mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5C[C@@H]([C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)O)C(C)(C)O)C)C</smiles> is a hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 15 and 22 (the 3beta,15alpha-stereoisomer). It has been isolated from Aschersonia species and Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a diol, an acetate ester and a pentacyclic triterpenoid.
The molecule <smiles>C(CCCCCC)/C=C/C([O-])=O</smiles> is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of trans-2-decenoic acid. The major species at pH 7.3. It is also related to or classified as unsaturated fatty acid anion.
The molecule <smiles>C(=C\C/C=C\CCCCC)\CCCCCCC(C(=O)O)O</smiles> is A 2-hydroxy fatty acid derived from linoleic acid. It has the role of Arabidopsis thaliana metabolite. It has the role of antineoplastic agent. It has the role of PPARalpha agonist. It has the role of PPARgamma agonist. Its functional parent is linoleic acid. It is also related to or classified as 2-hydroxy fatty acid .  It is also related to or classified as long-chain fatty acid . It is also related to or classified as HODE.
The molecule <smiles>C1[C@@H]2[C@@]([C@@]3([C@@]([C@H]1O)(C([C@@H](C4=C([C@H](C[C@](C4(C)C)([C@H]3O)O)O)C)O)=O)C)[H])(O)CO2</smiles> is 1beta,2alpha,4alpha,7beta,10beta,13alpha-hexahydroxy-5beta,20-epoxytax-11-en-9-one. Its functional parent is baccatin III. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as oxetanes, tetracyclic diterpenoid.
The molecule <smiles>CC(O)CP(O)(O)=O</smiles> is A phosphonic acid consisting of propan-2-ol with the phospho group at the 1-position. It has the role of mouse metabolite. Its functional parent is phosphonic acid.  It is also related to or classified as secondary alcohol . It is also related to or classified as phosphonic acids.
The molecule <smiles>C/C=C/C1=CC2=C(C3=C(C(=C(C(=C3C(O2)OC(C)C)C=O)OC)O)O)C(=O)O1</smiles> is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1, a propan-2-yloxy group at position 6 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a delta-lactone, an arenecarbaldehyde, an aromatic ether, a cyclic ether, an organic heterotricyclic compound, a polyketide and a polyphenol.
The molecule <smiles>[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO)C([O-])=O</smiles> is A 3-oxo monocarboxylic acid anion that is the conjugate base of sordaricin, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C</smiles> is A brassinosteroid that is brassinolide in which the hydroxy group at position 2 has been replaced by a hydrogen atom. It has the role of plant growth stimulator. It has the role of plant hormone. It has the role of mammalian metabolite. It has the role of plant metabolite.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as brassinosteroid, 22-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>C1C2(CN1C(=O)C3=CC=CC=N3)[C@@H]([C@H](N2CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]-(2-pyridinyl)methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O1C([C@@H]2O[C@H]3[C@]4([C@]5(O)[C@@]([C@@]6(C=7NC=8C=CC=CC8C7C[C@H]6CC5)C)(C)CC3)[C@H]([C@H]2O[C@H]1C9OC9(C)C)O4)(C)C</smiles> is Terpendole A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCNC1=CC=C(C=C1)C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(C=C3)NCC</smiles> is a aromatic amine, the hydrochloride salt of which is the histological dye 'Hoffman's violet' (used as a specific stain for animal chromosomes). It has a role as a histological dye and a fluorochrome. It is an imine, a secondary amino compound, an aromatic amine and an olefinic compound. It is a conjugate base of a Hoffman's violet(1+).
The molecule <smiles>CC1C2=N[C@@](CC3=C([C@](C(=[NH+]3)/C=C\\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C(=C2CCC(=O)[O-])C)C</smiles> is a precorrin carboxylic acid anion that is the hexaanion of precorrin-7. It is a conjugate base of a precorrin-7.
The molecule <smiles>C=C[C@H](CC(=NO)SC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O</smiles> is A desulfoglucosinolic acid resulting from the formal condensation of the thiol group of (3S)-N,3-dihydroxypent-4-enethioamide with beta-D-glucopyranose. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as desulfoglucosinolic acid .
