mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC2=C(C=C1C3=COC4=CC(=C(C=C4C3=O)OC)O)OCO2</smiles> is an methoxyisoflavone having methoxy substituents at the 6- and 2'-positions, a hydroxy group at position 7 and a methylenedioxy moiety at the 4'- and 5'-positions. It is a methoxyisoflavone, a member of 7-hydroxyisoflavones and a member of benzodioxoles. It derives from an isoflavone. It is a conjugate acid of a dalpatein(1-).
The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C(=O)OC)O)O)C</smiles> is a benzoate ester that is methyl benzoate substituted by hydroxy groups at positions 3 and 4 and a prenyl group at position 5. Isolated from Piper glabratum and Piper acutifolium, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a benzoate ester, a member of catechols and a methyl ester.
The molecule <smiles>N1C=CC(C=C1)=O</smiles> is the simplest member of the class of pyridin-4-ones, that is 1,4-dihydropyridine in which the hydrogens at position 4 have been replaced by an oxo group. It is also related to or classified as 4-pyridones.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC(=O)C=C(C3C=C2)CC(O)=O)CO</smiles> is [7-(beta-D-Glucopyranosyloxy)-2-oxo-2H-chromen-4-yl]acetic acid.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C1CC1CN2[C@H]([C@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> is [(2R,3R)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(2-fluorophenyl)methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(C(C(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of glyceric acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a fundamental metabolite. It is a member of glycerates and a hydroxy monocarboxylic acid anion. It derives from a propionate. It is a conjugate base of a glyceric acid.
The molecule <smiles>CC(=O)NCCCCC(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxopentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-acetamidopentanoic acid.
The molecule <smiles>CC1(C)Oc2cc(O)c3C(=O)C[C@H](Oc3c2C=C1)c1ccccc1</smiles> is Obovatin. It has the role of metabolite. It is also related to or classified as extended flavonoid.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](OS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> is the monosaccharide sulfate formed by sulfating N-acetyl-D-glucosamine at O(6). It is a conjugate acid of N-acetyl-D-glucosamine 6-sulfate(1-). It is also related to or classified as monosaccharide sulfate.
The molecule <smiles>CC(C)(C)N1C(=O)C(=C(N1)C2=C(C=C(C=C2)Cl)Cl)C(=O)C3=C(C=C(C=C3)S(=O)(=O)C)Cl</smiles> is a dichlorobenzene, a sulfone, an aromatic ketone and a benzoylpyrazole. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor.
The molecule <smiles>CC(=O)C1=CC(=C(C(=C1)OC)OC)OC</smiles> is a member of the class of acetophenones that is acetophenone substituted by methoxy groups at positions 3, 4 and 5 respectively. It is a member of acetophenones and a member of methoxybenzenes. It derives from an acetophenone.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\CCCC(=O)[O-]</smiles> is an unsaturated fatty acid anion that is the conjugate base of 8-KETE, obtained by deprotonation of the carboxy group. It is an oxo fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of an 8-oxo-ETE.
The molecule <smiles>CC(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-D-glucosaminic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a N-acetyl-D-glucosaminic acid.
The molecule <smiles>CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=CC=C3)/C)C</smiles> is a dihydroxyflavone that is chrysin substituted by a geranyl group at position 8. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.
The molecule <smiles>C1C2C3C(CCC2(C(C1)C([C@H](CCC(C)C)O)C)C)C4(C(CC3)CCCC4)C</smiles> is a (22S)-22-hydroxy C27-steroid. It is also related to or classified as C27-steroid, 22-hydroxy steroid.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)CC4=CC=NC=C4)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O</smiles> is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent, a laxative and a plant metabolite. It derives from an emodin anthrone. It is a conjugate acid of an emodin(1-).
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4R,7R,8R)-14-[[cyclopropyl(oxo)methyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NC1=NC2=C(N=CN2[C@@H]2OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)=C[C@H]2O)C(=O)N1</smiles> is ddhGTP. Its functional parent is GTP. It is a conjugate acid of 3'-deoxy-3',4'-didehydro-GTP(4-). It is also related to or classified as oxopurine, pyrimidone.
