mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=CC=2C(=CNC12)CC=NO</smiles> is an aldoxime resulting from the formal condensation of the aldehyde moiety of indol-3-ylacetaldehyde with hydroxylamine. It has the role of plant metabolite. It is also related to or classified as aldoxime . It is also related to or classified as indoles.
The molecule <smiles>O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@]([C@H]3C1)(CCC5)C)C)=O</smiles> is Botryosphaerin G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)C(N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2(C3=CC=CC=C3NC(=O)O2)OC)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle and an ether.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide composed of L-aspartic acid, L-leucine, L-valine and L-serine units joined in sequence. It has a role as a metabolite.
The molecule <smiles>C[C@]12CCC/C(=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@H](CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O</smiles> is a hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has a role as a vitamin D receptor agonist and an antineoplastic agent. It is a member of D3 vitamins, a deuterated compound, a hydroxycalciol, an organofluorine compound and a tetrol.
The molecule <smiles>C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O</smiles> is conjugate acid of (2R,4S)-2,4-diaminopentanoic acid. It is a conjugate acid of (2R,4S)-2,4-diaminopentanoic acid. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP([O-])(=O)[O-])CC1</smiles> is A 2',3'-dideoxyribonucleoside monophosphate oxoanion obtained from 2',3'-dideoxythymidine phosphate by deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3. It is a conjugate base of a (heptosyl)2-(KDO)2-lipid A.
The molecule <smiles>COC1=CC=CC=C1NCC(=O)NNC=C2C=CC=C(C2=O)CC=C</smiles> is 2-(2-methoxyanilino)-N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]acetohydrazide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl</smiles> is a dicarboxylic acid monoamide that is the mono-(3,4-dichloroanilide) of malonic acid. It is a monocarboxylic acid, a dicarboxylic acid monoamide and a dichlorobenzene. It derives from a malonamic acid. It is a conjugate acid of a N-(3,4-dichlorophenyl)malonamate.
The molecule <smiles>CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)C5=COC(=C54)C3=O)COC)C)C</smiles> is an organic heteropentacyclic compound, a delta-lactone, an acetate ester and a cyclic ketone. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an anticoronaviral agent.
The molecule <smiles>CC(C)O[P@@](=O)(C)F</smiles> is the (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an enantiomer of a (R)-sarin.
The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is octacosanoic acid (montanic acid) substituted by a methyl group at position 26. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from an octacosanoic acid.
The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)[C@H](COC(CCCCCCCCCCCCC)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and (9Z)-octadecenoyl respectively. It has the role of human blood serum metabolite. It is also related to or classified as TG(14:0/16:0/18:1) . It is also related to or classified as triacyl-sn-glycerol .
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]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1C[C@](CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)CO)C)CO)O)O)O)O)O</smiles> is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16,29-triol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a cyclic ether, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and a diol. It derives from a hydride of an oleanane.
The molecule <smiles>NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)CCCCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)CCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC(O)=O)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCOC(=O)CCCCC(O)=O)C(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O</smiles> is A polyamide that is an oligo-L-lysine derivative in which four of the lysine residues carry adipic acid, which is linked via one of the carboxy groups to the epsilon-amino function. It is used as a haptenic carrier. It is also related to or classified as polyamide.
The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)COP(OP(OC(C([O-])=O)=C)(=O)[O-])(=O)[O-])O</smiles> is enolpyruvoyl-2-diphospho-5'-guanosine(3-). It is also related to or classified as carboxylic acid trianion, organophosphate oxoanion.
The molecule <smiles>[Na+].CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> is an organic sodium salt of antipyrine substituted at C-4 by a methyl(sulfonatomethyl)amino group, commonly used as a powerful analgesic and antipyretic. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of antirheumatic drug. It has the role of peripheral nervous system drug. It has the role of prodrug. It has the role of anti-inflammatory agent. It has the role of cyclooxygenase 3 inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCC(O)(C(=O)NCCCCCC(O)=O)C(=O)N(Nc1ccccc1)c1ccccc1</smiles> is A  dicarboxylic acid diamide that is a derivative of butyl(hydroxy)malonic acid in which one carboxy group has formed a hydrazide with 1,2-diphenylhydrazine and the other an amide with 6-aminohexanoic acid. It is also related to or classified as carbohydrazide . It is also related to or classified as dicarboxylic acid diamide.
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)C(=O)C3=CC=NC=C3</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)NCC(COC1=CC=CC2=C1C(=C(N2)C#N)I)O</smiles> is an indole that is 1H-indole substituted at positions 2, 3 and 7 by cyano, iodo and 3-(tert-butylamino)-2-hydroxypropoxy groups respectively. It has a role as a beta-adrenergic antagonist and a serotonergic antagonist. It is a member of indoles, a nitrile, an organoiodine compound, an aromatic ether, a secondary alcohol and a secondary amino compound.
The molecule <smiles>C1=CC(=CC=C1N)Cl</smiles> is a chloroaniline in which the chloro atom is para to the aniline amino group. It is a chloroaniline and a member of monochlorobenzenes.
