The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCC(=O)[O-])[131I].[Na+]</smiles> is an isotopically modified compound, an organic sodium salt and a sodium 2-iodohippurate. It has a role as a radiopharmaceutical. It derives from a N-benzoylglycine.


The molecule <smiles>Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl</smiles> <smiles>Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl</smiles> is A chloroaniline that consists of two 2-chloroaniline units joined by a methylene bridge. It has the role of metabolite . It is also related to or classified as chloroaniline .


The molecule <smiles>CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-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>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is A branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->2), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->2) a fifth D-mannose residue. It is also related to or classified as mannopentaose .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O</smiles> is a flavin adenine dinucleotide in which the substituent at position 10 of the flavin nucleus is a 5'-adenosyldiphosphoribityl group. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite, a prosthetic group and a cofactor. It is a conjugate acid of a FAD(3-).


The molecule <smiles>O(CC1=CC=CC=C1)C(=O)CC</smiles> <smiles>O(CC1=CC=CC=C1)C(=O)CC</smiles> is Benzyl propionate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC[NH+](CC)CC.NC1=C(Cl)C(=NC(=N1)C1CC1)C([O-])=O</smiles> <smiles>CC[NH+](CC)CC.NC1=C(Cl)C(=NC(=N1)C1CC1)C([O-])=O</smiles> is the triethylammonium salt of aminocyclopyrachlor. It has the role of herbicide . It is also related to or classified as organoammonium salt .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C1=CC=CC(=C1)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NCCNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N)O</smiles> is an oligopeptide composed of the tripeptide unit L-alpha-glutamyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine It has a role as a peptidomimetic.


The molecule <smiles>C1C[C@@H](O[C@@H]1COP(=O)(O)O)O</smiles> is a 2,3-dideoxyribose phosphate that is the 2,3-dideoxy analogue of beta-D-ribofuranose 5-phosphate. It has a role as a Mycoplasma genitalium metabolite.


The molecule <smiles>C1[C@@]2([C@@](C[C@H](O)[C@]2(C(=O)[O-])NC(CS(N)(=O)=O)=O)(C(C(N)=O)=CN1)[H])[H]</smiles> <smiles>C1[C@@]2([C@@](C[C@H](O)[C@]2(C(=O)[O-])NC(CS(N)(=O)=O)=O)(C(C(N)=O)=CN1)[H])[H]</smiles> is major microspecies at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as carboxylic acid anion  . It is also related to or classified as sulfonamide  .


The molecule <smiles>C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(cc(=O)c3c2O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A tetrahydroxyflavone that consists of isoorientin substituted by a rhamnosyl moiety at position 2". It has the role of antifeedant . It has the role of plant metabolite . Its functional parent is isoorientin . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as flavone C-glycoside .


The molecule <smiles>OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O</smiles> is alpha-L-arabinofuranose. It has the role of allergen . It is also related to or classified as L-arabinofuranose  .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid obtained by formal condensation of the carboxy group of chenodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has the role of human urinary metabolite . Its functional parent is chenodeoxycholic acid . It is a conjugate acid of chenodeoxycholic acid 24-O-(beta-D-glucuronide)(1-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , O-acyl carbohydrate .


The molecule <smiles>C/C/1=C/C=C(/CCC2=C[C@@H](C/C(=C/CC1)/C)OC2=O)\\C(=C)C</smiles> is a cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone and a macrocycle.


The molecule <smiles>[H]C(=O)C(\CC([O-])=O)=C/C=C(\O)C([O-])=O</smiles> <smiles>[H]C(=O)C(\CC([O-])=O)=C/C=C(\O)C([O-])=O</smiles> is dicarboxylate anion of 5-formyl-2-hydroxyhepta-2,4-dienedioic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC(O)=CC=C4)NC3=O)C)=CC=C1</smiles> <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC(O)=CC=C4)NC3=O)C)=CC=C1</smiles> is 15-De-N-methyl-thaxtomin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COc1ccc(cc1)C(=O)N1CCCC1=O</smiles> <smiles>COc1ccc(cc1)C(=O)N1CCCC1=O</smiles> is aniracetam.  It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as N-acylpyrrolidine .


The molecule <smiles>ClC1=C(Cl)C2=C(C=CC=C2)C(=O)O1</smiles> <smiles>ClC1=C(Cl)C2=C(C=CC=C2)C(=O)O1</smiles> is A member of the class of isocoumarins that is isocoumarin substituted by chloro groups at positions 3 and 4. It is a serine protease inhibitor. It has the role of geroprotector . It has the role of serine protease inhibitor . It is also related to or classified as organochlorine compound  . It is also related to or classified as isocoumarins .


The molecule <smiles>CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO</smiles> is a pyridoindole that is 1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indole which is substituted on the tetrahydropyridine nitrogen by a methyl group and on the indole nitrogen by a p-[N-(hydroxy)aminocarbonyl]benzyl group. It is a histone deacetylase 6 (HDAC6) inhibitor that is selective against all the other isozymes (1000-fold) except HDAC8 (57-fold). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a pyridoindole, a hydroxamic acid and a tertiary amino compound.


The molecule <smiles>C1([As](O)O)=CC=C(C=C1)[N+](=O)[O-]</smiles> <smiles>C1([As](O)O)=CC=C(C=C1)[N+](=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is phenylarsonous acid . It is also related to or classified as C-nitro compound , arsonous acids .


The molecule <smiles>C=1(C(=C(C(=C(C1C)O)C(=O)[O-])C)C)O</smiles> <smiles>C=1(C(=C(C(=C(C1C)O)C(=O)[O-])C)C)O</smiles> is A dihydroxybenzoate that is the conjugate base of 3,5-dimethylorsellinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxybenzoate  .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCC(=O)O)OO</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a N-acylglycine, a fatty amide and a lipid hydroperoxide. It derives from a 15(S)-HPETE. It is a conjugate acid of a N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycinate.


The molecule <smiles>CC(=C)C1CC=C(C)C(=O)C1</smiles> <smiles>CC(=C)C1CC=C(C)C(=O)C1</smiles> is A p-menthane monoterpenoid that consists of cyclohex-2-enone having methyl and isopropenyl substituents at positions 2 and 5, respectively. It has the role of allergen . It is also related to or classified as carvones , botanical anti-fungal agent .


The molecule <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)=O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC([O-])=O)C)[H])[H])C)=O)[H])C</smiles> is A cholanic acid anion that is the conjugate base of 7,12-dioxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as cholanic acid anion .


The molecule <smiles>C[C@@]1(CO)OP(O)(=O)OP(O)(=O)OC[C@H]1O</smiles> <smiles>C[C@@]1(CO)OP(O)(=O)OP(O)(=O)OC[C@H]1O</smiles> is 2-C-methyl-D-erythritol 2,4-cyclic diphosphate. It has the role of Escherichia coli metabolite . It is a conjugate acid of 2-C-methyl-D-erythritol 2,4-cyclic diphosphate(2-) . It is also related to or classified as tetritol phosphate .


The molecule <smiles>O([C@@H]1[C@H](OC2=C(C1)C=CC(O)=C2)C3=CC(O)=C(O)C=C3)[C@@H]4OCC(O)[C@@H](O)[C@@H]4O</smiles> <smiles>O([C@@H]1[C@H](OC2=C(C1)C=CC(O)=C2)C3=CC(O)=C(O)C=C3)[C@@H]4OCC(O)[C@@H](O)[C@@H]4O</smiles> is anadanthoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@@](N2)(C)C(C)C)=O</smiles> <smiles>C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@@](N2)(C)C(C)C)=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazamox. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1C(NC(=O)N1)C(=O)O</smiles> is this compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. It is an imidazolidinone, a member of ureas and a monocarboxylic acid. It derives from an alpha-amino acid.


