Its functional parent is behenate. It is also related to or classified as hydroxy fatty acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>CN1CCO[C@H](C2=CC=CC=C2C1)C3=CC=CC=C3</smiles> is a 5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine that has (S)-configuration (the racemate is a non-opioid analgesic drug). It is a conjugate base of a (S)-nefopam(1+). It is an enantiomer of a (R)-nefopam.