mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)N=NN2CCOCC2</smiles> is N-[4-(4-morpholinylazo)phenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O</smiles> is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 5, 7 and 4' respectively. It has a role as an anti-inflammatory agent and a plant metabolite. It is a member of 7-hydroxyisoflavones and a methoxyisoflavone. It derives from an isoflavone.
The molecule <smiles>C[C@@H](C[C@H](C(=O)O)N)N</smiles> is the (2R,4S)-diastereomer of 2,4-diaminopentanoic acid It is a conjugate base of a (2R,4S)-2,4-diazaniumylpentanoate. It is a conjugate acid of a (2R,4S)-2,4-diaminopentanoate.
The molecule <smiles>C(CC[NH2+]CCC[NH3+])C[NH3+]</smiles> is an ammonium ion that is the trication of spermidine, formed by protonation at all three nitrogens. It has a role as a human metabolite and a fundamental metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a spermidine.
The molecule <smiles>C1CCC(CC1)CNC(=O)COC(=O)C2=CC=CC=C2NC(=O)C3=CC=CO3</smiles> is 2-[[2-furanyl(oxo)methyl]amino]benzoic acid [2-(cyclohexylmethylamino)-2-oxoethyl] ester. It is also related to or classified as furans, aromatic amide.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@@H]([C@@H](O)[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@]6([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(=O)OC)[C@@](C)(C=O)[C@]5([H])CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin with gypsogenin  as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It has the role of plant metabolite. Its functional parent is gypsogenin. It is also related to or classified as aldehyde . It is also related to or classified as methyl ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising beta-D-galactose at the reducing end having a beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has the role of antigen. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CC1=CC(=C2C(=C1)OC3=C(C2=O)[C@@]([C@@H](CC3)O)(C(=O)OC)O)O</smiles> is a member of the class of xanthones that is methyl 2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8, a methyl group at position 6 and an oxo group at position 9 (the 1R,2R stereoisomer). It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of phenols, a member of xanthones, a methyl ester, a secondary alcohol and a tertiary alcohol.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](OC(=O)C(\C)=C/C)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@@H](C)O)O[C@@H]1[C@H]2O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](OC(=O)[C@@H](C)CC)[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O[C@]1([H])O[C@H](CO)[C@H]2O</smiles> is soldanelline B. It has the role of metabolite. It is also related to or classified as lipopolysaccharide .
The molecule <smiles>CCCCC/C=C\\C=C\\C(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having (2E,4Z)-decadienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester, an ammonium betaine and an O-decadienoylcarnitine. It derives from a carnitine.
The molecule <smiles>C[C@H]1CC[C@]2([C@H]3[C@@H]1CC[C@](C3)(O2)C)C(C)C</smiles> is a tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is a sesquiterpenoid, an organic heterotricyclic compound and a cyclic ether.
The molecule <smiles>COc1cc2cc(oc2cc1N1CCOCCOCCN(CCOCC1)c1cc2oc(cc2cc1OC)-c1ccc(cc1C(O)=O)C(O)=O)-c1ccc(cc1C(O)=O)C(O)=O</smiles> is A crown compound that is 1,4,10-trioxa-7,13-diazacyclopentadecane in which the hydrogens of the amino groups at position 7 and 13 are replaced by 2-(2,4-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl groups. It is a cell-impermeant fluorescent sodium indicator. It has the role of fluorochrome.   It is also related to or classified as crown compound . It is also related to or classified as aromatic ether, tetracarboxylic acid, 1-benzofurans.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O)NC(=O)C)CO)O)O)OC)O)O</smiles> is an amino trisaccharide consisting of a 2-O-methyl-L-fucosyl residue at the non-reducing end linked (1->2) to an beta-D-galactosyl residue which is in turn linked (1->3) to an N-acetyl-beta-D-galactosamine.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@H](O[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5([C@H](O)C[C@@]43C)C(=O)O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@H](O[C@]4([H])OC[C@@H](O)[C@H](O[C@]5([H])OC[C@H](O)[C@H](O)[C@H]5O[C@]5([H])OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@]2(C)C=O)[C@@H]1O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A triterpenoid saponin with quillaic acid as the aglycone species. It is isolated from the roots of Gypsophila oldhamiana and exhibits inhibitory activity against pancreatic lipase. It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It has the role of plant metabolite. Its functional parent is quillaic acid. It is also related to or classified as aldehyde .  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>[K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\C1=C\C=C\C=C\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is SNIR3 dye. It has the role of fluorochrome. It is also related to or classified as secondary carboxamide .   It is also related to or classified as organoiodine compound . It is also related to or classified as indoles, organic heterotricyclic compound, cyanine dye, organic potassium salt, organosulfonate salt.