The molecule <smiles>COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O</smiles> <smiles>COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O</smiles> is conjugate base of biochanin A 7-O-(6-O-malonyl-beta-D-glucoside). It is a conjugate acid of biochanin A 7-O-beta-D-glucoside 6''-O-malonate(2-) . It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-sterol consisting of an ergostane skeleton with double bonds at 7- and 22-positions. It has the role of metabolite . It has the role of antifungal agent . It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of anti-HSV-1 agent . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>CC(C)[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)C1=CC=C(C=C1)C2=CC=CC=C2</smiles> is a hydroxamic acid that is N-hydroxy-D-valinamide in which the alpha-amino group has been substituted by isopropoxy and [biphenyl]-4-ylsulfonyl groups. A selective matrix metalloproteinase-2 (MMP-2) inhibitor, it is one of the most potent inducers of autophagy. Its physiological roles include angiogenesis, cancer metastasis, embryogenesis, tissue remodeling in development, and wound healing. It has a role as an EC 3.4.24.24 (gelatinase A) inhibitor, an autophagy inducer, an antineoplastic agent and a melanin synthesis inhibitor. It is a hydroxamic acid and a D-valine derivative.


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(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC(O)=O</smiles> <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(O)C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 2-oxoglutaric acid. Its functional parent is 2-oxoglutaric acid . It is a conjugate acid of 2-oxoglutaryl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])([H])[C@@H](CO)O)C)O)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])([H])[C@@H](CO)O)C)O)[H])[H]</smiles> is A C21-steroid that is corticosterone in which the 20-oxo group has been reduced to a hydroxy group. Its functional parent is corticosterone .  It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 21-hydroxy steroid , 20-hydroxy steroid .


The molecule <smiles>C1=CC(=CC=C1/C=C/C2=CC(=C(C=C2)/C=C/C3=CC=C(C=C3)O)Br)O</smiles> is an organobromine compound that is bromobenzene in which the hydrogens at positions 2 and 5 are replaced by 4-hydroxystyryl groups. It has a role as a fluorescent dye. It is an organobromine compound and a polyphenol.


The molecule <smiles>C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc1[nH]5)[nH]4)[nH]3)[nH]2</smiles> <smiles>C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc1[nH]5)[nH]4)[nH]3)[nH]2</smiles> is porphyrinogen.  It is also related to or classified as porphyrinogens  . It is also related to or classified as tetrapyrrole fundamental parent , calixpyrrole .


The molecule <smiles>[H]C(=O)CCC(=O)C([O-])=O</smiles> <smiles>[H]C(=O)CCC(=O)C([O-])=O</smiles> is the conjugate base of 2,5-dioxopentanoic acid; major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion .


The molecule <smiles>[NH3+]CCS</smiles> <smiles>[NH3+]CCS</smiles> is an ammonium ion that is the conjugate acid of cysteamine; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of cysteamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C(O)(=O)CCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>C(O)(=O)CCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is tricosanedioic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])OO2)O</smiles> is conjugate base of prostaglandin H2. It has a role as a human metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It is a conjugate base of a prostaglandin H2.


The molecule <smiles>O=C1N2C(C(=O)OC(/C(=C/C(C(O)C)C)/C)CC=C(C(O)C(CC(C=C(C(CC(CC(C(C(CC3OC(C1=O)(O)C(CC3)C)O)C)O)O)O)C)C)C)CC)CCCC2</smiles> <smiles>O=C1N2C(C(=O)OC(/C(=C/C(C(O)C)C)/C)CC=C(C(O)C(CC(C=C(C(CC(CC(C(C(CC3OC(C1=O)(O)C(CC3)C)O)C)O)O)O)C)C)C)CC)CCCC2</smiles> is Meridamycin. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-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-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(CCCCCC)CCCC(O)=O</smiles> <smiles>O=C(CCCCCC)CCCC(O)=O</smiles> is 4-heptanoyl butyric acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>CC1(C)C2CCC1(C)OC(=O)C2</smiles> <smiles>CC1(C)C2CCC1(C)OC(=O)C2</smiles> is A delta-lactone that is 2-oxabicyclo[3.2.1]octan-3-one substituted by methyl groups at positions 1, 8 and 8 respectively. It has the role of plant metabolite . It is also related to or classified as delta-lactone  .


The molecule <smiles>CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C(=O)OC</smiles> <smiles>CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C(=O)OC</smiles> is A member of the juvenile hormone family of compounds that is the methyl ester of methyl (2E,6E,10R,11S)-10,11-epoxy-7-ethyl-3,11-dimethyl-2,6-tridecanoic acid.  It is also related to or classified as epoxide  . It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as enoate ester  . It is also related to or classified as juvenile hormone .


The molecule <smiles>C1COC2=CC=CC=C2C1C3=CC=CC=C3</smiles> is the simplest member of the class of neoflavans, that is 3,4-dihydro-2H-1-benzopyran substituted by a phenyl group at position 4.


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)NC3=C(ON=C3C)C</smiles> <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)NC3=C(ON=C3C)C</smiles> is 1-[[(3R,9S,10S)-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]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/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 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA.


The molecule <smiles>COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2F)N)Cl)C(=O)O)Cl</smiles> is a pyridinemonocarboxylic acid that is picolinic acid which is substituted at positions 3, 4, 5, and 6 by chlorine, amino, fluorine, and 4-chloro-2-fluoro-3-methoxyphenyl groups, respectively. An auxin herbicide developed by Dow AgroSciences and sold as the corresponding benzyl ester, florpyrauxifen-benzyl. It has a role as a herbicide and a synthetic auxin. It is a pyridinemonocarboxylic acid, an aminopyridine, a biaryl, a member of monochlorobenzenes, a member of monofluorobenzenes and an aromatic ether.


The molecule <smiles>Oc1ccc(C([O-])=O)c(C([O-])=O)c1O</smiles> <smiles>Oc1ccc(C([O-])=O)c(C([O-])=O)c1O</smiles> is dicarboxylate anion of 3,4-dihydroxyphthalic acid; major species at pH 7.3. Its functional parent is phthalate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>O=C(OC)CCCCCC(CCC/C=C/CC)=O</smiles> <smiles>O=C(OC)CCCCCC(CCC/C=C/CC)=O</smiles> is formyl 7-oxo-11E-tetradecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O)O</smiles> is a prostaglandins E. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin E3(1-).


The molecule <smiles>[H]C(=O)Nc1ccc(O)cc1C(=O)CC(N)C(O)=O</smiles> <smiles>[H]C(=O)Nc1ccc(O)cc1C(=O)CC(N)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is 5-hydroxykynurenine bearing an N-formyl substituent. It has the role of human metabolite . Its functional parent is N-formylkynurenine . Its functional parent is 5-hydroxykynurenine . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O</smiles> <smiles>COC1=CC(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O</smiles> is A N(1),N(5),N(10)-triferuloyl spermidine in which the three double bonds adopt trans-configuration. Its functional parent is trans-ferulic acid . It is also related to or classified as N(1),N(5),N(10)-triferuloyl spermidine  .


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)CN(C)CC3=CC=CC=C3</smiles> <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)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-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>CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC</smiles> is a member of benzimidazoles, a sulfoxide and a member of pyridines. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It is a conjugate acid of a rabeprazole(1-).


