mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[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]1O</smiles> is A branched amino hexasaccharide compound consisting of the linear trisaccharide beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine in which the mannosyl residue has a beta-D-xylosyl residue attached at position 2 as well as two alpha-D-mannosyl residues at positions 3 and 6.  It is also related to or classified as alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as amino sugar, high-mannose oligosaccharide, amino hexasaccharide, glucosamine oligosaccharide.
The molecule <smiles>CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)O</smiles> is a member of the class of ureas that is 1-methylurea substituted by a hydroxy group at position 1 and a 3,4-dichlorophenyl group at position 3. It is a dichlorobenzene and a member of phenylureas.
The molecule <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5(C4[C@@](C3=C1)(C=CC5)C)C)=O</smiles> is (1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCNCCCCCCCC</smiles> is A secondary amine in which the two alkyl substituents are specified as octyl. It is also related to or classified as secondary amine .
The molecule <smiles>C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(O)=O)[C@H](O)[C@@H]1O</smiles> is an alpha,beta-unsaturated ester resulting from the formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic acid with the carboxy group of (2E)-4-[(2S)-tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoic acid in which the tetrahydropyranyl ring is substituted at positions 3 and 4 by hydroxy groups and at position 5 by a {(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl group. Originally isolated from the Gram-negative bacterium Pseudomonas fluorescens, it is used as a topical antibiotic for the treatment of Gram-positive bacterial infections. It has the role of antibacterial drug. It has the role of protein synthesis inhibitor. It has the role of bacterial metabolite. It is a conjugate acid of mupirocin(1-).   It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as monocarboxylic acid, triol, oxanes, alpha,beta-unsaturated carboxylic ester.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-glucose. Its functional parent is beta-L-fucose. It is also related to or classified as glycosylglucose.
The molecule <smiles>[O-][N+](=O)c1ccc2ccccc2c1</smiles> is A mononitronaphthalene carrying a nitro group at position 2. It is also related to or classified as mononitronaphthalene.
The molecule <smiles>O=C1C=2OC([C@H]3CC[C@](C=C3C2C(=O)C=4C1=C(O)C(=C(O)C4)C)(O)C)(C)C</smiles> is Naphterpin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-12-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-12-hydroxydodec-2-enoic acid. It is a conjugate acid of an oscr#19(1-).
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC([O-])=O)[C@@H](O)CC1=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an L-glucofuranose that has alpha configuration at the anomeric centre. It is also related to or classified as L-glucofuranose .
The molecule <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C\C(=C\C(OCCCCCCCCC([O-])=O)=O)\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O</smiles> is A monocarboxylic acid anion that is the conjugate base of mupirocin obtained by the deprotonation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4[C@@]3(CCCC4)C</smiles> is a steroid comprising androstane having a C=C double bond at the 16(17)-position. It derives from a hydride of an androstane.
The molecule <smiles>CCOP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of ethyl phosphate arising from deprotonation of both OH groups of the phosphate. It has the role of metabolite. It has the role of epitope. It has the role of phosphoantigen. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CN)C(C[C@@H](C(=O)O)N)Cl</smiles> is an L-lysine derivative that is L-lysine substituted by a chloro group at position 4. It is a non-proteinogenic alpha-amino acid, an organochlorine compound and a L-lysine derivative. It is a tautomer of a 4-chloro-L-lysine zwitterion.
The molecule <smiles>S(O)(=O)(=O)N[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](OC1O)COS(O)(=O)=O</smiles> is (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid. It is also related to or classified as carbohydrate sulfate, disaccharide derivative.
The molecule <smiles>C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is A glycosylglucose in which an alpha-D-glucopyranose residue is linked to a D-glucopyranose residue by a (1->2) glycosidic bond. It is also related to or classified as glycosylglucose.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@@H](O)C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1</smiles> is A hexahydroxy steroidal lactone obtained by hydrolysis of ouabain. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a conjugate acid of ouabagenin(1-).  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 11alpha-hydroxy steroid, 19-hydroxy steroid, 14beta-hydroxy steroid, 5beta-hydroxy steroid, 1-hydroxy steroid.
The molecule <smiles>C1=CC=C(C(=C1)/C=C/C(=O)C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of trans-2-carboxybenzylidenepyruvic acid. It derives from a pyruvate.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-mannose. Its functional parent is N-acetyl-alpha-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, glycosylglucose derivative.