The molecule <smiles>FC1=CC=CC(N(C(C2=CC=CC=C2C)C(NC3CCCCC3)=O)C(CN4C=CN=C4C)=O)=C1</smiles> is aGI-5198 (IDH-C35) is a potent and selective mutant IDH1 R132H inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>OCC(O)C(O)C(O)C=O</smiles> is 2,3,4,5-tetrahydroxypentanal. It is also related to or classified as pentose .  It is also related to or classified as hydroxyaldehyde . It is also related to or classified as polyol.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)COS(O)(=O)=O)O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino trisaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-2-O-sulfo-beta-D-glucopyranosyl and 2-acetamido-2-deoxygalactitol residues linked together in sequence by (1->3) glycosidic bonds. It is also related to or classified as N-acyl-hexosamine . It is also related to or classified as acetamides, oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CCCN)[C@@H](C)O)[C@@H](CC(=O)N)O)O)[C@@H](C)O)[C@@H](C)O)O)C(C)C)CC4=CC=C(C=C4)O)C)[C@@H](C)O.Cl</smiles> is a hydrochloride salt resulting from the mixture of equimolar amounts of FR901469 and hydrogen chloride. It is isolated from an unidentified Fungus and exhibits antifungal and antipneumonic activities. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It contains a FR901469(1+).
The molecule <smiles>C([C@H](CS)N)(=O)N[C@H](C(=O)NCC(=O)O)CC(O)=O</smiles> is A tripeptide composed of L-cysteine, L-aspartic acid and glycine joined in sequence by peptide linkages. Its functional parent is glycine. Its functional parent is L-aspartic acid. Its functional parent is L-cysteine. It is also related to or classified as tripeptide .
The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C[N+](C)(C)[C@@H](CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O</smiles> is an amino acid zwitterion that is the conjugate base of cationic diphthine, formed via deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as linoleoyl and oleoyl respectively. It derives from an oleic acid and a linoleic acid. It is a conjugate acid of a 1-linoleoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a tetradecasaccharide derivative in which two alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-xylosyl-(1->2)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine hexasaccharide. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>O1C23C4C5(C(C2C(C(O)C(O)C3)(C1=O)C)C(O)=O)CC(CC4O)C(C5)=C</smiles> is Gibberellin A50. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>P(OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)[C@@H](O)[C@@H](O)[C@@H]1O)(O)(=O)O</smiles> is A disaccharide phosphate consisting of a 6-O-phosphono-alpha-D-mannopyranose residue and a alpha-D-mannopyranose residue joined in sequence by a (1->2) glycosidic bond. It is also related to or classified as disaccharide phosphate, glycosylmannose.
The molecule <smiles>C=12N(C=NC1N(C(N(C2=O)CCCC[C@H](O)C)=O)C)C</smiles> is A 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (R)-configuration. A synthetic small molecule which was under development for the treatment of type 1 diabetes mellitus. It has the role of immunomodulator. It has the role of anti-inflammatory agent. It is also related to or classified as 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(C=C(O)C=C2)C(O)=O)CO</smiles> is A monohydroxybenzoic acid that is 2,5-dihydroxybenzoic acid in which the phenolic hydrogen at position 2 has been replaced by a beta-D-glucosyl residue. It has the role of Arabidopsis thaliana metabolite. Its functional parent is 2,5-dihydroxybenzoic acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>[H]C(CCCC)=CC(O)=O</smiles> is A heptenoic acid with the double bond at position 2. It is also related to or classified as heptenoic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a cholestanoid that is 5beta-cholestan-26-oic acid substituted by alpha-hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a dihydroxy monocarboxylic acid, a 7alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a cholestanoid. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>CN1[C@]2(CC[C@]1([H])[C@@]([C@](C2)(C3=CC=C(C=C3)F)[H])([H])C(=O)OC)[H]</smiles> is WIN-35428. It has the role of dopamine uptake inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1</smiles> is A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)diazepin-1-yl]propyl group at the N-10 position. It has the role of anxiolytic drug. It has the role of phenothiazine antipsychotic drug. It is also related to or classified as organofluorine compound . It is also related to or classified as phenothiazines, diazepine.