The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC(=O)C(\C)=C\C)[C@H]2O)[C@H]1OC(=O)[C@@H](C)CC</smiles> is A resin glycoside that is the hexasaccharide derivative of  jalapinolic acid. It has been isolated from Calystegia soldanella. It has the role of metabolite. Its functional parent is jalapinolic acid. Its functional parent is tiglic acid. It is also related to or classified as hexasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>CC1=CC(=NN1C2=NC3=C(C4=C(S3)COC(C4)(C)C)C(=N2)SCC(=O)NC5=NC=CS5)C</smiles> is 2-[[2-(3,5-dimethyl-1-pyrazolyl)-6,6-dimethyl-5,8-dihydropyrano[2,3]thieno[2,4-b]pyrimidin-4-yl]thio]-N-(2-thiazolyl)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(NN(C3=O)C4=C(C=C(C=C4)Cl)S(=O)(=O)[O-])C.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of 5-chloro-2-[5-hydroxy-3-methyl-4-({4-[(4-methylbenzene-1-sulfonyl)oxy]phenyl}diazenyl)-1H-pyrazol-1-yl]benzene-1-sulfonic acid. It has a role as a histological dye. It contains a Milling yellow 3G(1-).
The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](CCCCCCCC(=O)[O-])OO</smiles> is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(R)-HPODE. It is a monocarboxylic acid anion, a HPODE(1-) and a 9-HPODE(1-). It is a conjugate base of a 9(R)-HPODE. It is an enantiomer of a 9(S)-HPODE(1-).
The molecule <smiles>CC1=C(NC(=C1C(=O)N2CCC[C@@H]2CN3CCCC3)C)/C=C\\4/C5=C(C=CC(=C5)S(=O)(=O)CC6=C(C=CC=C6Cl)Cl)NC4=O</smiles> is a member of the class of indolones that is 1,3-dihydro-2H-indol-2-one which is substituted by a (2,6-dichlorobenzyl)sulfonyl group at position 5 and by a (1H-pyrrol-2-yl)methylidene group at position 2, the pyrrole ring of which is substituted by methyl groups at positions 3 and 5, and by a [2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl group at position 4 (the Z,R isomer). It has a role as a c-Met tyrosine kinase inhibitor and an antineoplastic agent. It is a member of indolones, a pyrrolecarboxamide, a N-acylpyrrolidine, a sulfone, a dichlorobenzene, an enamide, a secondary carboxamide and a tertiary carboxamide.
The molecule <smiles>[Br-].[H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC</smiles> is carbocyanin DBTC. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic bromide salt.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]1O)CCC(CCCCC)=O)C/C=C\CCCC(=O)[O-])O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-keto-PGF2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>CC(C)=CC[C@H](C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O)C(C)=C</smiles> is A member of the class of benzophenones isolated from the stem bark of  Allanblackia stuhlmannii and has been shown to exhibit antileishmanial and anticholinesterase activity. It has the role of metabolite. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of apoptosis inducer. It has the role of antileishmanial agent. It is also related to or classified as benzophenones, polyphenol, bridged compound.
The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(=O)OC)[C@H](O)[C@H](O)CO</smiles> is the carbohydrate acid ester that is the methyl ester of N-acetylneuraminic acid. Its functional parent is N-acetylneuraminic acid. It is also related to or classified as carbohydrate acid ester.