The molecule <smiles>[O-][N+](=O)c1cccc2cccc([N+]([O-])=O)c12</smiles> is A dinitronaphthalene carrying nitro groups at positions 1 and 8. It is also related to or classified as dinitronaphthalene.
The molecule <smiles>O[C@H]1C[C@H]([C@]2([C@@](C1)(CC[C@]3([C@]4(CC[C@@H]([C@]4(C[C@H]([C@]23[H])O)C)C5COC(C5)=O)O)[H])O)CO)O</smiles> is A hexahydroxy steroidal lactone that is the 20,22-dihydro derivative of ouabagenin. Its functional parent is ouabagenin.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 11alpha-hydroxy steroid, 19-hydroxy steroid, 14beta-hydroxy steroid, 5beta-hydroxy steroid, 1-hydroxy steroid.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC([O-])=O)C([O-])=O</smiles> is conjugate base of S-sulfanylglutathione having both carboxy groups in anionic form and a protonated primary amino group. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose consisting of beta-D-mannopyranose and D-mannopyranose residues joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as glycoside .
The molecule <smiles>COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=C(C=N3)F)CC4=CC=CC=C4F)N</smiles> is a pyrazolopyridine that is 5-fluoro-1H-pyrazolo[3,4-b]pyridine in which the amino hydrogen at position 1 has been substituted by a 2-fluorobenzyl group and the hydrogen at position 3 has been substituted by a 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl group. It is a soluble guanylate cyclase stimulator, used for treatment of chronic heart failure. It has a role as a soluble guanylate cyclase activator, a vasodilator agent and an antihypertensive agent. It is an aminopyrimidine, a pyrazolopyridine, a carbamate ester and an organofluorine compound.
The molecule <smiles>CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O</smiles> is A thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-hydroxy-2-methylthieno[2,3-e][1,2]thiazine-3-carboxylic acid 1,1-dioxide with the amino group of 2-aminopyridine.  Used for the treatment of pain and inflammation in osteoarthritis and rheumatoid arthritis. It is also indicated for short term treatment of acute musculoskeletal disorders including strains, sprains and other soft-tissue injuries. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as pyridines, thienothiazine, heteroaryl hydroxy compound.
The molecule <smiles>COc1c(O)cc2O[C@@H]([C@@H](O)C(=O)c2c1O)c1ccc(O)c(O)c1</smiles> is A pentahydroxyflavanone that is (+)-taxifolin substituted by a methoxy group at position 6. It has the role of plant metabolite. Its functional parent is (+)-taxifolin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as pentahydroxyflavanone .  It is also related to or classified as dihydroflavonols . It is also related to or classified as monomethoxyflavanone, 3'-hydroxyflavanones.
The molecule <smiles>C=12C=C(C=C(C1C(C(=C(O2)C=3C=C(C(=C(C3)O)O)O)O)=O)O)OC</smiles> is A monomethoxyflavone that is myricetin in which the hydroxy group at position 7 is substituted by a methoxy group. It has the role of plant metabolite. Its functional parent is myricetin. It is also related to or classified as monomethoxyflavone . It is also related to or classified as pentahydroxyflavone.
The molecule <smiles>C(=O)(C1=C(C=CC(=C1)Cl)Cl)O</smiles> is A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 5 are substituted by chloro groups.  It is also related to or classified as dichlorobenzene . It is also related to or classified as chlorobenzoic acid.
The molecule <smiles>CC(=O)NCCCC[C@H]([NH2+]Cc1c(COP([O-])([O-])=O)c[nH+]c(C)c1[O-])C([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has the role of epitope. It has the role of antigen. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A D-altrofuranose that has alpha configuration at the anomeric centre. It is also related to or classified as D-altrofuranose .
The molecule <smiles>C1C[C@H](C=C[C@H]1CC(=O)C(=O)[O-])O</smiles> is a tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=CC4)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> is Boydine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CCC([H])=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 5, 8, 11 and 14. It is also related to or classified as icosatetraenoic acid .
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](OP(OC[C@H]4O[C@@H](N5C=6N=CN=C(N)C6N=C5)[C@H]7[C@@H]4OP([O-])(=O)O7)(=O)[O-])[C@H]3O</smiles> is A linear 5'-hydroxy-diadenylate with a cyclic 2',3' phosphate terminus; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion, adenyl ribonucleotide, cyclic oligonucleotide.
