mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1cc(C)cc2c(cc(c(O)c12)-c1cc(-c2c(O)cc(O)c3[C@H](C)N[C@@H](C)Cc23)c2cc(C)cc(OC)c2c1O)-c1c(O)cc(O)c2[C@H](C)N[C@@H](C)Cc12</smiles> is A dimeric isoquinoline alkaloid isolated from Ancistrocladus abbreviatus and has been shown to exhibit anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV-1 agent. It has the role of anti-HIV-2 agent. It is also related to or classified as isoquinoline alkaloid, isoquinolines, naphthols, polyphenol, ring assembly, methoxynaphthalene, aromatic ether.
The molecule <smiles>N[C@@H](CCSCC[C@H](N)C(O)=O)C(O)=O</smiles> is A sulfur-containing amino acid in which the gamma-carbon atoms of two molecules of L-aminobutyric acid are joined via a thioether linkage. It is a byproduct of cystathionine-gamma-lyase and a possible human hyperhomocysteinemia marker. Its functional parent is L-homocysteine. It is also related to or classified as organic sulfide . It is also related to or classified as sulfur-containing amino acid, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC1=C(C(NC(=O)N1)C2=CC(=C(C=C2)O)OC)C(=O)OCC3=CC=C(C=C3)OC</smiles> is 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (4-methoxyphenyl)methyl ester. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol that has oleoyl and lauroyl as the 2- and 3-acyl groups respectively. It is a 2,3-diacyl-sn-glycerol, a 1-lauroyl-2-oleoylglycerol and a dodecanoate ester. It is an enantiomer of a 1-lauroyl-2-oleoyl-sn-glycerol.
The molecule <smiles>COCC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2R,3R)-6-benzoyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-methoxyethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A lysophosphatidylcholine O-16:0e in which the hexadecyl group at C-1 contains 16 carbons of which none are unsaturated. It has the role of metabolite. It is also related to or classified as 1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine O-16:0 .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O</smiles> is conjugate base of cyanidin 3-O-rutinoside 5-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a cyanidin 3-O-rutinoside 5-O-beta-D-glucoside.
The molecule <smiles>[H][As]([H])([H])([H])[H]</smiles> is arsorane.  It is also related to or classified as arsoranes . It is also related to or classified as arsenic hydride, mononuclear parent hydride.
The molecule <smiles>CC1=CC(=NC(=N1)N2CCC(CC2)C(=O)O)C</smiles> is 1-(4,6-dimethyl-2-pyrimidinyl)-4-piperidinecarboxylic acid.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\CC\C(C)=C\C[C@@H](OC(C)=O)[C@](C)(O)[C@H]2O)OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent. It has the role of coral metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2</smiles> is a member of the class of bipyridines that is 2-pyridone which is substituted at positions 3, 5, and 6 by cyano, pyrid-4-yl, and methyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure. It has a role as an EC 3.1.4.17 (3',5'-cyclic-nucleotide phosphodiesterase) inhibitor, a platelet aggregation inhibitor, a vasodilator agent and a cardiotonic drug. It is a pyridone, a nitrile and a member of bipyridines.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>C(CCC(O)=O)CCCCCC/C=C\C/C=C\C/C=C\CC</smiles> is an icosatrienoic acid having three cis- double bonds at positions 11, 14 and 17. It is a conjugate acid of (11Z,14Z,17Z)-icosatrienoate.  It is also related to or classified as fatty acid 20:3 . It is also related to or classified as omega-3 fatty acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)OS(=O)(=O)O)O</smiles> is a linear trisaccharide derivative that consists of 2-sulfated beta-D-glucuronic acid, 6-sulfated N-acetyl-alpha-D-glucosamine and beta-D-glucuronic acid units connected in sequence by (1->4)-linkages. An intermediate glycan involved in the degradation of heparan sulfate. It is a carbohydrate acid derivative, an oligosaccharide sulfate and an amino trisaccharide.