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E)-10-hydroxydec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an (E)-10-hydroxydec-2-enoic acid and an oscr#15.


The molecule <smiles>COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1</smiles> <smiles>COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1</smiles> is bosentan. It has the role of antihypertensive agent . It has the role of endothelin receptor antagonist . It is also related to or classified as primary alcohol  . It is also related to or classified as sulfonamide  . It is also related to or classified as pyrimidines .


The molecule <smiles>C(O)(=O)/C=C/C=C/C/C=C/C(C)=O</smiles> <smiles>C(O)(=O)/C=C/C=C/C/C=C/C(C)=O</smiles> is 9-oxo-2,4,5,7-decatetraenoic acid. It is also related to or classified as allenes  . It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the L-stereoisomer of sorbopyranose. It is also related to or classified as L-sorbose  . It is also related to or classified as sorbopyranose  .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N)O</smiles> is a tripeptide composed of L-lysine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-aspartic acid and a L-tyrosine.


The molecule <smiles>CC(C)CCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O</smiles> is a phosphosphingolipid that is 15-methylhexadecasphinganine bearing a single phospho substituent at position 1. It derives from a 15-methylhexadecasphinganine. It is a conjugate acid of a 15-methylhexadecasphinganine 1-phosphate(1-).


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@@]3([C@]1(O)[C@H](O[C@@H](C3)CC(=O)O)CCC)O</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@@]3([C@]1(O)[C@H](O[C@@H](C3)CC(=O)O)CCC)O</smiles> is Frenolicin E. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>[Be]</smiles> <smiles>[Be]</smiles> is alkaline earth metal atom with atomic number 4. It has the role of carcinogenic agent . It has the role of epitope . It has the role of adjuvant . It is also related to or classified as alkaline earth metal atom , metal allergen .


The molecule <smiles>CCCCCCCCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O</smiles> <smiles>CCCCCCCCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O</smiles> is N-[2-(3,4-dihydroxyphenyl)ethyl]-9-octadecenamide. Its functional parent is dopamine . It is also related to or classified as secondary carboxamide  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is an apigenin derivative having an alpha-(1->2)-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has the role of metabolite . Its functional parent is apigenin . It is also related to or classified as neohesperidoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-monolysocardiolipin in which the remaining phosphatidyl acyl groups at positions 1, 2 and 2' are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2,2'-trilinoleoyl-1'-monolysocardiolipin(2-).


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)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp and a beta-maltose.


The molecule <smiles>C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O</smiles> is an organic heteropentacyclic compound that is picrotoxinin in which the olefinic double bond has undergone addition of water to give the corresponding tertiary alcohol. It is the less toxic component of picrotoxin, lacking GABA activity. It has a role as a plant metabolite. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone, a diol and a picrotoxane sesquiterpenoid. It derives from a picrotoxinin.


The molecule <smiles>C[C@H]([NH2+]CCC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>C[C@H]([NH2+]CCC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is dizwitterionic form of N(5)-(L-1-carboxyethyl)-L-ornithine having anionic carboxy groups and cationic amino groups; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)NC(=O)C)=O</smiles> <smiles>C([C@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)NC(=O)C)=O</smiles> is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of N-acetyl-D-mannosamine 6-phosphate. It has the role of human metabolite . It is also related to or classified as N-acyl-D-mannosamine 6-phosphate(2-)  .


The molecule <smiles>O=C(CCCC(O)=O)/C=C/C=C\CCCCCCCCC</smiles> <smiles>O=C(CCCC(O)=O)/C=C/C=C\CCCCCCCCC</smiles> is an octadecanoid that is (6E,8Z)-octadecadienoic acid carrying an additional oxo substituent at position 5. It has the role of human metabolite .   It is also related to or classified as enone  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid , octadecanoid , oxo fatty acid .


The molecule <smiles>CC(=C)[C@H]1CCC(CO)=CC1</smiles> <smiles>CC(=C)[C@H]1CCC(CO)=CC1</smiles> is A perillyl alcohol in which the chiral centre has S configuration. It is also related to or classified as perillyl alcohol  .


The molecule <smiles>CC/C=C\\CC/C=C/C=O</smiles> is an enal that is (2E,6Z)-nona-2,6-diene substituted by an oxo group at position 1. It has a role as a plant metabolite. It is an enal and a trans-2,3-unsaturated fatty aldehyde.


The molecule <smiles>O=C1O[C@H](CC=2C1=C(O)C3=C(OC)C=C(O)C=C3C2)CCC</smiles> <smiles>O=C1O[C@H](CC=2C1=C(O)C3=C(OC)C=C(O)C=C3C2)CCC</smiles> is Penicitor A. 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)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-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-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(O[C@H]1[C@@H]2C=C[C@H]([C@@H](CC)C)[C@@]([C@H]2[C@H](C)C[C@H]1O)(C(=O)CCO)C)/C=C(/CC(=O)OC)\C</smiles> <smiles>O=C(O[C@H]1[C@@H]2C=C[C@H]([C@@H](CC)C)[C@@]([C@H]2[C@H](C)C[C@H]1O)(C(=O)CCO)C)/C=C(/CC(=O)OC)\C</smiles> is Tandyukisin B. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C1Oc2ccccc2CC1c1ccccc1</smiles> <smiles>C1Oc2ccccc2CC1c1ccccc1</smiles> is the simplest member of the class of isoflavans that is chromane substituted by a phenyl substituent at position 3. It is also related to or classified as isoflavans  .


The molecule <smiles>CC1=CC(=O)[C@@H](C1(C)C)CC(=O)[O-]</smiles> is a 4-oxo monocarboxylic acid anion that is the conjugate base of [(R)-2,2,3-trimethyl-2-oxocyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid.


The molecule <smiles>CC(N)CN</smiles> <smiles>CC(N)CN</smiles> is A diamine that is propane substituted by amino groups at positions 1 and 2. Propylenediamine is commonly used as a bidentate ligand in the formation of coordination complexes. It has the role of ligand . It is also related to or classified as diamine  .


The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O</smiles> is a beta-D-glucosiduronate resulting from the deprotonation of the carboxy group of 4-methylumbelliferone beta-D-glucuronide. The major species at pH 7.3. It is a monocarboxylic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 4-methylumbelliferone beta-D-glucuronide.


The molecule <smiles>O=C1C=2C(C=C(/C=C/C)N(C2)C(C(=O)O)CCC(=O)O)=CC=3C1(OC(=O)C3C(=O)CCCCC)C</smiles> <smiles>O=C1C=2C(C=C(/C=C/C)N(C2)C(C(=O)O)CCC(=O)O)=CC=3C1(OC(=O)C3C(=O)CCCCC)C</smiles> is Water-soluble monascus-pigment 7. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an L-rhamnopyranose having alpha-configuration at the anomeric centre. It has the role of epitope . It is also related to or classified as L-rhamnopyranose  .


The molecule <smiles>C1(=C(C2=C(C=CC=C2)C(=C1CC=C(C)C)O)O)C(=O)[O-]</smiles> <smiles>C1(=C(C2=C(C=CC=C2)C(=C1CC=C(C)C)O)O)C(=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is 1,4-dihydroxy-2-naphthoate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>OC(=O)C(=O)c1cccc(c1)C(O)=O</smiles> <smiles>OC(=O)C(=O)c1cccc(c1)C(O)=O</smiles> is 3-oxalobenzoic acid. Its functional parent is benzoic acid . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>O=C(CCCC(O)=O)/C=C/C=C\C=C\[C@H](C/C=C\CCCCC)O</smiles> <smiles>O=C(CCCC(O)=O)/C=C/C=C\C=C\[C@H](C/C=C\CCCCC)O</smiles> is an icosanoid that is (6E,8Z,10E,14Z)-icosatetraenoic acid substituted at positions 5 and 12 by oxo and hydroxy groups respectively. It has the role of human blood serum metabolite .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as icosanoid  . It is also related to or classified as enone  . It is also related to or classified as hydroxy polyunsaturated fatty acid , oxo fatty acid .