The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](C)O[C@H]4O1)[C@@H]3O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(\C)=C\C)[C@@H](OC(=O)[C@@H](C)[C@H](C)O)[C@H]1O)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]2OC(=O)[C@@H](C)CC</smiles> is A resin glycoside that is the pentasaccharide derivative of  jalapinolic acid. It has been isolated from Calystegia soldanella. It has the role of metabolite. Its functional parent is jalapinolic acid. Its functional parent is tiglic acid. It is also related to or classified as pentasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)[O-]</smiles> is an organic anion that is the conjugate base of dolutegravir, obtained by deptotonation of the 7-hydroxy group. It is a conjugate base of a dolutegravir.
The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@H](O1)/C=C/C(C/C=C\\CCCC(=O)O)O</smiles> is a C20 trienoic hydroxy fatty acid consisting of 8-hydroxyicosa-5,9,14-trienoic acid having an epoxy group at the 11,12-position. It is an epoxy fatty acid, a long-chain fatty acid, a trienoic fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoate.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\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</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA.
The molecule <smiles>CCCC(CCCCOC(=O)C)Cl</smiles> is an acetate ester that is octyl acetate substituted by a chloro group at position 5. It has a role as a metabolite. It is an acetate ester and an organochlorine compound.
The molecule <smiles>CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]1(CC=C(C)C)C(=O)C(C(=O)c1ccc(O)c(O)c1)=C2O</smiles> is Guttiferone A (rel-(+)). It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>Nc1nc(F)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1</smiles> is 2'-deoxy-2-fluoroadenosine.  It is also related to or classified as organofluorine compound . It is also related to or classified as adenosines.
The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](C)O[C@H]4O1)[C@@H]3O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(\C)=C\C)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@H](C)O)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]2OC(=O)[C@@H](C)CC</smiles> is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has the role of metabolite. Its functional parent is jalapinolic acid. Its functional parent is tiglic acid. It is also related to or classified as pentasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>CCCCCCCCCC(C(C)(C)C(=O)NC1CCCCN(C1=O)O)OC(=O)[C@H](CCCCN(C=O)O)NC(=O)C2=C(OC(=N2)C3=CC=CC=C3O)C</smiles> is a cyclic hydroxamic acid derivative and antibiotic isolated from Nocardia sp. strain ND20. It exerts an inhibitory effect on lipid peroxidation and also has a potent protecting effect on neuronal cells. It has a role as an antimicrobial agent, a radical scavenger and a bacterial metabolite. It is a member of phenols, a carboxylic ester, a member of 1,3-oxazoles and a cyclic hydroxamic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)OC)NC(=O)C)O)O)O</smiles> is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative.
The molecule <smiles>CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F</smiles> is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpiperazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets. It has a role as an antibacterial agent, an antineoplastic agent and an antimicrobial agent. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound, a N-alkylpiperazine, a N-arylpiperazine and a member of cyclopropanes.
The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(=O)C=C(C)C)C(=O)O2</smiles> is A  quassinoid isolated from Simaba guianensis and has been shown to exhibit antimalarial activity. It has the role of metabolite. It has the role of antimalarial. Its functional parent is 3-methylbut-2-enoic acid. It is also related to or classified as delta-lactone . It is also related to or classified as secondary alpha-hydroxy ketone .    It is also related to or classified as enone . It is also related to or classified as enoate ester . It is also related to or classified as triol, cyclic ether, organic heteropentacyclic compound, quassinoid.
The molecule <smiles>Br/C(/C=C\Br)=C/CCCCCCC#CC#CCCCC(=O)O</smiles> is 16,18-dibromo-(15E,17Z)-octadeca-15,17-diene-5,7-diynoic acid methyl ester. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[H][C@]1(O[C@](O)(CO)C[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO</smiles> is n-Acetylneuraminol with beta-configuration at the anomeric centre. It is also related to or classified as N-acetylneuraminol .
