mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC</smiles> is an acylcholine in which the acyl group specified is sinapoyl. It has a role as a photosynthetic electron-transport chain inhibitor, an antioxidant and a plant metabolite. It derives from a trans-sinapic acid.
The molecule <smiles>NC1=NC(NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)[C@H]3O)=O</smiles> is A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of 2-oxo-ATP; major microspecies at pH 7.3. It is also related to or classified as nucleoside 5'-triphoshate(4-) .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(OC2=C1C=CC(=C2)OC(=O)C)(C)C)C3=CC=C(C=C3)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by a methyl groups at positions 2, 2 and 4 and a 4-methoxyphenyl group at position 3 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene.
The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is (8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-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[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSCC(O)=O</smiles> is A sulfur-containing carboxylic consisting of thioglycolic acid carrying an S-methyl substituent. It has the role of xenobiotic metabolite. Its functional parent is thioglycolic acid. It is a conjugate acid of (methylthio)acetate.   It is also related to or classified as methyl sulfide . It is also related to or classified as monocarboxylic acid, sulfur-containing carboxylic acid.
The molecule <smiles>C12=C(C=CC(=C1N=CC=C2)OCC(=O)O)Cl</smiles> is A member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a carboxymethoxy group at position 8. It has the role of herbicide safener.    It is also related to or classified as organochlorine compound . It is also related to or classified as monocarboxylic acid, quinolines, aromatic ether.
The molecule <smiles>O(C[C@H]([C@@H]([C@H](C(O)=O)O)O)O)P(O)(=O)O</smiles> is an aldonic acid phosphate that is D-xylonic acid carrying a single phosphate group at the 5-position. Its functional parent is D-xylonic acid. It is a conjugate acid of 5-phospho-D-xylonate (3-). It is also related to or classified as aldonic acid phosphate, xylonic acid derivative.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is 2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCOC(=O)C1=CC=C(C=C1)O</smiles> is the benzoate ester that is the propyl ester of 4-hydroxybenzoic acid. Preservative typically found in many water-based cosmetics, such as creams, lotions, shampoos and bath products. Also used as a food additive. It has a role as an antifungal agent and an antimicrobial agent. It is a benzoate ester, a member of phenols and a paraben. It derives from a propan-1-ol and a 4-hydroxybenzoic acid.
The molecule <smiles>O=C1NC(C(=O)N(C1(O)CC=2C3=C(C=CC=C3)NC2)OC)CO</smiles> is Oidioperazine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#32, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>C[S+](CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is the S-adenosyl derivative of methioninamine. It acts as the aminopropyl donor in the biosynthesis of the polyamines, spermidine and spermine. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human urinary metabolite. It has the role of rat metabolite. Its functional parent is 3-methylthiopropylamine. It is also related to or classified as adenosines, sulfonium compound.
The molecule <smiles>CC(=O)C1=CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C</smiles> is a triterpenoid saponin of the class of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin and a methyl ketone.
The molecule <smiles>O=C1O[C@H](CCCC(=O)[C@@H](O)[C@@H](CC=CC2=C1C(O)=CC(=C2OC)OC)O)C</smiles> is Hamigeromycin C. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O</smiles> is A leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an L-cystein-S-yl group at position 6 (6R). Its functional parent is icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of leukotriene E4(1-). It is also related to or classified as leukotriene .  It is also related to or classified as secondary alcohol . It is also related to or classified as L-cysteine thioether, amino dicarboxylic acid, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1N2CN3CN1C[N+](C2)(C3)C/C=C/Cl.[Cl-]</smiles> is a quaternary ammonium salt derived from hexamethylenetetramine; used as a preservative in many cosmetics and industrial substances. Also acts as a disinfectant and allergenic agent. It has a role as a disinfectant, an antibacterial agent, a hapten and an allergen. It is a quaternary ammonium salt and an organochlorine compound. It derives from a hexamethylenetetramine.
The molecule <smiles>COP(=S)(OC)SCn1nnc2ccccc2c1=O</smiles> is A member of the class of  benzotriazines that is  1,2,3-benzotriazine substituted by an oxo group at position 4 and a [(dimethoxyphosphorothioyl)sulfanyl]methyl group at position 3. It has the role of agrochemical. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as organothiophosphate insecticide, organic thiophosphate, benzotriazines.