The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C\\C(=O)[O-])/C)O)(C)C</smiles> is an abscisic acid anion derived from (+)-abscisic acid. It is a 2-cis-abscisate and an apo carotenoid sesquiterpenoid. It is a conjugate base of a (+)-abscisic acid.


The molecule <smiles>CC1OC2(N(C1)CC(NC=3C2=CC(=CC3)Cl)=O)C4=CC=CC=C4</smiles> <smiles>CC1OC2(N(C1)CC(NC=3C2=CC(=CC3)Cl)=O)C4=CC=CC=C4</smiles> is Oxazolam. It is also related to or classified as hemiaminal ether  . It is also related to or classified as organic molecular entity .


The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose consisting of two D-mannopyranose residues joined by a (1->3) glycosidic bond. Its functional parent is D-mannopyranose . It is also related to or classified as partially-defined glycan , glycosylmannose .


The molecule <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)O</smiles> <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)O</smiles> is A 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (S)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of (S)-warfarin(1-) . It is also related to or classified as 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one  .


The molecule <smiles>O(CC=1C=C(C=CC1)C)C(=O)C</smiles> <smiles>O(CC=1C=C(C=CC1)C)C(=O)C</smiles> is (3-Methylphenyl)methyl acetate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-{beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Glcp-(1->3)}-beta-D-Glcp-(1->4)}-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a heptasaccharide derivative, a bridged compound, a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.


The molecule <smiles>C[C@H]1CC[C@@H]2[C@H]1C(OC=C2C)O</smiles> is a cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aR,7S,7aS)-diastereomer. It has a role as a pheromone and a plant metabolite. It is a cyclopentapyran, an iridoid monoterpenoid and a lactol.


The molecule <smiles>NC1=NC2=C(N=CN2[C@@H]2C[C@H](COP([O-])([O-])=O)C=C2)C(=O)N1</smiles> <smiles>NC1=NC2=C(N=CN2[C@@H]2C[C@H](COP([O-])([O-])=O)C=C2)C(=O)N1</smiles> is an organophosphate oxoanion that is the dianion of carbovir monophosphate, arising from deprotonation of the monophosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-arachidonoylglycerone 3-phosphate.


The molecule <smiles>OC(\C=C/C([O-])=O)=C\C([O-])=O</smiles> <smiles>OC(\C=C/C([O-])=O)=C\C([O-])=O</smiles> is dicarboxylate anion of 3-hydroxy-cis,cis-muconic acid; major species at pH 7.3. It is also related to or classified as polyunsaturated dicarboxylic acid dianion  .


The molecule <smiles>O=C1N2[C@@](OC(C(=C)C)(C)C)(C(=O)NC1=CC=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> <smiles>O=C1N2[C@@](OC(C(=C)C)(C)C)(C(=O)NC1=CC=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> is 9xi-O-2(2,3-dimethylbut-3-enyl)brevianamide Q. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1</smiles> is A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5 and 8 and a farnesyl chain at position 2. It has been isolated from various cultivars of wheat. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite .  It is also related to or classified as tocotrienol  . It is also related to or classified as vitamin E .


The molecule <smiles>C1CN(C(=N[N+](=O)[O-])N1)CC2=CN=C(C=C2)Cl</smiles> is an imidazolidine that is N-nitroimidazolidin-2-imine bearing a (6-chloro-3-pyridinyl)methyl substituent at position 1. It has a role as a nicotinic acetylcholine receptor agonist, a neonicotinoid insectide, a xenobiotic, an environmental contaminant and a genotoxin. It is a member of imidazolidines and a monochloropyridine. It derives from a 2-chloropyridine.


The molecule <smiles>NC(=O)CCCC([O-])=O</smiles> <smiles>NC(=O)CCCC([O-])=O</smiles> is A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of glutaramic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CCCCC(/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a HETE anion that is the conjugate base of 16-HETE, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16-HETE.


The molecule <smiles>[H][C@]12C[C@]34CCO[C@@]3([H])CCN3CC[C@@]5(c6cccc(OC)c6N6C[C@@]7(C1)[C@@]([H])(O[C@]256)N1CC[C@@]25C(Nc6ccccc26)=C(C[C@@]2(CCO[C@@]72[H])[C@]15[H])C(=O)OC)[C@]43[H]</smiles> <smiles>[H][C@]12C[C@]34CCO[C@@]3([H])CCN3CC[C@@]5(c6cccc(OC)c6N6C[C@@]7(C1)[C@@]([H])(O[C@]256)N1CC[C@@]25C(Nc6ccccc26)=C(C[C@@]2(CCO[C@@]72[H])[C@]15[H])C(=O)OC)[C@]43[H]</smiles> is A polycyclic indole alkaloid that is obtained from the root bark of Voacanga africana. It has the role of plant metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as spiro compound , aromatic ether , bridged compound , organic heteropolycyclic compound , indole alkaloid .


The molecule <smiles>NC(CC(O)=O)CC(O)=O</smiles> <smiles>NC(CC(O)=O)CC(O)=O</smiles> is A 1,5-dicarboxylic acid compound having a 3-amino substituent. It has been isolated from the extracts of the algae, Chondria armata. It has the role of marine metabolite . It has the role of algal metabolite . Its functional parent is glutaric acid . It is a conjugate acid of isoglutamate(1-) . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>C=12C(=CC(=CC1)Cl)NC(NC2=O)=C(C(C=3C=CC(=CC3Cl)Cl)=O)C#N</smiles> <smiles>C=12C(=CC(=CC1)Cl)NC(NC2=O)=C(C(C=3C=CC(=CC3Cl)Cl)=O)C#N</smiles> is A member of the class of quinazolines that functions as a ATPase motor cytoplasmic dynein inhibitor. It has the role of ATPase motor cytoplasmic dynein inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as enone  . It is also related to or classified as quinazolines .


The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@H](C5(C)C)O)O)C)C)C</smiles> is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3alpha-stereoisomer). It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of a lupane.


The molecule <smiles>CC(C)=CCC1=CC(=O)C=CC1=O</smiles> <smiles>CC(C)=CCC1=CC(=O)C=CC1=O</smiles> is A member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogen at position 2 has been replaced by a prenyl group. Its functional parent is 1,4-benzoquinone . It is also related to or classified as 1,4-benzoquinones  .


The molecule <smiles>S([C@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OC/C=C(/C(=O)O)\C)C=C2)C</smiles> <smiles>S([C@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OC/C=C(/C(=O)O)\C)C=C2)C</smiles> is Bilain A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O(CC=1C(=CC=CC1)C)C(=O)C</smiles> <smiles>O(CC=1C(=CC=CC1)C)C(=O)C</smiles> is 2-Methylbenzyl alcohol acetate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CC1=CC(=CC(=C1Cl)C)O</smiles> is a member of the class of phenols that is 3,5-xylenol which is substituted at position 4 by chlorine. It is bactericidal against most Gram-positive bacteria but less effective against Staphylococci and Gram-negative bacteria, and often inactive against Pseudomonas species. It is ineffective against bacterial spores. It has a role as an antiseptic drug, a disinfectant and a molluscicide. It is a member of phenols and a member of monochlorobenzenes. It derives from a 3,5-xylenol.