The molecule <smiles>CC[Hg]Cl</smiles> is A highly toxic organomercury compound which is used as a fungicide for treating seeds. It has the role of fungicide. It is also related to or classified as chlorine molecular entity, organomercury compound.
The molecule <smiles>C1[C@@]2([H])[C@@](CO[C@@H]2C=3C=CC4=C(C3)OCO4)([H])[C@H](O1)C5=CC6=C(C=C5O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OCO6</smiles> is A disaccharide derivative that is sesaminol in which the hydroxy group at position 5 has been substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group. It is a metabolite found in sesame seeds. It has the role of plant metabolite. Its functional parent is sesaminol. It is also related to or classified as gentiobioside . It is also related to or classified as benzodioxoles, furofuran, disaccharide derivative.
The molecule <smiles>CC(CC(=O)C(=O)O)O</smiles> is a 2-oxo monocarboxylic acid and a 4-hydroxy monocarboxylic acid. It has a role as an Escherichia coli metabolite. It derives from a valeric acid. It is a conjugate acid of a 4-hydroxy-2-oxopentanoate.
The molecule <smiles>C1(=C(C=CC2=C1C(C3=C(C=C(C(=C3C2=O)C4=C(C=C5C(C=6C=CC(=C(C6C(C5=C4O)=O)O)[O-])=O)C)C)O)=O)[O-])O</smiles> is A phenolate anion that is the dianion of cladofulvin, obtained from the deprotonation of the 6 and 7'-hydroxy groups. Major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@]3(O[C@@]4(COP(=O)([O-])O[C@@]5([C@](O[C@@](N6C=7N=CN=C(N)C7N=C6)([C@@H]5O)[H])(COP(=O)([O-])O[C@@]8([C@](O[C@@](N9C=%10N=CN=C(N)C%10N=C9)([C@@H]8O)[H])(COP(=O)([O-])O[C@@]%11([C@](O[C@@](N%12C=%13N=CN=C(N)C%13N=C%12)([C@@H]%11O)[H])(COP(=O)([O-])O[C@]4([C@H]3O)[H])[H])[H])[H])[H])[H])[H])[H])[H]</smiles> is cyclic tetraadenylate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion, adenyl ribonucleotide, cyclic oligonucleotide.
The molecule <smiles>C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)N7CCCCC7.Cl</smiles> is A hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of its trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as hydrochloride.
The molecule <smiles>C1[C@@]2([H])[C@@](CO[C@@H]2C=3C=CC4=C(C3)OCO4)([H])[C@H](O1)C5=CC6=C(C=C5O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OCO6</smiles> is A beta-D-glucoside that is sesaminol in which the hydroxy group at position 5 is substituted by a beta-D-glucopyranoside group. A metabolite found in sesame seeds. It has the role of plant metabolite. Its functional parent is sesaminol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as benzodioxoles, furofuran.
The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)C(=O)O</smiles> is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A15(2-) (diacid form).
The molecule <smiles>OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C([O-])=O</smiles> is the monocarboxylate anion of cromoglycic acid. It is a conjugate acid of cromoglycate(2-). It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>O=C1N[C@H](C(=O)N(C1=CC2=CC=CC=C2)C)CC3=CC=CC=C3</smiles> is Diphenylalazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC(=O)N(C1=CC=CC=C1COC2=NC(=C(C=C2Cl)Cl)Cl)OC</smiles> is a carbamate ester that is the methyl ester of methoxy(2-{[(3,5,6-trichloropyridin-2-yl)oxy]methyl}phenyl)carbamic acid. A methoxycarbanilate fungicide used on rice and other crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a carbamate ester, an aromatic ether, a chloropyridine, a methoxycarbanilate strobilurin antifungal agent and a carbanilate fungicide.
The molecule <smiles>C1(=C(C=CC2=C1C(C3=C(C=C(C(=C3C2=O)C4=C(C=C5C(C=6C=CC(=C(C6C(C5=C4O)=O)O)O)=O)C)C)O)=O)O)O</smiles> is A bianthracene homodimer composed of two nataloe-emodin moieties linked by an aryl-aryl bond. It is a secondary metabolite isolated from the fungal tomato pathogen Cladosporium fulvum. It has the role of biological pigment. It has the role of fungal metabolite. Its functional parent is nataloe-emodin. It is a conjugate acid of cladofulvin(2-). It is also related to or classified as bianthracenes, polyphenol, trihydroxyanthraquinone.
