mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H]1(C(O[C@@]2([C@](O)([C@@]34[C@H](O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)[C@@](COC(C5=C(C1C)C=CN=C5)=O)(C)O4)C)[H])=O)C</smiles> is A sesquiterpene alkaloid with formula C36H45NO17, that is isolated from the root bark of Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as macrolide .   It is also related to or classified as acetate ester . It is also related to or classified as pyridine alkaloid, sesquiterpene alkaloid, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>CC(C)[C@@H](C(=O)OCC1=C2C(=CC(=C1)[N+](=O)[O-])COCO2)NC(=O)C3=CC=CC=C3Cl</smiles> is (2S)-2-[[(2-chlorophenyl)-oxomethyl]amino]-3-methylbutanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester. It is also related to or classified as secondary carboxamide .
The molecule <smiles>CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3</smiles> is a sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and an acetlyoxy group at position 8. Isolated from Zaluzania triloba and Laurus nobilis, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a gamma-lactone, a sesquiterpene lactone, an organic heterotricyclic compound, an acetate ester and a guaiane sesquiterpenoid.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A cellotriose with a alpha-configuration at the anomeric position. It is also related to or classified as cellotriose .
The molecule <smiles>C1=CC=C(C(=C1)C=CC(=O)NC2=CN=CC=C2)[N+](=O)[O-]</smiles> is 3-(2-nitrophenyl)-N-(3-pyridinyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H]2[C@H](O)[C@H](O[C@@H](O)[C@H]2O)CO)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)CO</smiles> is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-D-Manp in which the carbon bearing the anomeric hydroxy group has beta- configuration. It is also related to or classified as alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-D-Manp .
The molecule <smiles>O=C(O)C=1OC=C(C2=CC(OC)=CC(=C2)O)[C@@H](C1)C</smiles> is Penipyranicin A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)NCCO</smiles> is an N-acylethanolamine compound formed by a condensation of prostaglandin F2alpha and ethanolamine. Its functional parent is prostaglandin F2alpha. It is also related to or classified as prostaglandins Falpha . It is also related to or classified as N-acylethanolamine .
The molecule <smiles>CC(=O)N[C@@H](C[S@@](=O)CC=C)C(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of N-acetylalliin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylalliin.
The molecule <smiles>CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O</smiles> is resorcinol substituted at position 5 by a pentadecyl chain. It has a role as an EC 1.1.5.3 (glycerol-3-phosphate dehydrogenase) inhibitor.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(=O)(=O)[O-])[H])[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)O)[H])C</smiles> is 3alpha-sulfoglycodeoxycholate(2-). It is also related to or classified as bile acid sulfate conjugate, bile acid glycine conjugate.
The molecule <smiles>CC(NCCC(O)=O)C(O)=O</smiles> is beta-alanopine. Its functional parent is propionic acid. It is also related to or classified as amino dicarboxylic acid.
The molecule <smiles>C1CSCCN1</smiles> is A saturated organic heteromonocyclic parent that is an analogue of morpholine where the oxygen atom is replaced by sulfur. It is also related to or classified as saturated organic heteromonocyclic parent, thiomorpholines.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@@H]%11O)CO)CO</smiles> is A polysaccharide consisting of alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the hydroxy group at position 6 of the beta-D-Manp group is substituted by an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-]-alpha-D-Manp group. It is also related to or classified as polysaccharide .
The molecule <smiles>CN(C)S(=O)(=O)C1=CC2=C(C=C1)NC(=O)C2=CC3=CC4=C(N3)CCCC4</smiles> is a member of the class of oxindoles that is 3-methyleneoxindole in which the hydrogeh at position 5 has been replaced by a dimethylaminosulfonyl group and in which one of the hydrogens of the methylene group has been replaced by a 4,5,6,7-tetrahydro-indol-2-yl group. It is a specific inhibitor of Src family kinase. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an Aurora kinase inhibitor and an antineoplastic agent. It is a member of oxindoles and a sulfonamide.
The molecule <smiles>CC(C)N</smiles> is a member of the class of alkylamines that is propane carrying an amino group at position 2. It is a member of alkylamines and a primary aliphatic amine. It is a conjugate base of an isopropylaminium.