The molecule <smiles>C(C(=O)C(C(=O)[O-])N)OP(=O)([O-])[O-]</smiles> is trianion of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2-amino-3-oxo-4-(phosphonooxy)butanoic acid.


The molecule <smiles>CC1=CC=C(C=C1)/C(=C\\CN2CCCC2)/C3=CC=CC=N3.O.Cl</smiles> is a hydrate that is the monohydrate form of triprolidine hydrochloride. A sedating antihistamine, it is used for the symptomatic relief of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It contains a triprolidine hydrochloride (anh.).


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion obtained by removal of the three protons from the diphosphate group of 2-trans,6-trans-farnesyl diphosphate. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O=C1C2=C(O)C=3C(=C(O)C=C(C3)C)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> <smiles>O=C1C2=C(O)C=3C(=C(O)C=C(C3)C)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is Sharkquinone. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CC1CCCCC1NC(=S)NC(=O)C2=CC=CC=C2Br</smiles> <smiles>CC1CCCCC1NC(=S)NC(=O)C2=CC=CC=C2Br</smiles> is 2-bromo-N-[[(2-methylcyclohexyl)amino]-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O[C@@H](CCCCC)/C=C/C=C\C/C=C\C=C\C(=O)CCCC(O)=O</smiles> <smiles>O[C@@H](CCCCC)/C=C/C=C\C/C=C\C=C\C(=O)CCCC(O)=O</smiles> is an icosanoid that is (6E,8Z,11Z,13E)-icosatetraenoic acid substituted at positions 5 and 15 by oxo and hydroxy groups respectively. It has the role of human xenobiotic metabolite . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as icosanoid  . It is also related to or classified as enone  . It is also related to or classified as hydroxy polyunsaturated fatty acid , oxo fatty acid .


The molecule <smiles>OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O</smiles> is A D-sorbopyranose with an alpha-configuration at the anomeric center. It is also related to or classified as D-sorbopyranose  .


The molecule <smiles>[C@H]([C@@H](C(=O)[O-])O)(C(=O)O)O</smiles> is a tartrate(1-). It is a conjugate base of a D-tartaric acid. It is a conjugate acid of a D-tartrate(2-). It is an enantiomer of a L-tartrate(1-).


The molecule <smiles>[Be+]</smiles> <smiles>[Be+]</smiles> is beryllium(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as beryllium cation .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)N</smiles> <smiles>C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)N</smiles> is 2-chloro-4-nitrobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[Kr]</smiles> <smiles>[Kr]</smiles> is krypton atom. It has the role of NMR chemical shift reference compound . It is also related to or classified as noble gas atom , p-block element atom .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H](O)[C@@H](O)[C@H](O8)CSC)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H](O)[C@@H](O)[C@H](O8)CSC)O)O)O)CO</smiles> is an octasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, three mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as octasaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> is a C85 alpha-mycolic acid produced by Mycobacterium tuberculosis having a C58 meromycolic chain with one cis cyclopropyl function, one methoxy function and one methyl subsituent, and a saturated C24 alpha-branch. It has a role as a bacterial metabolite and an allergen. It is a mycolic acid and a hydroxy fatty acid.


The molecule <smiles>[C@@H]1(O)[C@H](O)[C@H](O)[C@@H](O)C(=O)C1</smiles> <smiles>[C@@H]1(O)[C@H](O)[C@H](O)[C@@H](O)C(=O)C1</smiles> is 2-deoxy-4-epi-scyllo-inosose. It is also related to or classified as scyllo-inositol  . It is also related to or classified as tetrahydroxycyclohexanone .


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)NC3=C(ON=C3C)C</smiles> <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)NC3=C(ON=C3C)C</smiles> is 1-[[(3S,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]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CCC1=CC=C(C=C1)O)[NH2+]CCC2=CC(=C(C=C2)O)O.[Cl-]</smiles> is the hydrochloride salt of dobutamine. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used to increase the contractility of the heart in the management of acute heart failure. It has a role as a cardiotonic drug, a sympathomimetic agent and a beta-adrenergic agonist. It contains a dobutamine.


The molecule <smiles>O(C(=O)CCC)C1=CC=CC=C1</smiles> <smiles>O(C(=O)CCC)C1=CC=CC=C1</smiles> is Phenyl butyrate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>[H][C@]12C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@]1([H])[C@H](O)[C@H](NC)[C@@H](O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O)O2</smiles> <smiles>[H][C@]12C[C@@H](N)[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)O[C@]1([H])[C@H](O)[C@H](NC)[C@@H](O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O)O2</smiles> is an aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group. It has the role of antimicrobial agent . It has the role of antibacterial drug . It is also related to or classified as organic heterobicyclic compound , aminoglycoside , 2-deoxystreptamine derivative .


The molecule <smiles>C=1(C=C(C2=C(C1)O[C@@H](CC2)C3=CC=CC=C3)OC)OC</smiles> <smiles>C=1(C=C(C2=C(C1)O[C@@H](CC2)C3=CC=CC=C3)OC)OC</smiles> is Tephrowatsin E. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-Dgalactosyl residue and an N-acetyl-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD2 with undefined anomeric stereochemistry at the reducing-end galactose residue. It has a role as an epitope. It is an amino oligosaccharide and an amino pentasaccharide.


The molecule <smiles>CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is the maleic acid salt of the active (S)-enantiomer of timolol, comprising equimolar amounts of (S)-timolol and maleic acid. It has a role as an antihypertensive agent, an anti-arrhythmia drug, a beta-adrenergic antagonist and an antiglaucoma drug. It contains a (S)-timolol (anhydrous).


The molecule <smiles>O=C1C=C[C@@]23[C@H](O)C[C@@H](CC2[C@@]1(CCC(=O)OC)C)C(C3)=C</smiles> <smiles>O=C1C=C[C@@]23[C@H](O)C[C@@H](CC2[C@@]1(CCC(=O)OC)C)C(C3)=C</smiles> is 13R-hydroxyplatencinic acid methyl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC</smiles> is 1-[(3S,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]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Nc1nc(O)c2N=C(CO)CNc2n1</smiles> <smiles>Nc1nc(O)c2N=C(CO)CNc2n1</smiles> is A dihydropterin that is 7,8-dihydropteridin-4-ol substituted at positions 2 and 6 by amino and hydroxymethyl groups respectively. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as dihydropterin .


The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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](O)[C@@H](O)[C@H](O7)CSC)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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](O)[C@@H](O)[C@H](O7)CSC)O)O)O)CO</smiles> is A heptasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, two mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as heptasaccharide derivative .


The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)N</smiles> is a tripeptide composed of L-phenylalanine, L-tryptophan, and L-alanine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-tryptophan and a L-alanine.


The molecule <smiles>C1=2C(C=C(OC1=CC(=CC2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=4C=C(OC)C(=C(C4)OC)O[C@H]([C@@H](C5=CC(OC)=C(C=C5)O)O)CO)=O</smiles> <smiles>C1=2C(C=C(OC1=CC(=CC2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=4C=C(OC)C(=C(C4)OC)O[C@H]([C@@H](C5=CC(OC)=C(C=C5)O)O)CO)=O</smiles> is A dihydroxyflavone that is tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether in which the hydroxy hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has the role of plant metabolite . Its functional parent is 3',5'-di-O-methyltricetin . Its functional parent is (-)-(7R,8S)-guaiacylglycerol . It is also related to or classified as beta-D-glucoside  .    It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dimethoxyflavone , polyphenol , monohydroxyflavone , monosaccharide derivative .