The molecule <smiles>CCS(=O)(=O)NCCS(=O)(=O)N[C@@H](C)C(=O)O</smiles> is N-({2-[(ethylsulfonyl)amino]ethyl}sulfonyl)-L-alanine. It is also related to or classified as sulfonamide . It is also related to or classified as L-alanine derivative.
The molecule <smiles>OCC(CCC([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of 2-hydroxymethylglutaric acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>N[C@H](Cc1ccc([O])cc1)C(O)=O</smiles> is D-tyrosinyl radical. Its functional parent is D-tyrosine. It is also related to or classified as tyrosinyl radical .
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->6)-D-GalpNAc. Its functional parent is alpha-L-Fucp-(1->3)-beta-D-GlcpNAc. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)CO</smiles> is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines. It has a role as an antiseptic drug. It is a member of benzyl alcohols and a dichlorobenzene.
The molecule <smiles>O1C2(O)C(C(OC(=O)C)CC1CC(O)CC(OC(CC3OC(O)(C(C=CC4OC(C2)C/C(/C4)=C/C(OC)=O)(C)C)C(OC(=O)/C=C/C=C/CCC)/C(/C3)=C/C(OC)=O)C(O)C)=O)(C)C</smiles> is Bryo 1. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C(/C=C/CCCCC)(=O)[O-]</smiles> is A monounsaturated fatty acid anion that is the conjugate base of (2E)-oct-2-enoic acid. Major species at pH 7.3. It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as monounsaturated fatty acid anion .
The molecule <smiles>S(CCCCCCN=C=S)C</smiles> is A isothiocyanate that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by isothiocyanato and methylsulfanyl groups. It has the role of EC 4.1.1.17 (ornithine decarboxylase) inhibitor. It has the role of Arabidopsis thaliana metabolite. It has the role of antineoplastic agent. It has the role of neuroprotective agent. It is also related to or classified as isothiocyanate . It is also related to or classified as methyl sulfide .
The molecule <smiles>OC[C@@H](O)[C@@H](O)CC(=O)C([O-])=O</smiles> is the conjugate base of 2-dehydro-3-deoxy-D-gluconic acid; major species at pH 7.3.  It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A branched trisaccharide that is alpha-lactose in which the hydroxy group at position 2 of the glucopyranose moiety has been glycosylated by an alpha-L-fucopyranosyl group. Its functional parent is alpha-lactose. Its functional parent is alpha-L-fucose. It is also related to or classified as trisaccharide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA.
The molecule <smiles>NC(=O)C([O-])=O</smiles> is A monocarboxylic acid anion arising from deprotonation of the carboxy group of oxamic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCCCCCCC(=O)CCCCC</smiles> is 2-hydroxy-6-(12-oxoheptadecyl)benzoic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>O1C23C4C5(C(C2C(CC(O)C3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C</smiles> is Gibberellin A76. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>N[C@@H](CCCNC(=N)NP(O)(O)=O)C(O)=O</smiles> is an arginine derivative that is L-arginine substituted by a phosphono group at N(omega)-position. It has the role of animal metabolite. It is a conjugate acid of N(omega)-phosphonato-L-arginine. It is also related to or classified as phosphoamino acid, phosphagen, non-proteinogenic L-alpha-amino acid, L-arginine derivative.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@H]4COP(=O)(O4)[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and imido groups of riboflavin cyclic-4',5'-phosphate; major species at pH 7.3. It is a conjugate base of a riboflavin cyclic 4',5'-phosphate.
The molecule <smiles>COc1c(O)ccc(CC=C)c1C</smiles> is A phenylpropanoid consisting of eugenol having a methyl substituent at the 3-position. Its functional parent is eugenol. It is also related to or classified as phenylpropanoid.
The molecule <smiles>C=1N=CC=CC1N2N=C(C(=C2)N(C(=O)CCSCCC(F)(F)F)CC)Cl</smiles> is A member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, chloro group and an ethyl{3-[(3,3,3-trifluoropropyl)sulfanyl]propanoyl}nitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has the role of insecticide. It is also related to or classified as tertiary carboxamide . It is also related to or classified as organic sulfide .   It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as pyrazoles, pyridines.