The molecule <smiles>CCCCCCCCCCC(O)CC</smiles> is A secondary alcohol that is tridecane substituted by a hydroxy group at position 3.  It is also related to or classified as secondary alcohol . It is also related to or classified as tridecanol.
The molecule <smiles>OS(=O)(=O)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is the arenesulfonic acid that is benzenesulfonic acid with three nitro substituents in the 2-, 4- and 6-positions. It has the role of reagent. It has the role of epitope. It has the role of explosive. It is also related to or classified as arenesulfonic acid, C-nitro compound.
The molecule <smiles>CCC1=NC2=C(C3=C(S2)CCCC3)C(=N1)SCC(=O)NCC4=CC=CO4</smiles> is 2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thio]-N-(2-furanylmethyl)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1[O-]</smiles> is A phenolate anion that is the conjugate base of sulochrin, obtained by deprotonation of one of the phenolic hydroxy groups; major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)C1O)[C@H](O)CO</smiles> is the furanose form of D-glucose. It is also related to or classified as D-glucose .
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@@](C(=O)N1)(CN)O)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of (2S,5S)-5-(aminomethyl)-5-hydroxy-6-oxopiperidine-2-carboxylic acid (tabtoxinine-delta-lactam) with the amino group of L-threonine. It is a L-threonine derivative, a member of piperidones, a delta-lactam, a tertiary alcohol, a primary amino compound, a secondary alcohol and a dipeptide. It derives from a tabtoxinine-delta-lactam.
The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O</smiles> is a 5-deoxyribose phosphate consisting of 5-deoxy-alpha-D-ribose having the phospho group located at the 1-position. It derives from an alpha-D-ribose 1-phosphate and a 5-deoxy-alpha-D-ribofuranose. It is a conjugate acid of a 5-deoxy-alpha-D-ribose 1-phosphate(2-).
The molecule <smiles>CCCCCCCCCCCC(C)O</smiles> is A secondary alcohol that is tridecane substituted by a hydroxy group at position 2. It has the role of insect attractant. It has the role of pheromone. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as tridecanol.
The molecule <smiles>O=C1NC(O)(C(C)C)C2C1(O2)C(=O)C(O)(CCCCCC)C</smiles> is Euvesperin A. It is also related to or classified as azetidine-2-carboxylic acid . It is also related to or classified as organonitrogen heterocyclic compound.
The molecule <smiles>O1[C@@]([C@H](O)[C@@H](O)[C@@H]1O)([C@H](O)CO)[H]</smiles> is A D-glucofuranose that has beta- configuration at the anomeric centre. It is also related to or classified as D-glucofuranose .
The molecule <smiles>CCCCCCCCCCCCC</smiles> is A straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as Abelmoschus esculentus. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C(CCC5=C(C=CC=N5)C(=O)OC[C@@]3(O4)C)(C)OC(=O)C6=CC=CC=C6)(C)O)OC(=O)C)OC(=O)C)OC(=O)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
The molecule <smiles>C1CCC2=C([C@H](C1)C(=O)N)NC3=C2C=C(C=C3)Cl</smiles> is an organic heterotricyclic compound resulting from the formal fusion of the 2-3 bond of 5-chloroindole with the 2-3 bond of cycloheptanecarboxamide (the S enantiomer). It is a potent, cell-permeable, metabolically stable and selective inhibitor of the deacetylase SIRT1. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is an aromatic compound, an organic heterotricyclic compound, an organochlorine compound and a primary carboxamide.
The molecule <smiles>[C@H]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C5=C([C@H]1C)C=CN=C5)=O)(C)O4)C)[H])=O)C</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as macrolide .   It is also related to or classified as acetate ester . It is also related to or classified as pyridine alkaloid, sesquiterpene alkaloid, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)C(OC)=O</smiles> is A carbohydrate acid ester resulting from the formal condensation of the carboxy group of D-glucuronic acid with methanol. It is also related to or classified as methyl ester . It is also related to or classified as carbohydrate acid ester.
The molecule <smiles>COC1=C(C=CC(=C1)C=NO)OCC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is 3-methoxy-4-[(4-nitrobenzyl)oxy]benzaldehyde oxime. It is also related to or classified as aldoxime . It is also related to or classified as aromatic ether, C-nitro compound.