The molecule <smiles>CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCC[NH+]3CCCCC3)C4=CC=CC=C4</smiles> is a piperidinium ion resulting from the protonation of the nitrogen atom of flavoxate. It is a conjugate acid of a flavoxate.


The molecule <smiles>S([C@]12N(O[C@H]3[C@H](O)C=C[C@H]([C@]3(C1)O)O)C(=O)[C@]4(OC=5C(OC)=CC=CC5[C@H]4SC)N(C2=O)C)C</smiles> <smiles>S([C@]12N(O[C@H]3[C@H](O)C=C[C@H]([C@]3(C1)O)O)C(=O)[C@]4(OC=5C(OC)=CC=CC5[C@H]4SC)N(C2=O)C)C</smiles> is Penicisulfuranol F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[NH3+]CCCCNC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>[NH3+]CCCCNC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is the conjugate acid of N-caffeoylputrescine; major species at pH 7.3. It is a conjugate acid of N-caffeoylputrescine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H]C(=C([H])C([O-])=O)C(O)=O</smiles> <smiles>[H]C(=C([H])C([O-])=O)C(O)=O</smiles> is hydrogen butenedioate. It is a conjugate acid of butenedioate . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC=1N=CNC1)CO)[C@H](O)C</smiles> <smiles>N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC=1N=CNC1)CO)[C@H](O)C</smiles> is A tripeptide composed of L-threonine, L-serine and L-histidine residues joined in sequence. It is also related to or classified as tripeptide  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N)O)O)N</smiles> is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-amino-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is a conjugate base of a 6'''-hydroxyneomycin C(5+).


The molecule <smiles>C[C@H]1CC[C@@H](CC1=O)C(C)=C</smiles> <smiles>C[C@H]1CC[C@@H](CC1=O)C(C)=C</smiles> is A dihydrocarvone in (S,S) configuration. It is also related to or classified as dihydrocarvone  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9R,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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC1=CC=C(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O</smiles> <smiles>OC1=CC=C(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O</smiles> is A N(1),N(5),N(10)-tricaffeoyl spermidine in which the three double bonds adopt trans-configuration. Its functional parent is trans-caffeic acid . It is also related to or classified as N(1),N(5),N(10)-tricaffeoyl spermidine  .


The molecule <smiles>[C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO)CO[C@H]8O[C@@H]([C@H]([C@@H]8O[C@@H]9O[C@@H]([C@H]([C@@H]9O)O)CO[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@@H]%11[C@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O[C@@H]%12[C@H]([C@H]([C@@H]([C@H](O%12)CO)O)O)O)O)CO</smiles> <smiles>[C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO)CO[C@H]8O[C@@H]([C@H]([C@@H]8O[C@@H]9O[C@@H]([C@H]([C@@H]9O)O)CO[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O[C@@H]%11[C@H]([C@H]([C@@H]([C@H](O%11)CO)O)O)O[C@@H]%12[C@H]([C@H]([C@@H]([C@H](O%12)CO)O)O)O)O)CO</smiles> is an oligosaccharide that is a branched dodecasaccharide comprising six D-arabinofuranose and six mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->2)-alpha-mannosyl-(1->2)-alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl pentasaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. It is also related to or classified as oligosaccharide  .


The molecule <smiles>CCCCC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid.


The molecule <smiles>C=1N(C=C([C@@H]2C[C@H](O)[C@](C21)(C(=O)[O-])NC(CS(N)(=O)=O)=O)C(N)=O)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=6C(N=C5)=C(N)N=CN6)[C@H](O)[C@@H]4O)(=O)[O-])(=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>C=1N(C=C([C@@H]2C[C@H](O)[C@](C21)(C(=O)[O-])NC(CS(N)(=O)=O)=O)C(N)=O)[C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=6C(N=C5)=C(N)N=CN6)[C@H](O)[C@@H]4O)(=O)[O-])(=O)[O-])[C@@H](O)[C@H]3O</smiles> is major microspecies at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CCCCN)N)O</smiles> is a tetrapeptide composed of L-lysine, L-threonine, L-tryptophan and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-tryptophan, a L-threonine and a L-tyrosine.


The molecule <smiles>[H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)N(C)C)C(C)N(C)C(C)=O</smiles> <smiles>[H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)N(C)C)C(C)N(C)C(C)=O</smiles> is A steroid alkaloid that is pregn-5-ene substituted by a dimethylamino group at position 3beta, a methyl group at position 20S, and an acetyl(methyl)amino group at position 21. 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 has the role of plant metabolite .   It is also related to or classified as aza-steroid  . It is also related to or classified as acetamides , steroid alkaloid , tertiary amino compound .


The molecule <smiles>CC(OC1=NC(F)=C(Cl)C(N)=C1Cl)C(=O)OCC1CCCO1</smiles> <smiles>CC(OC1=NC(F)=C(Cl)C(N)=C1Cl)C(=O)OCC1CCCO1</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoic acid with the hydroxy group of tetrahydrofuran-2-ylmethanol. Its functional parent is 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]propanoic acid .  It is also related to or classified as carboxylic ester  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as oxolanes , aromatic ether , aminopyridine , chloropyridine .


The molecule <smiles>N[C@@H](CCC(=O)NO)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)NO)C(O)=O</smiles> is A hydroxamic acid that is L-glutamine hydroxylated at N-5. Its functional parent is L-glutamic acid . It is also related to or classified as glutamic acid derivative , hydroxamic acid .


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@@H]1C)C[C@@](C(=O)NCCCC(=O)C)(C)CC2</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@@H]1C)C[C@@](C(=O)NCCCC(=O)C)(C)CC2</smiles> is Nocarazepine A. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>CC(=CCC1=C(C=C(C=C1)C2=C(C(=O)C3=C4C(=C(C(=C3O2)CC=C(C)C)O)CCC(O4)(C)C)O)O)C</smiles> is an extended flavonoid that is 7-hydroxyflavonol with an additional hydroxy group at position 3', a 2,2-dimethyldihydropyrano ring fused to ring A across positions 5 and 6, and prenyl groups at positions 8 and 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a 7-hydroxyflavonol, an organic heterotricyclic compound, an extended flavonoid, a trihydroxyflavone and a pyranochromane.


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)C(=O)CCCN(C)C</smiles> <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)C(=O)CCCN(C)C</smiles> is N-[(3R,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-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-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H]([C@H]([C@@H](C1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H](C1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO</smiles> is A heptasaccharide composed of three mannopyranose and four arabinofuranose residues in an alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It has the role of epitope . It is also related to or classified as heptasaccharide .


The molecule <smiles>CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC</smiles> is the ester obtained by formal condensation of 4-butylaminobenzoic acid with nonaethylene glycol monomethyl ether. Structurally related to procaine and benzocaine, it has an anaesthetic effect on the stretch sensors in the lungs, and is used as a non-narcotic cough suppressant. It has a role as an antitussive and an anaesthetic. It is a benzoate ester, a substituted aniline and a secondary amino compound. It derives from a 4-(butylamino)benzoic acid and a nonaethylene glycol monomethyl ether.