The molecule <smiles>CC(=O)OC1=C(C=C(C=C1OC)/C=C/C=O)OC</smiles> is an acetate ester obtained by the formal condensation of hydroxy group of sinapoyl aldehyde with acetic acid. It is a dimethoxybenzene, a member of cinnamaldehydes and a member of phenyl acetates. It derives from an (E)-sinapaldehyde.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3[N+](=O)[O-])O)OP(=O)(O1)[O-]</smiles> is a 3',5'-cyclic purine nucleotide that is guanosine 3',5'-cyclic monophosphate(1-) in which the hydrogen at position 8 on the purine fragment has been replaced by a nitro group; major species at pH 7.3. It derives from a 3',5'-cyclic GMP(1-). It is a conjugate base of an 8-nitroguanosine 3',5'-cyclic monophosphate.
The molecule <smiles>C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a member of the class of xanthones that is xanthone which is substituted by hydroxy groups at positions 1, 3, 5, and 8. A natural product found particularly in Iris nigricans and Gentiana campestris. It has a role as a metabolite, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a mutagen, an antioxidant and a radical scavenger. It is a member of xanthones and a tetrol. It derives from a xanthone.
The molecule <smiles>CC1C(C/C=C/C=C/C=C/C(CC(=O)NC2=CC3=C(C(=C2O)CC/C=C(\\C1O)/C)SCC(=O)N3)OC)OC(=O)C4(CC4)NC(=O)C5=CCCCC5</smiles> is an organonitrogen heterocyclic compound that is a 21-membered macrocyclic lactam substituted by a ({1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropyl}carbonyl)oxy group at position 18. It is isolated from Streptomyces sp. TC-1190 and exhibits growth inhibitory effects on a series of human tumour cell lines. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an ether, a lactam, a macrocycle, an organonitrogen heterocyclic compound, an organosulfur heterocyclic compound, a member of phenols, a secondary alcohol and a cyclopropanecarboxylate ester.
The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O</smiles> is a tetrapeptide compound with a succinyl group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It has a role as a fluorochrome. It is a tetrapeptide and a member of 7-aminocoumarins.
The molecule <smiles>C1=2[C@]3([C@](CC[C@@]1([C@@]4([C@](C(C2)=O)(C[C@H]([C@H](C4)O)O)[H])C)[H])([C@@](CC3)([H])[C@@H](CCCC(C)(C)O)C)C)O</smiles> is A 3beta-hydroxy steroid that is ecdysone in which the hydroxy group at position 22 is replaced by a hydrogen. Its functional parent is ecdysone. It is also related to or classified as 3beta-hydroxy steroid .
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CS)N)O</smiles> is a tetrapeptide composed of L-cysteine, L-methionine, L-threonine and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-methionine, a L-threonine and a L-tyrosine.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A mannotetraose in which the four mannose units are joined by sequential beta-(1->2)-, alpha-(1->2)- and alpha-(1->2)-linkages. It is also related to or classified as mannotetraose.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(CCCCCCCC(=O)O)OO</smiles> is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 9 of (10E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group. It is a conjugate acid of a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate.
The molecule <smiles>CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@H]([C@@H]([C@@H]3[C@]5(CC(=O)C(=C([C@@H]5C[C@H]4OC1=O)C)O)C)O)O)C(=O)OC</smiles> is a quassinoid that is the 15-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite. It is a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an organic heteropentacyclic compound, a propanoate ester, a quassinoid and a triol. It derives from a bruceolide.
The molecule <smiles>CC(C)=CCc1cccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c1O</smiles> is A trihydroxyflavanone that is (2S)-5,7,2'-trihydroxyflavanone substituted by prenyl groups at positions 8 and 3'. Isolated from Dalea boliviana, it exhibits inhibitory activity against  tyrosinase. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of plant metabolite. It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>CCC/C(=N\\OCC(C)OC1=CC=C(C=C1)Cl)/C2=C(CC(CC2=O)C3CCCSC3)O</smiles> is a cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted by a N-[2-(4-chlorophenoxy)propoxy]butanimidoyl group at position 2 and by a thian-3-yl group at position 5. It is a herbicide used for the control of grass weeds in rice. It has a role as a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an oxime O-ether, a member of monochlorobenzenes, an aromatic ether, an enol, an organosulfur heterocyclic compound and a cyclic ketone.
The molecule <smiles>CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C</smiles> is a monocarboxylic acid that is oxoacetic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at position 2. It is an aromatic amide, an ether and a monocarboxylic acid.