The molecule <smiles>Nc1ccc(cc1)S(O)(=O)=O</smiles> is an  aminobenzenesulfonic acid that is aniline sulfonated at the para-position. It has the role of xenobiotic. It has the role of allergen. It has the role of xenobiotic metabolite. It has the role of environmental contaminant. It is a conjugate acid of 4-aminobenzenesulfonate. It is also related to or classified as aminobenzenesulfonic acid.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@](C)(O)[C@H]2OC(C)=O)OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent. It has the role of coral metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>[H][C@@]12[C@@H]3C[C@@H](C=C3)[C@]1([H])C(=O)N(C2=O)c1ccc(cc1)C(=O)Nc1cccc2cccnc12</smiles> is A dicarboximide having an exo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It is a weak axin stabilizer, an analogue of  IWR-1-endo. It has the role of axin stabilizer. It is also related to or classified as dicarboximide . It is also related to or classified as bridged compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of eicosanoic acid. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from an icosanoic acid.
The molecule <smiles>CS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3CCC3)CO)C4=CC=CC=C4</smiles> is cyclobutyl-[(2R,3R)-2-(hydroxymethyl)-6-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>N[C@H](C(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O</smiles> is A docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinyl group is attached at position 13R via a sulfide linkage. It has the role of human metabolite. It is a conjugate acid of (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).  It is also related to or classified as organic sulfide . It is also related to or classified as secondary alcohol .  It is also related to or classified as S-substituted L-cysteine . It is also related to or classified as docosanoid, dicarboxylic acid.
The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)N</smiles> is a sulfonamide in which the sulfamoyl functional group is attached to aniline at the 4-position. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor, an antibacterial agent and a drug allergen. It is a substituted aniline, a sulfonamide antibiotic and a sulfonamide.
The molecule <smiles>CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12</smiles> is A cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-(tert-butylamino)-2-hydroxypropoxy group (the S-enantiomer). A non-selective beta-adrenergic antagonist used (as its hydrochloride salt) for treatment of glaucoma. It has the role of beta-adrenergic antagonist. It has the role of antiglaucoma drug. It is also related to or classified as propanolamine . It is also related to or classified as aromatic ether, cyclic ketone.
The molecule <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5CCC5</smiles> is cyclobutyl-[(8R,9S,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@](C)(O)[C@H]2O)OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent. It has the role of coral metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>[C@@]12([C@H]3C=C[C@@H]([C@]1(C(N(C2=O)C=4C=CC(=CC4)C(NC=5C6=C(C=CC5)C=CC=N6)=O)=O)[H])C3)[H]</smiles> is A dicarboximide having an endo bridged phthalimide structure, substituted at nitrogen by a 4-(quinolin-8-ylcarbamoyl)benzoyl group. It has the role of axin stabilizer. It has the role of Wnt signalling inhibitor.   It is also related to or classified as dicarboximide . It is also related to or classified as benzamides, quinolines, bridged compound.
The molecule <smiles>N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O</smiles> is the L-enantiomer of lanthionine. It is also related to or classified as lanthionine . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-alanine derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC([C@@H]([NH3+])CS(=O)(=O)[O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as fatty amide.
The molecule <smiles>CC1=CC(=NC(=C1C#N)SCC(=O)CC(=O)OC(C)C)C</smiles> is 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester.  It is also related to or classified as isopropyl ester . It is also related to or classified as aryl sulfide.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)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)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)NC(=O)C</smiles> is a polyprenyl glycosyl phosphate consisting of the heptasaccharide [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of an [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-).
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O</smiles> is the L-stereoisomer of sorbose 1-phosphate. It has the role of algal metabolite. Its functional parent is L-sorbose. It is a conjugate acid of L-sorbose 1-phosphate(2-). It is also related to or classified as sorbose 1-phosphate.