The molecule <smiles>O(C(C1=CC=CC=C1)C)C(=O)C</smiles> <smiles>O(C(C1=CC=CC=C1)C)C(=O)C</smiles> is 1-Phenylethyl acetate. Its functional parent is benzyl alcohol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>[H][C@]1(CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1=NC(=CS1)C(=O)C1=CC=C(F)C=C1</smiles> <smiles>[H][C@]1(CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1=NC(=CS1)C(=O)C1=CC=C(F)C=C1</smiles> is lCL161 is a small molecule inhibitor of IAPs that has potent antitumour activity in a range of solid tumours. In HCC, response to LCL161 therapy has shown to be mediated by Bcl-2 expression. It has the role of antineoplastic agent . It has the role of apoptosis inducer .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as 1,3-thiazoles , N-acylpyrrolidine , aromatic ketone , L-alanine derivative .


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)CC3=CC=CC=C3</smiles> <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)CC3=CC=CC=C3</smiles> is 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-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>C[C@@H]1[C@@H](C[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-D-abequose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a CDP-alpha-D-abequose(2-).


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)C1CCCCC1</smiles> <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)C1CCCCC1</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>O=C1C(COc2ccccc12)c1ccccc1</smiles> <smiles>O=C1C(COc2ccccc12)c1ccccc1</smiles> is isoflavone in which the double bond between positions 2 and 3 has been reduced to a single bond. It is also related to or classified as isoflavanones  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10R)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)CO</smiles> is 7alpha,26-dihydroxycholest-4-en-3-one. It has the role of bile acid metabolite . It is also related to or classified as 7alpha-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 26-hydroxy steroid , cholestanoid .


The molecule <smiles>C(=O)([C@@H](N)C(C)C)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)C</smiles> <smiles>C(=O)([C@@H](N)C(C)C)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)C</smiles> is A tripeptide composed of L-valine, L-alanine and L-lysine residues joined in sequence. It is also related to or classified as tripeptide  .


The molecule <smiles>C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl</smiles> is a chlorophenylethane that is 1,1,1-trichloro-2,2-diphenylethane substituted by additional chloro substituents at positions 4 of the phenyl substituents. It is a commonly used organochlorine insecticide. It has a role as a bridged diphenyl acaricide, a carcinogenic agent, a persistent organic pollutant and an endocrine disruptor. It is an organochlorine insecticide, a benzenoid aromatic compound, a member of monochlorobenzenes and a chlorophenylethane. It derives from a 1,1,1-trichloro-2,2-diphenylethane and a 4,4'-dichlorodiphenylmethane.


The molecule <smiles>CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O</smiles> <smiles>CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O</smiles> is Fungichromin. It is also related to or classified as macrolide  . It is also related to or classified as antibiotic antifungal drug .


The molecule <smiles>S([C@]12N(O[C@H]3[C@H](O)C=C[C@H]([C@]3(C1)O)O)C(=O)[C@]4(OC=5C(OC)=C(OC)C=CC5[C@H]4SC)N(C2=O)C)C</smiles> <smiles>S([C@]12N(O[C@H]3[C@H](O)C=C[C@H]([C@]3(C1)O)O)C(=O)[C@]4(OC=5C(OC)=C(OC)C=CC5[C@H]4SC)N(C2=O)C)C</smiles> is Penicisulfuranol E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(NC=1O[C@@H]2CCCCCCCCCC[C@H]2N1)/C=C/C3=CC=CC=C3</smiles> <smiles>O=C(NC=1O[C@@H]2CCCCCCCCCC[C@H]2N1)/C=C/C3=CC=CC=C3</smiles> is N-trans-cinnamoyl 2-amino-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[d]oxazole. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C[C@H](C(O)=O)c1ccc(C2CCCCC2)c2ccccc12</smiles> <smiles>C[C@H](C(O)=O)c1ccc(C2CCCCC2)c2ccccc12</smiles> is the R-enantiomer of the racemic drug vedaprofen. The racemate is used for control of pain and inflammation particularly associated with chronic musculoskeletal disorders and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. It is also related to or classified as 2-(4-cyclohexyl-1-naphthyl)propanoic acid  .


The molecule <smiles>[C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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)O)O)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O)O)CO</smiles> <smiles>[C@@H]1(O[C@@H]([C@H]([C@@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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)O)O)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]%10[C@H]([C@H]([C@@H]([C@H](O%10)CO)O)O)O)O)CO</smiles> is A branched decasaccharide comprising six D-arabinofuranose and four mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->2)-alpha-mannosyl-(1->5)-alpha-arabinosyl-(1->2)-alpha-arabinosyl tetrasaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue. It is also related to or classified as decasaccharide .


The molecule <smiles>C1COCCN1CCCS(=O)(=O)O</smiles> is a Good's buffer substance, pKa = 7.2 at 20 ℃. It is a member of morpholines, a MOPS and an organosulfonic acid. It is a conjugate acid of a 3-(N-morpholino)propanesulfonate. It is a tautomer of a 3-(N-morpholiniumyl)propanesulfonate.


The molecule <smiles>CC1CCC(CC1=O)C(C)=C</smiles> <smiles>CC1CCC(CC1=O)C(C)=C</smiles> is A dihydrocarvone resulting from reduction of the endocyclic cyclohexene double bond. It has the role of plant metabolite . It is also related to or classified as dihydrocarvones .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a monosaccharide derivative that is anthracene-9,10-dione substituted by a beta-D-glucopyranosyloxy group at position 1. It is an anthraquinone, a beta-D-glucoside and a monosaccharide derivative.


The molecule <smiles>C=1[C@@]2([C@@](C[C@H](O)[C@]2(C(=O)[O-])NC(CS(N)(=O)=O)=O)(C(C(N)=O)=CN1)[H])[H]</smiles> <smiles>C=1[C@@]2([C@@](C[C@H](O)[C@]2(C(=O)[O-])NC(CS(N)(=O)=O)=O)(C(C(N)=O)=CN1)[H])[H]</smiles> is major microspecies at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as carboxylic acid anion  . It is also related to or classified as sulfonamide  .


The molecule <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@@]3(SC)C(=O)N(C)[C@]4(C(N3O2)=O)OC=5C(OC)=C(OC)C=CC5[C@H]4SC</smiles> <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@@]3(SC)C(=O)N(C)[C@]4(C(N3O2)=O)OC=5C(OC)=C(OC)C=CC5[C@H]4SC</smiles> is Penicisulfuranol D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It has the role of antigen . It has the role of mouse metabolite . It is also related to or classified as phosphatidylcholine 28:0  . It is also related to or classified as tetradecanoate ester  . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C(/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])CCCCCCC(O)=O</smiles> <smiles>C(/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])CCCCCCC(O)=O</smiles> is Linoleic acid(d4). It is also related to or classified as octadecadienoic acid , deuterated fatty acid .


The molecule <smiles>NCCCNCCS</smiles> <smiles>NCCCNCCS</smiles> is an alkanethiol that is the N-3-aminopropyl derivative of cysteamine. Used as the S-phosphorylated prodrug, amifostine, for cytoprotection in cancer chemotherapy and radiotherapy. It has the role of antioxidant . It has the role of drug metabolite . It has the role of radiation protective agent . Its functional parent is cysteamine . It is also related to or classified as diamine  . It is also related to or classified as alkanethiol  .


The molecule <smiles>CCCC[N+]1(C2=CC=CC=C2I(=O)(O1)[O-])C</smiles> is a benziodoxazole compound having hydroxy and oxo substituents at the 1-position and methyl and n-butyl substituents at the 3-position.