The molecule <smiles>C1(=CC=CC=C1C(=O)OCC(CCCC(C)C(=O)O)C)C(=O)O</smiles> is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 7-hydroxy-2,6-dimethylheptanoic acid. It is also related to or classified as phthalic acid monoester, dicarboxylic acid.
The molecule <smiles>O1[C@@H](N2C=3N(C=4N(C(=O)C3N=C2)C=C(N4)C)C)[C@H](O)[C@H](O)[C@H]1CO</smiles> is wyosin. It is also related to or classified as nucleobase-containing molecular entity, carbohydrate derivative.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 16alpha and 28-positions. It derives from a hydride of an oleanane.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> is LSM-40458. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CO[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]3OC)[C@@H]2O)[C@@H](OC)[C@@H]1OC</smiles> is A linear trisaccharide derivative consisting of 2-O-methyl-alpha-L-rhamnose having a 2,3,4-tri-O-methyl-alpha-L-fucosyl-(1->3)-alpha-L-rhamnosyl moiety attached at the 3-position. It is also related to or classified as trisaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O</smiles> is 6-deoxy-D-glucos-6-yl corynomycolate in which the configurations at the 2- and 3-positions of the corynomycolate moiety are both R.
The molecule <smiles>C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N</smiles> is a pyrimidine 2',3'-dideoxyribonucleoside compound having cytosine as the nucleobase. It has a role as an antiviral drug, an antimetabolite and a HIV-1 reverse transcriptase inhibitor.
The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1cc(ccc1O)C(C)(C)C=C</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2', a prenyl group at position 8 and a dimethylallyl group at position 5'. Isolated from Dalea boliviana, it exhibits inhibitory activity against  tyrosinase. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of plant metabolite. It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>C=C(CC1=CC=C(C=C1)O)C(=C)CC2=CC3=C(C=C2)OCO3</smiles> is an olefinic compound that is 2,3-dimethylbuta-1,3-diene substituted by a 4-hydroxyphenyl and a 1,3-benzodioxol-5-yl group. It has been isolated from Terminalia sericea. It has a role as an antibacterial agent and a plant metabolite. It is a member of benzodioxoles, a member of phenols and an olefinic compound.
The molecule <smiles>C1C=CN2[C@H]1CC2=O</smiles> is an organic heterobicyclic compound that consists of (5R)-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of carbapenems.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate.
The molecule <smiles>[O-]C(=O)C\C=C/C=C/CCCCCC</smiles> is (3Z,5E)-dodecadienoate. It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCCC4</smiles> is N-[(4R,7R,8R)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-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>CO[C@@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)[C@@H](OC)[C@@H]1OC</smiles> is A glycosylrhamnose derivative consisting of alpha-L-rhamnose having a 2,3,4-tri-O-methyl-alpha-L-fucosyl residue attached at the 3-position. It is also related to or classified as glycosylrhamnose derivative.
The molecule <smiles>CC(=O)O.CC(=O)O.C1CCC(CC1)N.N.Cl[Pt]Cl</smiles> is a platinum coordination entity that consists of a central platunum atom bound to chloro (x2), acetate (x2), amino, and cyclohexylamino groups. Used for treatment of advanced prostate cancer. It has a role as an antineoplastic agent.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)[O-]</smiles> is an icosanoid anion that is the conjugate base of 8,9-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an EET(1-). It is a conjugate base of an 8,9-EET.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)CC3=C1C[C@@]1(O)[C@@H](OC(=O)C(\C)=C\C)C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C1=O)c1ccoc1</smiles> is delta(8,14)-2-hydroxy-6-deoxyswietenine. It has the role of metabolite. It is also related to or classified as limonoid.
The molecule <smiles>CC(=O)NC(CCP(=O)(C)O)C(=O)O</smiles> is a member of acetamides and a member of phosphinic acids. It derives from a glufosinate. It is a conjugate acid of a N-acetylphosphinothricin(2-).
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(N)O)O)O)N</smiles> is the phosphoramadite analogue of AMP. It has a role as a Mycoplasma genitalium metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of an adenosine 5'-phosphoramidate(1-).