The molecule <smiles>NCC1(CCCCC1)CC(O)=O</smiles> is A gamma-amino acid that is cyclohexane substituted at position 1 by aminomethyl and carboxymethyl groups. Used for treatment of neuropathic pain and restless legs syndrome. It has the role of anticonvulsant. It has the role of xenobiotic. It has the role of calcium channel blocker. It has the role of environmental contaminant. Its functional parent is gamma-aminobutyric acid. It is also related to or classified as gamma-amino acid.
The molecule <smiles>C[C@@H](C1=CC=CC=C1)O</smiles> is the (S)-enantiomer of 1-phenylethanol. It has a role as a mouse metabolite. It is an enantiomer of a (R)-1-phenylethanol.
The molecule <smiles>OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A L-mannopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-mannopyranose .
The molecule <smiles>OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O</smiles> is the conjugate base of D-fructofuranuronic acid. It is also related to or classified as D-fructuronate .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCO</smiles> is (3Z,6Z,9Z)-dodecatrienol. It is also related to or classified as homoallylic alcohol . It is also related to or classified as primary alcohol .
The molecule <smiles>CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an optically active O-acylcarnitine compound having propanoyl as the acyl substituent and (R)-configuration at the 3-position. It has a role as a peripheral nervous system drug. It is an O-propanoylcarnitine and a saturated fatty acyl-L-carnitine.
The molecule <smiles>O=C(CCCCCCCCC)CCC1=CC(OC)=C(OC(=O)C)C=C1</smiles> is [8]-Paradyl acetate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>[C@@H]1([C@@H]([C@H](O)[C@H](O1)CO)O)N2C=3N=CN=C(C3C(=C2)C(=O)O)N</smiles> is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a carboxy group. Its functional parent is tubercidin. It is also related to or classified as N-glycosylpyrrolopyrimidine, nucleoside analogue.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,10S)-12-[(2S)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC2=C(C3=C(N2CC1)C(=NC=N3)N)C#N</smiles> is 4-amino-7,8,9,10-tetrahydro-6H-pyrimido[3,4]pyrrolo[3,5-a]azepine-11-carbonitrile. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>NC(=O)CCCCC(O)=O</smiles> is the monoamide of adipic acid. It is also related to or classified as dicarboxylic acid monoamide.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).
The molecule <smiles>O1[C@@H](N2C3=NC=NC(=C3N=C2)NC/C=C(/CO)\C)C[C@@H]([C@H]1CO)O</smiles> is 2 ́ ́-Deoxy-trans-zeatin riboside. It is also related to or classified as purine 2'-deoxyribonucleoside .
The molecule <smiles>NC(=O)CC[C@@H]([NH3+])C(O)=O</smiles> is an optically active form of glutaminium having D-configuration. It is a conjugate acid of D-glutamine. It is also related to or classified as glutaminium .
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCSC)N</smiles> is a tripeptide composed of L-methionine, L-alanine, and L-methionine joined in sequence by peptide linkages. It derives from a L-alanine and a L-methionine.
The molecule <smiles>OCC[NH+]1CC[NH+](CC\C=C2\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1</smiles> is A  tertiary ammonium ion obtained by protonation of the two tertiary amino groups of cis-flupenthixol. It is a conjugate acid of cis-flupenthixol. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>CC1(C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@@H](C(=O)[O-])N)/C(=O)O)C</smiles> is the anion resulting from the removal of a proton from a carboxylic acid group of cilastatin. It is a conjugate base of a cilastatin.
The molecule <smiles>C(\C\C=C/C=C/C=C/[C@H]1[C@H](CCCCC)O1)=C\CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of eoxin A4, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as EpETE(1-), leukotriene anion.
The molecule <smiles>C1=CC=C2C(=C1)C(=C3C4=C(C(=O)C(=O)C3=C2O)N=CC=C4)O</smiles> is an organic heterotetracyclic compound that is naphtho[2,3-f]quinoline-7,12-dione carrying two additional hydroxy groups at positions 5 and 6. Used as an acid-base indicator. Between pH 0.0 and pH 1.6 it changes from pink to yellow, and between pH 6.0 and pH 7.6 it changes from yellow to green. It has a role as an acid-base indicator. It is an organic heterotetracyclic compound, a member of phenols and a member of p-quinones.
The molecule <smiles>[Cl-].[NH3+]CCCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> is the organoammonium salt formed from equimolar amounts of N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid (Butaz) and hydrogen chloride. It is also related to or classified as pyrazolidines, organoammonium salt.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is asiatic acid substituted by a hydroxy group at position 19. It has been isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a tetrol. It derives from an asiatic acid. It derives from a hydride of an ursane.
The molecule <smiles>CC1=CC(=CC=C1)OC(=O)NC</smiles> is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a m-cresol.
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)CO)O)O)O)O)O</smiles> is a glycosylglucose consisting of an alpha-L-fucopyranose residue and an alpha-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-glucose and an alpha-L-fucose.
The molecule <smiles>O=C(CCCCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is [10]-Gingerdione.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, beta-diketone.