The molecule <smiles>Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C</smiles> is the hydrochloride salt of bambuterol. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It has the role of sympathomimetic agent. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of anti-asthmatic drug. It has the role of prodrug. It is also related to or classified as carbamate ester, phenylethanolamines, hydrochloride.
The molecule <smiles>OC(=O)c1c2ccccc2cc2ccccc12</smiles> is an anthroic acid carrying the carboxy substituent at position 9. It is also related to or classified as anthroic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)C(=O)O[C@@H]1CO</smiles> is A disaccharide that is N-acetyl-D-glucosamino-1,5-lactone in which the hydroxy group at position 5 is replaced by a 2-acetamido-2-deoxy-beta-D-glucopyranosyl group. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is N-acetyl-D-glucosamino-1,5-lactone. It is also related to or classified as disaccharide .
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)C(O)=O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)OCCN)O)O)O)O)O)O</smiles> is an alpha-D-galactoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is also related to or classified as alpha-D-galactoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>C1CCOC1</smiles> is a cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen. It has a role as a polar aprotic solvent. It is a member of oxolanes, a saturated organic heteromonocyclic parent, a cyclic ether and a volatile organic compound.
The molecule <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=3O[C@]4([N@+]([O-])(C(O)=C([C@H](CC)C)N(C4=O)O)OC3C=C2)[C@@H](CC)C)O)C5=CC=C(O)C=C5</smiles> is Sarcoviolin beta. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(C([O-])=O)c1ccc(O)c(O)c1</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 3,4-dihydroxymandelic acid. It has the role of human metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C/C=C\\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC</smiles> is a monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several plant species including Rhazya stricta, Tabernaemontana dichotoma and Aspidosperma pyricollum. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a methyl ester, a primary alcohol, an organic heterotetracyclic compound and an Aspidosperma alkaloid. It is a conjugate base of a 15alpha-stemmadenine(1+).
The molecule <smiles>[C@@H](O)([C@@H](COP(OP(=O)([O-])OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O)(=O)[O-])O)[C@H](O)C(=O)CO</smiles> is major microspecies at pH 7.3. It is also related to or classified as CDP-sugar .
The molecule <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)C(\C=C\CCCCCCCCCCCCCCCO[C@H]4[C@@H](C[C@H]([C@@H](O4)C)O)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#31-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCCCC)O</smiles> is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as octadecanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 38:0(1-).
The molecule <smiles>[C@@]123[C@](CC[C@@H]([C@]14O[C@@]5([C@](C4)([C@H]([C@@](C([C@@]5(C)O)=O)(C(=O)OC)[H])C)C)OOC2)C)([H])C(OC(CC3)=O)(C)C</smiles> is fumigatonoid A. It is also related to or classified as methyl ester . It is also related to or classified as organic heterotetracyclic compound, meroterpenoid.
The molecule <smiles>COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)[O-]</smiles> is a flavonoid oxoanion that is the conjugate base of 2'-hydroxyformononetin, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2'-hydroxyformononetin.
The molecule <smiles>CN(CCc1cn(cn1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)\C=C\c1ccccc1</smiles> is Casimiroedine. It is also related to or classified as tertiary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>[H][C@]1(C=C(C)CC[C@H]1C(C)=C)c1c(O)cc(CCCCC)c(C(O)=O)c1O</smiles> is A dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a 3-p-mentha-1,8-dien-3-yl (limonene) group. Its functional parent is olivetolic acid. It is a conjugate acid of cannabidiolate.  It is also related to or classified as polyketide . It is also related to or classified as dihydroxybenzoic acid, resorcinols, phytocannabinoid.
The molecule <smiles>COc1c(oc2c(CC=C(C)C)c(O)cc(O)c2c1=O)-c1ccccc1</smiles> is A 7-hydroxyflavonol that is 3-O-methylgalangin  substituted by a prenyl group at position 8. Its functional parent is galangin. It is also related to or classified as monomethoxyflavone .  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(O)=O</smiles> is A leukotriene that is the (5S,6S)-epoxy derivative of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of leukotriene A4(1-). It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as polyunsaturated fatty acid, oxylipin, epoxy fatty acid.
