mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)NCCCC[C@@H](N)C(O)=O)C(O)=O</smiles> is A UDP-glycopeptide in which the glycopeptide component consists of N(6)-(N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine, joined to UDP via a glycosyl diphosphate bond. It is a conjugate acid of N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine(3-). It is also related to or classified as UDP-glycopeptide.
The molecule <smiles>CC(C)(C)C(O)C(=C/c1ccc(Cl)cc1Cl)\n1cncn1</smiles> is A member of the class of triazoles that is 4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol substituted at position 1 by a 2,4-dichlorophenyl group. It is also related to or classified as dichlorobenzene . It is also related to or classified as secondary alcohol . It is also related to or classified as triazoles, olefinic compound.
The molecule <smiles>CC(CO)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyphytanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is phytanate. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as branched-chain saturated fatty acid anion, hydroxy fatty acid anion, methyl-branched fatty acid anion.
The molecule <smiles>CC(CO)CCCC(C)CCCC(C)CCCC(C)CC(O)=O</smiles> is A hydroxy fatty acid obtained by hydroxylation of one of the two terminal methyl groups of phytanic acid. It has the role of mammalian metabolite. Its functional parent is phytanic acid. It is a conjugate acid of omega-hydroxyphytanate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy fatty acid, branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>CC(CO)CCCCCCCCCCCCCC(O)=O</smiles> is A hydroxy fatty acid obtained by hydroxylation of one of the two terminal methyl groups of isoheptadecanoic acid. Its functional parent is isoheptadecanoic acid. It is a conjugate acid of omega-hydroxy-15-methylpalmitate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy fatty acid, branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>CO\C=C(/C(/C)=C\C=C\c1ccc(Cl)c(OC)c1)\C(=O)OC</smiles> is an enoate ester that is the methyl ester of (2E,3Z,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylene)-3-methylhexa-3,5-dienoic acid. It has the role of antifungal agent. It has the role of mitochondrial cytochrome-bc1 complex inhibitor. It has the role of fungal metabolite.  It is also related to or classified as enol ether .   It is also related to or classified as enoate ester . It is also related to or classified as monomethoxybenzene, monochlorobenzenes, methoxyacrylate strobilurin antifungal agent.
The molecule <smiles>CC(CO)CCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of omega-hydroxy-15-methyl-palmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is isoheptadecanoate. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as branched-chain saturated fatty acid anion, methyl-branched fatty acid anion.
The molecule <smiles>Clc1ccc(CCC(Cn2cncn2)(C#N)c2ccccc2)cc1</smiles> is A member of the class of triazoles that is 1-chloro-4-(3-phenylpropyl)benzene substituted at position 3 of the propyl moiety by cyano and 1,2,4-triazol-1-ylmethyl groups. It is also related to or classified as nitrile . It is also related to or classified as triazoles, monochlorobenzenes.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OCCCN</smiles> is an amino sugar phosphate that is alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate(1-). It is also related to or classified as amino sugar phosphate.
The molecule <smiles>[Na+].CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OCCCN</smiles> is the organic sodium salt of 3-aminopropyl 2-acetamido-2-deoxy-alpha-D-glucose-1-phosphate. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCOC(=O)Nc1ccc(SC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> is an ethyl [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate in which both stereocentres have S-configuration. It is also related to or classified as ethyl [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate .
The molecule <smiles>C[C@H](CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O</smiles> is A polyketide isolated from fungi that is a potent inhibitor of fungal and mammalian squalene synthase. It has the role of EC 2.5.1.21 (squalene synthase) inhibitor. It has the role of fungal metabolite. It is also related to or classified as polyketide . It is also related to or classified as tertiary alcohol .   It is also related to or classified as acetate ester . It is also related to or classified as tricarboxylic acid, oxabicycloalkane, cyclic ketal.