The molecule <smiles>CC1=C(C(=C(N1)CC2=C(C(=CN2)CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-]</smiles> is tetracarboxylate anion of dipyrromethane cofactor; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a dipyrromethane cofactor.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy. It has the role of laxative. It has the role of gastrointestinal drug. It is also related to or classified as glycosylfructose.
The molecule <smiles>CC1CCN(CC1)C2=C3C(=C(SC3=NC(=N2)C)C(=O)O)C</smiles> is 2,5-dimethyl-4-(4-methyl-1-piperidinyl)-6-thieno[2,3-d]pyrimidinecarboxylic acid. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[H][C@@]12[C@@H](C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]3(C)O[C@@]3([H])[C@@]1([H])OC(=O)[C@H]2COC)OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent. It has the role of coral metabolite. It is also related to or classified as epoxide . It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A nucleoside analogue in which adenosine has been modified by substitution at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It has the role of plant growth regulator. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is adenosine. It is also related to or classified as N-ribosyl-N(6)-isopentenyladenine, nucleoside analogue.
The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=C(O2)O)C=O</smiles> is a 1,3-oxazole having benzyl, hydroxymethylene and oxo groups at positions 2, 4 and 5 respectively. It is a member of 1,3-oxazoles and a gamma-lactone. It is a conjugate acid of a 2-benzyl-4-oxidomethylene-5-oxazolone(1-).
The molecule <smiles>[C@@H]1([C@@H](O)[C@]2(C[C@@]3(N1C[C@H](C3)[NH2+]C)CCC2=O)[H])CC4=CC=C(C=C4)OC</smiles> is major species at pH 7.3. It is also related to or classified as methylated secondary ammonium ion .
The molecule <smiles>N[C@H](C(=O)NCC(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O</smiles> is A docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 13R via a sulfide linkage. It has the role of human metabolite. It is a conjugate acid of (13R)-glycinylcystein-S-yl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).  It is also related to or classified as organic sulfide . It is also related to or classified as secondary alcohol .  It is also related to or classified as dipeptide . It is also related to or classified as docosanoid, dicarboxylic acid.
The molecule <smiles>CCCOC(=O)CC</smiles> is a propanoate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of propanoic acid. It has a role as a human metabolite, a rat metabolite, a biomarker and a fungal metabolite. It derives from a propan-1-ol.
The molecule <smiles>O=C1O[C@H](C(=O)N([C@H]([C@H](O)CC(O[C@@H]([C@@H]1C)CCCCCCC)=O)CC2=CC=CC=C2)C)C</smiles> is Hapalosin G. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>[H]C(=CC(=O)c1ccccc1)C=C(O)C([O-])=O</smiles> is the 5-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxylic acid group of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid. It is also related to or classified as 5-oxo monocarboxylic acid anion.
The molecule <smiles>[H][C@]12C[C@H](OC(C)=O)\C(C)=C\C[C@@H](OC(C)=O)[C@]3(C)O[C@@]3([H])[C@@]3([H])OC(=O)C(=C)[C@]3([H])[C@@H](C[C@]1(C)O2)OC(C)=O</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent. It has the role of coral metabolite. It is also related to or classified as epoxide . It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>C[C@@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O</smiles> is A benzimidazole substituted with a carbamoyl group at C-4 and a (2R)-2-methylpyrrolidin-2-yl moiety at C-2.  It is a potent, orally bioavailable PARP inhibitor. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is also related to or classified as benzimidazoles.
The molecule <smiles>CCCCCC/C=C\\CCCCC/C=C/C(=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 (2E,9Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of a (2E,9Z)-hexadecadienoyl-CoA.
The molecule <smiles>C/C=C\\[C@@H]([C@@H](C1=C(C(=O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C)O)O</smiles> is an alkaloid that is the 14-nor derivative of pseurotin A. Isolated from Aspergillus sydowii, it exhibits antibacterial, antileishmanial and anticancer activities. It has a role as an antibacterial agent, an antineoplastic agent, an antileishmanial agent and an Aspergillus metabolite. It is an azaspiro compound, a lactam, an oxaspiro compound, a secondary alcohol and an alkaloid. It derives from a pseurotin A.