The molecule <smiles>CCCCCCCCCCCCCCCCC(OC)=O</smiles> is methyl heptadecanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC1=NNC(=NC1=O)SCC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2</smiles> is 2-[[(6-methyl-5-oxo-2H-1,2,4-triazin-3-yl)thio]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a monomethoxyflavone that is the 3'-O-methyl derivative of myricetin. It has a role as a metabolite. It is a pentahydroxyflavone, a monomethoxyflavone, a member of 3'-methoxyflavones and a 5'-hydroxy-3'-methoxyflavone. It derives from a myricetin. It is a conjugate acid of a laricitrin(1-).
The molecule <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion resulting from the removal of the three diphosphate OH groups of  ribavirin 5'-diphosphate. It is the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OC(CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O</smiles> is A (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid in which the chiral centre at position 17 has S-configuration. An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of (7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosapentaenoate. It is also related to or classified as (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-stearoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phosphoserine(1-) and a lysophosphatidylserine 18:0(1-). It is a conjugate base of a 1-stearoyl-sn-glycero-3-phosphoserine.
The molecule <smiles>O=C1N[C@@](O)(C(=O)N[C@]1(OC)CC(C)C)CC2=CC=CC=C2</smiles> is Lepistamide A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>ClC=1C=C(C(=O)NNC(=O)C=2C=CC=NC2)C=CC1</smiles> is 3-chloro-N'-(pyridin-3-ylcarbonyl)benzohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>ClC1=CN=C(N[C@H]2CC[C@H](N[C@H](C)COC)CC2)C=C1C3=CC=CC(NCC4(C#N)CCOCC4)=N3</smiles> is nVP-2 is a potent and selective ATP-competitive cyclin dependent kinase 9 (CDK9) probe. NVP-2 induces cell apoptosis. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl</smiles> is a carbamate ester that is 4-chlorobut-2-yn-1-yl ester of N-(3-chlorophenyl)carbamic acid. A herbicide, it is no longer approved for use within the European Community. It has a role as a herbicide. It is a carbamate ester, an acetylenic compound and a member of monochlorobenzenes.
The molecule <smiles>OC1=CC=CC2=NC3=C(C=CC=C3N=C12)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 6-hydroxyphenazine-1-carboxylic acid resulting from the deprotonation of the carboxy group; major microspecies at pH 7.3.  It is also related to or classified as aromatic carboxylate . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>O1[C@H](O[C@H]2[C@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H](O)[C@@H](O[C@H]3O[C@@H]([C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> is A trisaccharide consisting of two alpha-D-xylofuranose residues and a D-glucopyranose residue joined in sequence by two (1->3) glycosidic bonds. It is also related to or classified as trisaccharide.
The molecule <smiles>O(CC1=C(NS(=O)(=O)C(F)F)C([C@@H](C=2N=C(OC)C=C(OC)N2)O)=CC=C1)C</smiles> is A N-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]-6-(methoxymethyl)phenyl}-1,1-difluoromethanesulfonamide that has S configuration. It is also related to or classified as N-{2-[(4,6-dimethoxypyrimidin-2-yl)(hydroxy)methyl]-6-(methoxymethyl)phenyl}-1,1-difluoromethanesulfonamide .
The molecule <smiles>CCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O</smiles> is A polyunsaturated fatty acid that is octadecapentaenoic acid in which the five double bonds are located at positions 2, 4, 6, 8 and 10 (the all-trans-geoisomer). It has the role of human blood serum metabolite. It is also related to or classified as long-chain fatty acid . It is also related to or classified as polyunsaturated fatty acid, straight-chain fatty acid.
The molecule <smiles>C1=C[C@@](OC1=O)(CC(=O)O)Cl</smiles> is an optically active form of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid having R-configuration. It has a role as a bacterial metabolite. It is a conjugate acid of a (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetate.
The molecule <smiles>C1=CC(=C2C(=C1O)CC(=CCC[C@@]34[C@@H]([C@@H]2OC3=O)O4)C)O</smiles> is clavilactone A. Its functional parent is arnebinol A. It is also related to or classified as hydroquinones .