The molecule <smiles>Fc1ccc2nc(-n3cncn3)n(-c3ccc(Cl)cc3Cl)c(=O)c2c1</smiles> is A member of the class of quinazolines that is 6-fluoroquinazolin-4-one carrying additional 1,2,4-triazol-1-yl and 2,4-dichlorophenyl substituents at positions 2 and 3 respectively. A fungicide used to control Ascomycetes, Deuteromycetes and Basidiomycetes spp. on cereals, beets and fruit. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as dichlorobenzene . It is also related to or classified as organofluorine compound . It is also related to or classified as quinazolines, conazole fungicide, triazole fungicide, triazoles.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OCCCN</smiles> is the organophosphate oxoanion formed by proton loss from the phospho group of 3-aminopropyl N-acetyl-alpha-D-glucosamine-1-phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCOC(=O)Nc1ccc(SC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> is an ethyl [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate in which both stereocentres have R-configuration. It is also related to or classified as ethyl [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate .
The molecule <smiles>CCC(O)CCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 14-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion.
The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)N1N=Cc2ccccc2B1O</smiles> is A organonitrogen heterocyclic compound consisting of 2,3,1-benzodiazaborinine substituted at positions 1 and 2 by hydroxy and 4-toluenesufonyl groups respectively. It has the role of geroprotector. It is also related to or classified as sulfonamide . It is also related to or classified as organonitrogen heterocyclic compound, organoboron compound.
The molecule <smiles>CC(O)CCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 15-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion.
The molecule <smiles>CCC(O)CCCCCCCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 14. It is a conjugate acid of 14-hydroxypalmitate. It is also related to or classified as hydroxypalmitic acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C(O)=O</smiles> is A diterpenoid obtained by formal oxidation of the CH2OH group of (E,E,E)-geranylgeraniol to the corresponding carboxylic acid. Its functional parent is (E,E,E)-geranylgeraniol. It is a conjugate acid of (2E,6E,10E)-geranylgeranate. It is also related to or classified as diterpenoid . It is also related to or classified as methyl-branched fatty acid, trienoic fatty acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO</smiles> is A diterpenoid obtained by hydroxylation of one of the terminal methyl groups of geranylgeraniol. Its functional parent is (E,E,E)-geranylgeraniol. It is also related to or classified as glycol . It is also related to or classified as diterpenoid . It is also related to or classified as polyprenol.
The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C([O-])=O</smiles> is A polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as methyl-branched fatty acid anion.
The molecule <smiles>CNC(=O)ON1C(=O)CCC1=O</smiles> is A member of the class of pyrrolidinones that is N-hydroxysuccinimide in which the hydroxyl hydrogen is replaced by a methylcarbamoyl group. It has the role of apoptosis inducer. Its functional parent is succinimide.  It is also related to or classified as dicarboximide . It is also related to or classified as N-hydroxysuccinimide ester . It is also related to or classified as carbamate ester, pyrrolidinone.
The molecule <smiles>CC[C@H](C)[C@@H]1N(C)C(=O)C([C@@H](C)CC)N(C)C(=O)[C@H](CC(O)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@H](C(C)C)N(C)C(=O)CNC1=O)C(C)C</smiles> is A cyclodepsipeptide constructed from Pip, MeVal, Val, MeAsp, MeIle, MeIle, Gly, MeVal, Tyr(Me) and D-Lac residues. It has the role of fungal metabolite. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>CCCC[C@@H]1OC(=O)[C@@H]2[C@@H](C)C(=O)O[C@H]12</smiles> is A member of the class of furofurans that is tetrahydrofuro[3,4-b]furan-2,4-dione substituted at positions 3 and 6 by methyl and butyl groups respectively (the 3R,3aR,6S,6aS-stereoisomer). It has the role of fungal metabolite. It is also related to or classified as gamma-lactone . It is also related to or classified as furofuran.
The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CO</smiles> is A  farnesane sesquiterpenoid obtained by hydroxylation of one of the terminal methyl groups of farnesol. It has the role of mammalian metabolite. Its functional parent is (2-trans,6-trans)-farnesol. It is also related to or classified as glycol . It is also related to or classified as polyprenol, farnesane sesquiterpenoid.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C([O-])=O</smiles> is A polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E)-geranylgeranic acid; major species at pH 7.3. It is also related to or classified as methyl-branched fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cncnc1</smiles> is A member of the class of imidazoquinolines that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 4-(1-cyanoisopropyl)phenyl group and at position 8 by a pyrimidin-5-yl group. It is also related to or classified as nitrile . It is also related to or classified as imidazoquinoline, pyrimidines, ureas.