The molecule <smiles>C(C(=O)CO)C(=O)C(=O)O</smiles> is an oxo monocarboxylic acid that is acetylpyruvic acid in which one of the hydrogens of the methyl group is replaced by a hydroxy group. It is a hydroxy monocarboxylic acid, an oxo monocarboxylic acid and a beta-diketone. It derives from an acetylpyruvic acid. It is a conjugate acid of a 5-hydroxy-2,4-dioxopentanoate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3R,9S,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=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 octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-octadecenoyl-CoA. It is an (11Z)-Delta(11)-fatty acyl-CoA(4-) and an octadecenoyl-CoA(4-). It is a conjugate base of an (11Z)-octadecenoyl-CoA.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)C)=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate. It is also related to or classified as N-(fatty acyl)-L-alaninate(1-) . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>CC(=O)CCC(O)=O</smiles> is an oxopentanoic acid with the oxo group in the 4-position. It has the role of plant metabolite. It is a conjugate acid of 4-oxopentanoate. It is also related to or classified as oxopentanoic acid, straight-chain saturated fatty acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-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>C(CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)([O-])=O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)[O-])O)O</smiles> is conjugate base of prostaglandin E1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin E1.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylgalactose that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is a glycoside and a glycosylgalactose.
The molecule <smiles>C[C@@H]1C2=C(CN1)C=C(C=C2)C3=C(C4=C(C=C3)C(=O)C(=CN4C5CC5)C(=O)O)OC(F)F</smiles> is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by a cyclopropyl group at position 1, an oxo group at position 4, a (1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl group at position 7, and a difluoromethoxy group at position 8. It has a role as an antibacterial drug and a non-steroidal anti-inflammatory drug. It is a quinolone antibiotic, a quinolinemonocarboxylic acid, an organofluorine compound, a member of cyclopropanes, an aromatic ether and a member of isoindoles.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol that has oleoyl and myristoyl as 2- and 3-acyl groups respectively. It is a 1-myristoyl-2-oleoylglycerol, a 2,3-diacyl-sn-glycerol and a tetradecanoate ester. It is an enantiomer of a 1-myristoyl-2-oleoyl-sn-glycerol.
The molecule <smiles>[H]C(=O)C(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is 3alpha,7alpha-dihydroxy-5beta-cholestan-26-al. It has the role of mouse metabolite. It has the role of human metabolite.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as steroid aldehyde, 26-oxo steroid.
The molecule <smiles>C1=C(C(=CC2=C1N([C@@]3([C@@]24[C@@]5([C@]([C@H]([C@]3(O)C(=O)OC)OC(C)=O)(C=CC[NH+]5CC4)CC)[H])[H])C=O)[C@@]6(C=7NC8=CC=CC=C8C7CC[NH+]9C[C@](C[C@@H](C9)C6)(O)CC)C(OC)=O)OC</smiles> is A vinca alkaloid cation resulting from the protonation of the two tertiary amino groups of vincristine. Major species at pH 7.3. It has the role of antineoplastic agent. It is a conjugate acid of vincristine. It is also related to or classified as vinca alkaloid cation.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)Cc1ccccc1</smiles> is the (R)-enantiomer of 2-benzylsuccinyl-CoA. It is a conjugate acid of (R)-2-benzylsuccinyl-CoA(5-). It is also related to or classified as 2-benzylsuccinyl-CoA .
The molecule <smiles>O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc12</smiles> is phthalimide substituted at the 4- and 5-positions by anilino groups. It has the role of geroprotector. It has the role of tyrosine kinase inhibitor. It is also related to or classified as phthalimides .
The molecule <smiles>C(C([O-])=O)C/C=C\C[C@@H](/C=C/C=C\C\C=C/C=C/[C@H](C/C=C\CC)OO)OO</smiles> is A docosanoid anion that is the conjugate base of (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion.
The molecule <smiles>COC1=CC=CC=C1N2CC[NH+](CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O</smiles> is an organic cation obtained by selective protonation at position 1 of the piperidine ring in NAN 190. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a NAN 190.
The molecule <smiles>COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O)O</smiles> is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of pratensein. It is a conjugate base of a pratensein.
The molecule <smiles>C(CCC([O-])=O)/C=C\C[C@@H](/C=C/C=C\C[C@H]1[C@@H](CCCCC)O1)OO</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroperoxy(epoxy)icosatrienoate.
The molecule <smiles>C([C@H](C(=O)O)N)S</smiles> is an optically active form of cysteine having D-configuration. It is a cysteine and a D-alpha-amino acid. It is a conjugate base of a D-cysteinium. It is a conjugate acid of a D-cysteinate(1-). It is an enantiomer of a L-cysteine. It is a tautomer of a D-cysteine zwitterion.
The molecule <smiles>CNC1=CC(OC)=C(C=C1Cl)C(=O)N[C@@H]1CCN(CC2=CC=CC=C2)[C@@H]1C</smiles> is an optically active form of nemonapride having (2R,3R)-configuration. It is also related to or classified as N-(1-benzyl-2-methylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide .
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)(O)O)N)O)O</smiles> is a phosphosphingolipid that is C20 phytosphingosine bearing a phospho group at position 1. It derives from a C20 phytosphingosine. It is a conjugate base of a C20 phytosphingosine 1-phosphate(1-).