The molecule <smiles>N[C@@H](CCC(=O)N[C@H](C(=O)NCC(=O)O)CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(O)=O)[C@H](C/C=C\C/C=C\CC)O)C(=O)O</smiles> is A docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 13R via a sulfide linkage. It has the role of human metabolite. It is a conjugate acid of (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(2-).  It is also related to or classified as organic sulfide .   It is also related to or classified as secondary alcohol . It is also related to or classified as docosanoid, glutathione conjugate, tricarboxylic acid.
The molecule <smiles>C1=CC(=CC(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl</smiles> is a trichlorobiphenyl that is 1,4-dichlorobenzene in which one of the hydrogens has been replaced by a 3-chlorophenyl group. It is a trichlorobiphenyl, a dichlorobenzene and a member of monochlorobenzenes.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](O)C\C(C)=C\CC\C(C)=C\C[C@@H](OC(C)=O)[C@]1(C)O[C@@]21[H]</smiles> is A cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has the role of antineoplastic agent. It has the role of coral metabolite. It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>OC(=O)CCC\C=C\CC\C=C\CCCCCC\C=C\CCCCCCCC</smiles> is 5,9,17-hexacosatrienoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CSc1nc(NC\C=C(\C)CO)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1</smiles> is A nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a cis-4-hydroxy-Delta(2)-isopentenyl group. Its functional parent is adenosine. It is also related to or classified as nucleoside analogue.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is the trianion resulting from the removal of the three protons from the diphosphate group of all-trans-pentaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C/C/1=C\\C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O3)C)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide and a macrocycle.
The molecule <smiles>CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> is conjugate base of prostaglandin C1. It has the role of human metabolite. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>c1ccc2[nH]cnc2c1</smiles> is the 1H-tautomer of benzimidazole. It is a conjugate acid of benzimidazolide. It is also related to or classified as benzimidazole . It is also related to or classified as polycyclic heteroarene.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride resulting from the formal condensation of the carboxy group of icosanoic acid with one of the primary hydroxy groups of glycerol. It has a role as a plant metabolite. It derives from an icosanoic acid.
The molecule <smiles>[Na+].[Na+].CC(O)(P(O)([O-])=O)P(O)([O-])=O</smiles> is an organic sodium salt resulting from the replacement of two protons from etidronic acid (one from from each of the phosphonic acid groups) by sodium ions. It has the role of antineoplastic agent. It has the role of chelator. It has the role of bone density conservation agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)COP(=O)(O)O)O</smiles> is a 2'-deoxycytidine phosphate that is 2'-deoxycytidine-5'-monophosphate in which the hydrogen at position 5 on the cytosine ring is replaced by iodine. It is a 2'-deoxycytidine phosphate and an organoiodine compound. It derives from a 2'-deoxycytosine 5'-monophosphate.
The molecule <smiles>O1C(C(OC)C(=O)C2=C1C=C(O)C(OC)=C2O)C3=C(O)C(O)=C(OC)C=C3</smiles> is 2-(2,3-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CN(C1CCCCC1)C2=NC=CC(=N2)C3=CN=C4N3C=CC=C4</smiles> is an aminopyrimidine that is N-cyclohexyl-N-methylpyrimidin-2-amine in which the pyrimidine ring is substituted at position 4 by an imidazo[1,2-a]pyridin-3-yl group. It is an inhibitor of interleukin-1 receptor-associated kinase 4 (IRAK-4; EC 2.7.11.1). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an imidazopyridine and an aminopyrimidine.
The molecule <smiles>C1C(OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=CC=C4</smiles> is a flavanone 7-O-beta-D-glucoside that consists of 7-hydroxyflavanone attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is a flavanone 7-O-beta-D-glucoside and a monosaccharide derivative.