The molecule <smiles>C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is 7-hydroxyflavanone having a beta-(1->2)-L-rhamnosyl)-beta-D-glucosyl moiety attached to the 7-hydroxy group. Its functional parent is 7-hydroxyflavone. It is also related to or classified as glycosyloxyflavone . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> is A carbamate ester that is the ethyl ester of [4-({[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamic acid.  It is also related to or classified as dichlorobenzene . It is also related to or classified as carbamate ester, aryl sulfide, triazoles, dioxolane, cyclic ketal.
The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C(O)=O</smiles> is A diterpenoid obtained by hydroxylation of one of the terminal methyl groups of (2E,6E,10E)-geranylgeranic acid. Its functional parent is (2E,6E,10E)-geranylgeranic acid. It is a conjugate acid of (2E,6E,10E,14E)-omega-hydroxygeranylgeranate.  It is also related to or classified as diterpenoid . It is also related to or classified as hydroxy polyunsaturated fatty acid, methyl-branched fatty acid, trienoic fatty acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCC(C)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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylpalmitic acid,. It is a conjugate acid of 3-methylpalmitoyl-CoA(4-).  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as methyl-branched fatty acyl-CoA.
The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CO[C@H]1\C=C\C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C=C(C)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\C=C\C(O)=O)[C@@H](C)[C@@H](C)O1</smiles> is A macrolide consisting resulting from the formal lactonisation of the carboxy group of (2E,4E,6R,7S,8S,10E,12E,14S,15R,16S,17R,18S)-18-[(2R,4R,5S,6R)-4-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2-hydroxy-5,6-dimethyltetrahydro-2H-pyran-2-yl]-7,15,17-trihydroxy-14-methoxy-2,4,6,8,10,16-hexamethylnonadeca-2,4,10,12-tetraenoic acid with the hydroxy group at position 15. It is active against SV40 tumour cells, and inhibits the growth of solid tumour-derived cell lines such as DLD-1 human colon cancer cells with increased cells in G1 and S phases. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of bacterial metabolite. It is also related to or classified as macrolide . It is also related to or classified as ether . It is also related to or classified as secondary alcohol .  It is also related to or classified as enoate ester . It is also related to or classified as oxanes, cyclic hemiketal, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> is A member of the class of triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl group. It is also related to or classified as dichlorobenzene . It is also related to or classified as ether .  It is also related to or classified as organofluorine compound . It is also related to or classified as triazoles.
The molecule <smiles>C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is A terpenyl phosphate obtained by hydroxylation of one of the terminal methyl groups of (2E,6E)-farnesyl diphosphate. Its functional parent is 2-trans,6-trans-farnesyl diphosphate. It is a conjugate acid of (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate(3-). It is also related to or classified as primary alcohol . It is also related to or classified as polyprenyl diphosphate, olefinic compound, terpenyl phosphate.
The molecule <smiles>CCCCCCCCCCCCCC(C)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-methyl fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylpalmitoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-methyl fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) .
The molecule <smiles>COC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c1cc(Cl)c(O)c(Cl)c1)c1cc(I)c(O)c(I)c1</smiles> is A dipeptide comprising of phenylglycine derived residues linked by peptide bonds.  It is also related to or classified as dichlorobenzene . It is also related to or classified as methyl ester .  It is also related to or classified as organoiodine compound . It is also related to or classified as dipeptide . It is also related to or classified as carbamate ester, polyphenol.
The molecule <smiles>CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> is A member of the classof triazoles that is 1,2,4-triazole substituted at position 1 by a 2-(2,4-dichlorophenyl)pentyl group. It is also related to or classified as dichlorobenzene . It is also related to or classified as triazoles.
The molecule <smiles>OC(Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1</smiles> is A member of the class of triazoles that is 1,2,4-triazole-3-thione substituted at position 2 by a 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl group. It is also related to or classified as tertiary alcohol . It is also related to or classified as triazoles, thiocarbonyl compound, cyclopropanes, monochlorobenzenes.