The molecule <smiles>C(CC/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)CCO</smiles> is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and one of the methyl hydrogens at position 20 replaced by a hydroxy group. It is a leukotriene, a long-chain fatty acid, a secondary alcohol, a primary alcohol, an oxo fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 12-oxo-20-hydroxyleukotriene B4(1-).
The molecule <smiles>CC1=CC(=C(C=C1)C2=N[C@@](C(=O)N2)(C)C(C)C)C(=O)OC</smiles> is a methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has S configuration. It derives from a 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid. It is an enantiomer of a methyl 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate.
The molecule <smiles>CCCCCCC(O)CCCCC</smiles> is A secondary alcohol that is dodecane substituted by a hydroxy group at position 6.  It is also related to or classified as secondary alcohol . It is also related to or classified as dodecanol.
The molecule <smiles>[C@@]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(=O)C)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C5=C([C@H]1C)C=CN=C5)=O)(C)O4)C)[H])=O)(C)O</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as macrolide .   It is also related to or classified as acetate ester . It is also related to or classified as pyridine alkaloid, sesquiterpene alkaloid, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of UTP; major species present at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UTP.
The molecule <smiles>[C@@]1(C(O[C@@]2([C@](O)([C@@]34[C@H](OC(C)=O)[C@@]([H])([C@H]([C@H]([C@@]3([C@@H](OC(C=5C=CC=CC5)=O)[C@H]2OC(C)=O)COC(=O)C)OC(=O)C)OC(C)=O)[C@@](COC(C6=C([C@H]1C)C=CN=C6)=O)(C)O4)C)[H])=O)(C)O</smiles> is A sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as macrolide .    It is also related to or classified as acetate ester . It is also related to or classified as pyridine alkaloid, sesquiterpene alkaloid, benzoate ester, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)C(=O)CC[C@@]34[H])[C@@]1([H])CC[C@@H](O)C2</smiles> is 19-norandrosterone. It has the role of metabolite. It is also related to or classified as 17-oxo steroid .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(OC)=O</smiles> is A methyl D-glucopyranuronate in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucuronic acid. It is also related to or classified as methyl D-glucopyranuronate .
The molecule <smiles>CCCCCCCCC(O)CCC</smiles> is A secondary alcohol that is dodecane substituted by a hydroxy group at position 4.  It is also related to or classified as secondary alcohol . It is also related to or classified as dodecanol.
The molecule <smiles>C(COC(=O)CCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid anion that is the conjugate base of O-succinyl-L-homoserine having anionic carboxy groups and a protonated amino group; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of an O-succinyl-L-homoserine.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O</smiles> is A linear amino trisaccharide consisting of a beta-D-galactosyl residue linked (1->3) to an N-acetyl-D-glucosaminyl residue, which is in turn linked (1->3) to N-acetyl-D-glucosamine at the reducing end. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>OCC(O)COc1ccc(Cl)cc1</smiles> is glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm. It has the role of antibacterial drug. It has the role of muscle relaxant. It has the role of antifungal drug.   It is also related to or classified as glycol . It is also related to or classified as propane-1,2-diols, monochlorobenzenes.
The molecule <smiles>COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O)OC</smiles> is a methoxyisoflavone that is tectorigenin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a tectorigenin.
The molecule <smiles>CCCCCCCCCCCC[C@@H](C(=O)[O-])O</smiles> is a (2S)-2-hydroxy fatty acid anion that is the conjugate base of (2S)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a (2S)-2-hydroxy monocarboxylic acid anion and a 2-hydroxymyristate. It is a conjugate base of a (2S)-2-hydroxytetradecanoic acid. It is an enantiomer of a (2R)-2-hydroxytetradecanoate.
The molecule <smiles>O=C(O)CCCCCCCCC(=O)OCC(C)(C)CO</smiles> is neopentyl glycol sebacate. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a plant metabolite. It is a lysophosphatidylethanolamine 16:0 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from a hexadecanoic acid. It is a tautomer of a 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)CO)O)O</smiles> is a amino tetrasaccharide comprising D-GalNAc having a beta-D-GlcNAc residue at the 6-position and a alpha-Neu5Ac-(2->3)-beta-D-Gal residue at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCC(O)CC</smiles> is A secondary alcohol that is dodecane substituted by a hydroxy group at position 3.  It is also related to or classified as secondary alcohol . It is also related to or classified as dodecanol.