The molecule <smiles>c1cc2nc(c1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1</smiles> is A cyclic sexipyridine in which six unsubstituted pyridine units are linked by six 2:6'-linkages. It is also related to or classified as cyclic sexipyridine.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@]3(O[C@@]4(COP(=O)([O-])O[C@@]5([C@](O[C@@](N6C=7N=CN=C(N)C7N=C6)([C@@H]5O)[H])(COP(=O)([O-])O[C@@]8([C@](O[C@@](N9C=%10N=CN=C(N)C%10N=C9)([C@@H]8O)[H])(COP(=O)([O-])O[C@@]%11([C@](O[C@@](N%12C=%13N=CN=C(N)C%13N=C%12)([C@@H]%11O)[H])(COP(=O)([O-])O[C@@]%14([C@](O[C@@](N%15C=%16N=CN=C(N)C%16N=C%15)([C@@H]%14O)[H])(COP(=O)([O-])O[C@@]%17([C@](O[C@@](N%18C=%19N=CN=C(N)C%19N=C%18)([C@@H]%17O)[H])(COP(=O)([O-])O[C@]4([C@H]3O)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H]</smiles> is cyclic hexaadenylate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion, adenyl ribonucleotide, cyclic oligonucleotide.
The molecule <smiles>C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C([O-])=O</smiles> is A retinoate that is the conjugate base of 9-cis-retinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of keratolytic drug. It has the role of retinoid X receptor agonist. It is also related to or classified as retinoate .
The molecule <smiles>O([C@H](CO)COP(OCC[N+](C)(C)C)(=O)[O-])C(=O)CCCCCCCC([H])=O</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as 9-oxononanoyl. It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C(=O)(C1=C(C=CC(=C1)Cl)Cl)OC</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of 2,5-dichlorobenzoic acid with methanol. It as used as a plant growth regulator and fungicide for grafting of grapevines. It has the role of plant growth regulator. It has the role of antifungal agrochemical. Its functional parent is 2,5-dichlorobenzoic acid. It is also related to or classified as dichlorobenzene . It is also related to or classified as methyl ester .
The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(C[C@H](O)[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C</smiles> is 11-hydroxychevalone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1(=C(C=CC2=C1C(C=3C(=CC(=CC3C2=O)C)O)=O)[O-])O</smiles> is A phenolate anion that is the conjugate base of nataloe-emodin, obtained by deprotonation of the phenolic hydroxy group at position 2. Major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA(4-).
The molecule <smiles>O=C1C=2OC([C@H]3CCC(=C[C@@H]3C2C(=O)C=4C1=C(O)C=C(O)C4)C)(C)C</smiles> is 7-demethylnaphterpin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[C@]123[C@H](C[C@](C[C@H]([C@@]([C@@]1(CCC2)[H])(C(CC3)C)C)O)(C)C=C)C</smiles> is A tricyclic diterpenoid which is an intermediate in the biosynthetic pathway leading to the synthesis of the antibiotic, pleuromutilin. It is also related to or classified as organic hydroxy compound, olefinic compound, tricyclic diterpenoid.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(CCCC=O)=O)CO</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as 5-oxovaleroyl. It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O</smiles> is 1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine. It has the role of central nervous system stimulant. It is a conjugate acid of 8-chlorotheophylline(1-).  It is also related to or classified as organochlorine compound . It is also related to or classified as purines.
The molecule <smiles>c1ccc(nc1)-c1cccc(n1)-c1cccc(n1)-c1cccc(n1)-c1cccc(n1)-c1ccccn1</smiles> is A linear sexipyridine in which six unsubstituted pyridine units are linked by five 2:6'-linkages. It is also related to or classified as linear sexipyridine.
The molecule <smiles>C1(=C(C=CC2=C1C(C=3C(=CC(=CC3C2=O)C)O)=O)O)O</smiles> is A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 2, and 8 and by a methyl group at position 6. It is isolated from the leaves of Picramnia sellowii and Picramnia latifolia plants. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of plant metabolite. It is a conjugate acid of nataloe-emodin(1-). It is also related to or classified as trihydroxyanthraquinone.