The molecule <smiles>CCOC(=O)C1=NN(C(=O)C2=C(SC=C21)N)C3=CC=C(C=C3)OC</smiles> is 5-amino-3-(4-methoxyphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester. It is also related to or classified as substituted aniline, methoxybenzenes.
The molecule <smiles>C([C@@H](C(=O)[O-])N=CN)C(=O)[O-]</smiles> is a dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-aspartic acid. It is an alpha-amino-acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-formimidoyl-L-aspartic acid.
The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)[C@@H](C)CC)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@H](C)O</smiles> is A  resin glycoside that is the tetrasaccharide derivative of  jalapinolic acid. It has been isolated from Calystegia soldanella. It has the role of metabolite. Its functional parent is jalapinolic acid. It is also related to or classified as tetrasaccharide derivative, macrocyclic lactone, resin glycoside.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)[O-]</smiles> is an indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-butyric acid, arising from the deprotonation of the carboxy group. It is a conjugate base of an indole-3-butyric acid.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)NC(=O)C)OCCCCCCCCCCCCCCCC</smiles> is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched heptasaccharide beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>S([N-]C=1N=CC(=CN1)OCCOC)(=O)(=O)C2=CC=CC=C2</smiles> is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of glymidine. It is the major microspecies at pH 7.3. It is also related to or classified as organic nitrogen anion.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](C)O[C@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23C[C@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@@](C)(O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C=C)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](O)[C@H]1O</smiles> is A triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has the role of antineoplastic agent. It has the role of plant metabolite.  It is also related to or classified as enoate ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@@H]2O[C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)CO[C@@H]3O[C@H]([C@H](O)[C@H]3O)[C@H](O)CO</smiles> is A galactotriose consisting of three beta-D-galactofuranose residues joined in sequence by (1->6) and (1->5) glycosidic bonds. It is also related to or classified as galactotriose.
The molecule <smiles>CCC(C(C)C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A  3-oxo steroid that is cholesta-4,22-dien-3-one substituted by an oxo group at position 3. It has been isolated from  Croton gratissimus. It has the role of metabolite. It is also related to or classified as 3-oxo-Delta(4) steroid .
The molecule <smiles>COC(=O)C1=C(N(C(=S)S1)C2=CC=CC=C2)N</smiles> is 4-amino-3-phenyl-2-sulfanylidene-5-thiazolecarboxylic acid methyl ester. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>C1=C(NC=N1)CCSC(=N)N.Br.Br</smiles> is a hydrobromide salt obtained by reaction of imetit with two equivalents of hydrobromic acid. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration. It has a role as a H4-receptor agonist and a H3-receptor agonist. It contains an imetit(2+).
The molecule <smiles>C1=CC=C2C(=C1)C=[NH+]N2.C1=CC=C2C(=C1)C=NN2.C1=CC=C2C(=C1)C=NN2.Cl[Ru](Cl)(Cl)Cl</smiles> is a ruthenium coordination entity that is the indazolium salt of tetrachloro[bis(1H-indazole-kappaN(2))]ruthenate. It has a role as an antineoplastic agent.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@H](O[C@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO</smiles> is A glucotetrose in which four alpha-D-glucopyranose residues are joined in sequence by (1->4), (1->4) and (1->3) glycosidic linkages. It is also related to or classified as glucotetraose.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](C)O[C@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23C[C@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](O)[C@H]1O</smiles> is A triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has the role of antineoplastic agent. It has the role of plant metabolite.  It is also related to or classified as enoate ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 2, 3, 4, 5 and 6 as well as a diphospho group at position 1. Its functional parent is myo-inositol. It is a conjugate acid of 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate(13-). It is also related to or classified as myo-inositol pentakisphosphate, diphosphoinositol polyphosphate.
The molecule <smiles>[H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1(C)C(C(C1C(=O)O[C@@H]1C[C@]3([H])C[C@H](C[C@@]1([H])N3C)OC(=O)\C=C(/C)C(O)=O)c1ccccc1)C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C1)N3C)N2C</smiles> is Grahamine E, (rel)-1. It has the role of metabolite. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.