The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCOC1=CC(=C2C=C(NC(=C2C#N)N)C3=CC=C(C=C3)NC(=O)C)C=CC1=O</smiles> is N-[4-[6-amino-5-cyano-4-(3-ethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)-1H-pyridin-2-yl]phenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=CC(OC(C8CC7=CC6C5C[C@@H]4CC3)(C)C)(C)C)C)(CC[C@@H]2O[C@@H]1C(O)(C)C)C</smiles> is Shearinine B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(\C)=C\C)[C@]2(O)[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O</smiles> is ruageanin B. It has the role of metabolite. It is also related to or classified as limonoid.
The molecule <smiles>CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=C(F)C=C(Cl)C(OC2=C(OCC(O)=O)N=CC=C2)=C1</smiles> is an aromatic ether that is benzene substituted by [2-(carboxymethoxy)pyridin-3-yl]oxy, chloro, fluoro, and 3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl groups at position 1, 2, 4 and 5, respectively. It is the active metabolite of the proherbicide epyrifenacil. It has the role of herbicide. It has the role of drug metabolite. It has the role of hepatotoxic agent. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It has the role of rat metabolite.       It is also related to or classified as monofluorobenzenes . It is also related to or classified as organofluorine compound . It is also related to or classified as monocarboxylic acid, pyridines, aromatic ether, pyrimidone, diether, monochlorobenzenes.
The molecule <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F</smiles> is 2-[(3R,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]([C@@H](O)CO)[C@H](O)[C@H](O)CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an alpha-L-rhamnoside consisting of D-glucitol having an alpha-L-rhamnosyl residue attached at the 3-position. Its functional parent is D-glucitol. It is also related to or classified as alpha-L-rhamnoside .
The molecule <smiles>C(CNC(=O)C(=O)O)[C@@H](C(=O)O)N</smiles> is a monocarboxylic acid amide obtained by the formal condensation of the amino group at position 4 of L-2,4-diaminobutyric acid with the carboxy group of oxalic acid. It has a role as a metabolite. It is an alpha,omega-dicarboxylic acid and a monocarboxylic acid amide. It derives from a L-2,4-diaminobutyric acid and an oxalic acid.
The molecule <smiles>C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H]([C@@H]6CCC(=O)/C(=C/7\\[C@H]([C@@H](/C(=C/C(=N3)[C@H]2CCC(=O)[O-])/[N-]7)CC(=O)[O-])CCC(=O)[O-])/C6=N5)CC(=O)[O-])(C)CC(=O)N)CCC(=O)[O-].[Ni]</smiles> is the penta-anion resulting from the removal of a proton from each of the carboxylic acid groups of coenzyme F430. The major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a coenzyme F430.
The molecule <smiles>Cc1c2ccccc2c(CCC(O)=O)c2ccccc12</smiles> is anthracene substituted at C-9 by a propionic acid group and at C-10 by a methyl group. It is also related to or classified as monocarboxylic acid, anthracenes.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([13C@H]([13C@H](O1)O)O)O)O)O</smiles> is a D-glucose that is alpha-D-glucose-in which the carbon atoms at positions 1 and 2 have been replaced by the (13)C isotope. It has a role as a human metabolite. It is a D-glucose and a (13)C-modified compound.
The molecule <smiles>CNC1=CC=CC=C1C(=O)[O-]</smiles> is an aromatic amino-acid anion resulting from the removal of a proton from the carboxylic acid group of N-methylanthranilic acid. It is an aminobenzoate and an aromatic amino-acid anion. It derives from an anthranilate. It is a conjugate base of a N-methylanthranilic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is 1-(2,5-difluorophenyl)-3-[(5S,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C\C=[N+](\O)[O-]</smiles> is an aci-nitro compound that is the predominant form of ethylnitronate at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of aci-nitroethane(1-). It is also related to or classified as aci-nitro compound .
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)OC(=O)[C@@H](C)CC)COC(=O)C)(CCl)O</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a carbobicyclic compound, a butenolide, an acetate ester, an organochlorine compound and a tertiary alcohol.
The molecule <smiles>CCC(C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)O[C@H]4c4ccoc4)[C@]33O[C@@H]3[C@]1(O)C2=O</smiles> is A  limonoid based on a mexicanolide-type skeleton isolated from Trichilia connaroides. It has the role of plant metabolite. Its functional parent is 2-methylbutyric acid. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as delta-lactone .  It is also related to or classified as methyl ester . It is also related to or classified as furans, bridged compound, organic heteropentacyclic compound, limonoid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10S)-9-[[cyclopropylmethyl(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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.