The molecule <smiles>CC(=O)N[C@H]1C(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](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of three 2-acetamido-2-deoxy-beta-D-glucopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4C(O)=O)OCCCCCN)O)O)O)O)O)O)O)O</smiles> is A beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, alpha-D-glucosyl, beta-D-glucuronosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N=C(N)C(CO)=CN1[C@@H]2O[C@H](C(O)(C(=O)O)CC(O)CN=C(N)N)[C@@H](NC(=O)C(N)CO)C=C2</smiles> is Mildiomycin. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC(=CC=C4)F</smiles> is (4R,7R,8S)-14-[[(3-fluoroanilino)-oxomethyl]amino]-N-(3-fluorophenyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>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](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)CO)O)NC(=O)C)CO)O)O</smiles> is a linear amino hexasaccharide comprising beta-D-glucose at the reducing end with at the 4-position a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety, alpha(2->3)-sialylated at the terminal galactosyl residue. It has a role as an antigen and an epitope. It is an amino hexasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)C(\C=C\CCCCCCCCCCCCCCCO[C@H]4[C@@H](C[C@H]([C@@H](O4)C)O)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#31. Its functional parent is oscr#31. It is a conjugate acid of oscr#31-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC(C(C1=C(C=CC(=C1)OC)OC)O)N</smiles> is an amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group and the phenyl ring is 2- and 5-substituted with methoxy groups. It is an antihypotensive agent (pressor), an agonist acting directly at alpha-adrenoceptors with selectivity for the alpha-1 adrenoceptor subtype similar to phenylephrine. It has a role as an antihypotensive agent and an alpha-adrenergic agonist.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(C(O)CC3=C(O)C2)C4=CC(OC5OC(C(O)C(O)C5O)CO)=C(O)C=C4)CO</smiles> is Catechin 3',7-diglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)COC(=O)C4=CC(O)=C(O)C(O)=C4</smiles> is Piceatannol 4'-galloylglucoside. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>CCCCCCCCCC(C)CCCC(=O)C1=C(C(N(C1=O)C)C)O</smiles> is a member of the class of pyrrolidin-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-5-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol and a member of pyrrolidin-2-ones.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C=4C(O)=CC=CC4)CO</smiles> is Isogenistein 7-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>[C@@H]1(O)[C@@H](CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(CCCCCCC)=O)O)O)O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H](C(=O)[O-])CO</smiles> is A carbohydrate acid derivative anion that is the conjugate base of 2-O-[6-O-octanoyl-alpha-D-glucosyl-(1->6)-alpha-D-glucosyl]-D-glyceric acid arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion, carbohydrate acid derivative anion.
The molecule <smiles>CCN(CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O</smiles> is a thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. It was formerly used (particularly as the monomethanesulfonic acid salt) as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has a role as a schistosomicide drug and a mutagen. It derives from a lucanthone. It is a conjugate base of a hycanthone(1+).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC[C@@H](C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-Delta(12)-prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydro-Delta(12)-prostaglandin J2.
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O)=C(C3C)C=4OC(=O)C=C(C4)O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is Nocatrione B. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C(\C=C\C(=O)[O-])=C/C=1C=C(C(O)=CC1)N</smiles> is major microspecies at pH 7.3. It is also related to or classified as aminophenol . It is also related to or classified as carboxylic acid anion .
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#31, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)/C=C/C(=O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)O[C@H](C#N)C6=CC=CC=C6)O)O)O)O)O)O)O)O)O</smiles> is an anthemis glycoside that is found in the cyanogenic achenes of Anthemis altissima. It is an anthemis glycoside, a disaccharide derivative, an O-acyl carbohydrate and a nitrile. It derives from a trans-cinnamic acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=CC(OC)=C3O)C4=CC=C(O)C=C4)CO</smiles> is Pollenin B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(\C=C/CCCCCCCC([O-])=O)=C1O[C@H]1C\C=C/CC</smiles> is an unsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid. Its functional parent is 9,11,15-octadecatrienoate. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)O)OC)O)O</smiles> is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2-O-methyl-alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, an enol ether, an enone, a member of phenols, a member of tetracenequinones, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.
The molecule <smiles>[C@@H](O)([C@@H](COP(OP(=O)([O-])OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O)(=O)[O-])O)[C@H](O)[C@@H](O)CO</smiles> is major microspecies at pH 7.3. It is also related to or classified as CDP-sugar .
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(4-phenylbutyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.