The molecule <smiles>C1=C2C(=CC3=C1C=CC=C3)C4=C(C=C2)C=CC=C4O</smiles> is A member of the class of tetraphenes that is tetraphene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a urinary hydroxylated metabolite of tetraphene (benzo[a]anthracene). It has the role of human xenobiotic metabolite. It is also related to or classified as phenols . It is also related to or classified as tetraphenes.
The molecule <smiles>COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(O)=O)=N1</smiles> is A member of the class of benzoic acids that is benzoic acid substituted by (4,6-dimethoxypyrimidin-2-yl)oxy groups at positions 2 and 6. Its sodium salt is used as a broad spectrum post emergent herbicide for the control of grasses, sedges and broadleaf weeds in rice crops. It has the role of herbicide. It is a conjugate acid of bispyribac(1-). It is also related to or classified as benzoic acids, monocarboxylic acid, aromatic ether, pyrimidines.
The molecule <smiles>O([C@H]1O[C@@H]([C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1NC(=O)C)CO)[C@@H]3[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]3O)CO)O</smiles> is A beta-D-Galp-(1->3)-D-GalpNAc-(1->3)-D-GalpNAc in which both of the N-acetylgalactose units have alpha configuration at position 1. It is also related to or classified as beta-D-Galp-(1->3)-D-GalpNAc-(1->3)-D-GalpNAc .
The molecule <smiles>OCC(Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O</smiles> is A serine derivative having a 2,4-dinitrophenyl substituent on nitrogen. Its functional parent is serine. It is also related to or classified as serine derivative, C-nitro compound, non-proteinogenic alpha-amino acid.
The molecule <smiles>CCCCCCCCCCC(C)O</smiles> is A secondary alcohol that is dodecane substituted by a hydroxy group at position 2.  It is also related to or classified as secondary alcohol . It is also related to or classified as dodecanol.
The molecule <smiles>C1=CC(=CC=C1/C=C\\C2=CC3=C(C=C2)O[C@H]([C@@H]3C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O</smiles> is a stilbenoid that is the (2R,3R)-cis-stereoisomer of delta-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2S,3S)-cis-delta-viniferin.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O</smiles> is a fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of dopamine. Synthesised in catecholaminergic neurons, it crosses the blood-brain barrier and might be considered as a carrier of dopamine into the brain. It is a transient receptor potential vanilloid type 1 (TRPV1) receptor agonist. It has a role as a TRPV1 agonist. It is a fatty amide, a secondary carboxamide and a member of catechols. It derives from a dopamine and an oleic acid.
The molecule <smiles>CCCCCC[C@H](C/C=C\\CCCCCCCC(=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)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 (9Z,12R)-12-hydroxyoctadec-9-enoic (ricinoleic) acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a ricinoleic acid. It is a conjugate acid of a (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-).
The molecule <smiles>O=C1N([C@H](C(=O)NC1=C)[C@H](OC)C)C</smiles> is Cyclo(dehydroalanyl-N,O-dimethylthreonyl). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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 glycosylglucose consisting of a beta-D-galactopyranose residue and a D-glucopyranose residue joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as glycosylglucose.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)NCCO</smiles> is an N-acylethanolamine compound formed by a condensation of prostaglandin H2 and ethanolamine. Its functional parent is prostaglandin H2. It is also related to or classified as prostaglandins H . It is also related to or classified as N-acylethanolamine .
The molecule <smiles>COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of methyl L-phenylalaninate. Commonly used as an artificial sweetener. It has a role as a sweetening agent, a nutraceutical, a micronutrient, a xenobiotic, an environmental contaminant, an apoptosis inhibitor and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is a dipeptide, a carboxylic acid and a methyl ester. It derives from a L-aspartic acid and a methyl L-phenylalaninate.
The molecule <smiles>CNCC/C=C\\1/C2=CC=CC=C2COC3=CC=CC=C31</smiles> is a dibenzooxepine resulting from the demethylation of the antidepressant doxepin. It is the active metabolite of doxepin. It has a role as an antidepressant and a drug metabolite. It is a cyclic ether, a dibenzooxepine and a secondary amino compound.
The molecule <smiles>CCCCCC(O)CCCCC</smiles> is A secondary alcohol that is undecane substituted by a hydroxy group at position 6.  It is also related to or classified as secondary alcohol . It is also related to or classified as undecanol.