The molecule <smiles>CC(C)(C)C(=O)[C@H](Oc1ccc(Cl)cc1)n1cncn1</smiles> is A 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one that is the (S)-enantiomer of triadimefon. It is also related to or classified as 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one .
The molecule <smiles>CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1</smiles> is A member of the class of triazoles that is 1-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group. It is also related to or classified as hemiaminal ether . It is also related to or classified as ketone . It is also related to or classified as aromatic ether, triazoles, monochlorobenzenes.
The molecule <smiles>CC1(C)CC\C(=C/c2ccc(Cl)cc2)C1(O)Cn1cncn1</smiles> is A member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzylidene and geminal dimethyl substituents at positions 1, 2 and 5 respectively.  It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclopentanols, triazoles, olefinic compound, monochlorobenzenes.
The molecule <smiles>CC(C)C(C)(NC(=O)C(C)Oc1ccc(Cl)cc1Cl)C#N</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-(2,4-dichlorophenoxy)propanoic acid with the amino group of 2-amino-2,3-dimethylbutanenitrile. It is also related to or classified as nitrile . It is also related to or classified as dichlorobenzene . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as aromatic ether.
The molecule <smiles>C[Si](C)(C)CC(O)(Cn1cncn1)c1ccc(F)cc1</smiles> is A member of the class of triazoles that is 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propane carrying an additional hydroxy substituent at position 2.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as organosilicon compound, triazoles.
The molecule <smiles>C[C@H]1C[C@@H](C)[C@@H]([C@H](C1)C=C)c1c(O)ccn(O)c1=O</smiles> is A member of the class of dihydroxypyridines that is 1,4-dihydroxypyridin-2-one carrying an additional 6-ethenyl-2,4-dimethylcyclohexyl substituent at position 3. Pyridoxatin is a MMP-2 (Gelatinase A) inhibitor with antibiotic and anticancer properties. Also indicated to be a lipid peroxidation and DNA synthesis inhibitor as well as a free radical scavenger. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of radical scavenger. It has the role of DNA synthesis inhibitor. It has the role of fungal metabolite. It has the role of EC 3.4.24.24 (gelatinase A) inhibitor. It is also related to or classified as dihydroxypyridine, pyridone, olefinic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid. Its functional parent is octadecanoic acid. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate .
The molecule <smiles>CC(NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-cyano-3,3-dimethylbutanoic acid with the amino group of 1-(2,4-dichlorophenyl)ethylamine. It is also related to or classified as nitrile . It is also related to or classified as dichlorobenzene . It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>CC(C)(C)C(=O)[C@@H](Oc1ccc(Cl)cc1)n1cncn1</smiles> is A 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one that is the (R)-enantiomer of triadimefon. It is also related to or classified as 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A polyacyl alpha,alpha-trehalose carrying two palmitoyl (hexadecanoyl) substituents that are located at positions 2 and 3. It has the role of bacterial metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as polyacyl alpha,alpha-trehalose.
The molecule <smiles>Oc1ccc(CCc2cc(O)cc(OS(O)(=O)=O)c2)cc1</smiles> is an organic sulfate that consists of dihydroresveratrol substituted by a sulfate group at position 3. It is a metabolite of dihydroresveratrol. It is also related to or classified as dihydroresveratrol sulfate.
The molecule <smiles>[Al+3].CCOP([O-])=O.CCOP([O-])=O.CCOP([O-])=O</smiles> is an aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has the role of antifungal agrochemical. It is also related to or classified as aluminium salt.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monoacyl alpha,alpha-trehalose in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. It has the role of bacterial metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as monoacyl alpha,alpha-trehalose.
The molecule <smiles>O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)cc(CCc3ccc(O)cc3)c2)O[C@@H]([C@H]1O)C(O)=O</smiles> is A  monosaccharide derivative that is the 7-O-glucuronide of dihydroresveratrol. It is also related to or classified as monosaccharide derivative, dihydroresveratrol glucuronide.