The molecule <smiles>[Na+].[Na+].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O</smiles> <smiles>[Na+].[Na+].O=C1O[Sb-]23OC1C1O[Sb-]4(OC(C(O2)C(=O)O3)C(=O)O4)OC1=O</smiles> is disodium bis[mu-tartrato(4-)]diantimonate(2-). It has the role of schistosomicide drug . It is also related to or classified as antimony coordination entity .


The molecule <smiles>C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C[C@@H](O)C1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O</smiles> <smiles>C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C[C@@H](O)C1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O</smiles> is Urdamycin F.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


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)CCC(F)(F)F</smiles> <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)CCC(F)(F)F</smiles> is N-[[(3R,9S,10S)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@@H]([C@H]([C@@H](C1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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)O)O)O)CO</smiles> <smiles>O1[C@@H]([C@H]([C@@H](C1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[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)O)O)O)CO</smiles> is A hexasaccharide composed of two mannopyranose and four arabinofuranose residues in an alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as hexasaccharide .


The molecule <smiles>CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]</smiles> is an organic chloride salt having 3,7-bis(dimethylamino)phenothiazin-5-ium as the counterion. A commonly used dye that also exhibits antioxidant, antimalarial, antidepressant and cardioprotective properties. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an acid-base indicator, a fluorochrome, an antidepressant, a cardioprotective agent, an EC 3.1.1.8 (cholinesterase) inhibitor, a histological dye, an EC 4.6.1.2 (guanylate cyclase) inhibitor, an antioxidant, an antimicrobial agent, a neuroprotective agent, a physical tracer and an antimalarial. It contains a 3,7-bis(dimethylamino)phenothiazin-5-ium.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1</smiles> is A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 7 and 8 and a farnesyl chain at position 2. A vitamin E family member that has potent anti-cancer properties against a wide-range of cancers. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of hepatoprotective agent . It has the role of radiation protective agent . It has the role of apoptosis inducer . It has the role of plant metabolite .  It is also related to or classified as tocotrienol  . It is also related to or classified as vitamin E .


The molecule <smiles>CC1=C(C(CCC1O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is a retinoid anion that is the conjugate base of all-trans-4,16-dihydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4,16-dihydroxyretinoic acid.


The molecule <smiles>CCCCC[C@@H](CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O</smiles> is a prostaglandins Falpha that is prost-5-en-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has a role as a rat metabolite. It is a prostaglandins Falpha and a hydroxy monocarboxylic acid. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 13,14-dihydroprostaglandin F2alpha(1-).


The molecule <smiles>CCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> <smiles>CCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-3-enoyl-CoA; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>[O-]C(=O)C1=[NH+]CCC1</smiles> <smiles>[O-]C(=O)C1=[NH+]CCC1</smiles> is A zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of 1-pyrroline-2-carboxylic acid; major species at pH 7.3. It is a conjugate acid of 1-pyrroline-2-carboxylate . It is also related to or classified as zwitterion  .


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the L-enantiomer of pinitol. Its functional parent is 1L-chiro-inositol . It is also related to or classified as pinitol  .


The molecule <smiles>CC1=CC2=C(C3=C(CCCC3)C(=O)O2)C(=C1)OCC(=O)OC(C)C</smiles> <smiles>CC1=CC2=C(C3=C(CCCC3)C(=O)O2)C(=C1)OCC(=O)OC(C)C</smiles> is 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-1-yl)oxy]acetic acid propan-2-yl ester.  It is also related to or classified as isopropyl ester  . It is also related to or classified as coumarins .


The molecule <smiles>CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N</smiles> is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by an amino group. A mutagenic compound found in cooked beef. It has a role as a mutagen, a carcinogenic agent, a genotoxin and a Maillard reaction product. It is an imidazoquinoxaline and an aromatic amine.


The molecule <smiles>O=C1N(C(C(=O)NC1C(CC)C)CCCNC(=O)CCC(=O)OC(C(O)C)C)C</smiles> <smiles>O=C1N(C(C(=O)NC1C(CC)C)CCCNC(=O)CCC(=O)OC(C(O)C)C)C</smiles> is Atroviridetide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A tetrapeptide comprising (2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl, L-valyl, L-valyl and L-aspartic acid units joined in sequence. It has the role of protease inhibitor . It has the role of EC 3.4.11.* (aminopeptidase) inhibitor . It is also related to or classified as tetrapeptide  .


The molecule <smiles>N1(C(C(C/C=C\CCCC(=O)O)=C(C1=O)\C=C\[C@H](CCCCC)O)C)CCCC[C@@H](C(=O)O)N</smiles> <smiles>N1(C(C(C/C=C\CCCC(=O)O)=C(C1=O)\C=C\[C@H](CCCCC)O)C)CCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative that is a gamma-lactam adduct formed between L-lysine and levuloglandin E2 (LGE2). Its functional parent is levuglandin E2 . It is also related to or classified as L-lysine derivative .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is an anionic phospholipid that is the conjugate base of 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is an anionic phospholipid and a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phospholipid anion. It is a conjugate base of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)[N+]2=C3C=C(C=CC3=NC4=C2C=C(C=C4)N)N</smiles> is an organic cation that is 5-phenylphenothiazin-5-ium substituted by amino groups at positions 3 and 7 as well as a nitro group at position 4. The chloride salt is the histological dye 'safranin O'. It has a role as a histological dye and a fluorochrome. It is an organic cation and a member of phenazines.


The molecule <smiles>CC1=CC=CC=C1C=NNC2=C3C=CC(=CC3=NC=C2)Cl</smiles> <smiles>CC1=CC=CC=C1C=NNC2=C3C=CC(=CC3=NC=C2)Cl</smiles> is 7-chloro-N-[(2-methylphenyl)methylideneamino]-4-quinolinamine.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1</smiles> <smiles>CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1</smiles> is the ethyl ester of tazarotenic acid. A prodrug for tazarotenic acid, it is used for the treatment of  psoriasis, acne, and sun-damaged skin. It has the role of keratolytic drug . It has the role of prodrug . It has the role of teratogenic agent . Its functional parent is tazarotenic acid . It is also related to or classified as ethyl ester  .  It is also related to or classified as retinoid  .  It is also related to or classified as acetylenic compound  . It is also related to or classified as pyridines , thiochromane .


The molecule <smiles>C1=COC(=C1)CN2C(=NN=C2SCC3=CC=C(C=C3)C#N)CC4=CC=CS4</smiles> <smiles>C1=COC(=C1)CN2C(=NN=C2SCC3=CC=C(C=C3)C#N)CC4=CC=CS4</smiles> is 4-[[[4-(2-furanylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C</smiles> is a morphinane alkaloid that is morphine bearing two acetyl substituents on the O-3 and O-6 positions. As with other opioids, heroin is used as both an analgesic and a recreational drug. Frequent and regular administration is associated with tolerance and physical dependence, which may develop into addiction. Its use includes treatment for acute pain, such as in severe physical trauma, myocardial infarction, post-surgical pain, and chronic pain, including end-stage cancer and other terminal illnesses. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a prodrug. It derives from a morphine.


The molecule <smiles>S1S[C@]23N(O[C@H]4[C@H](O)C=C[C@H]([C@]4(C2)O)O)C(=O)[C@@]5([C@H](S1)C6=C(C(OC)=C(OC)C=C6)O5)N(C3=O)C</smiles> <smiles>S1S[C@]23N(O[C@H]4[C@H](O)C=C[C@H]([C@]4(C2)O)O)C(=O)[C@@]5([C@H](S1)C6=C(C(OC)=C(OC)C=C6)O5)N(C3=O)C</smiles> is Penicisulfuranol C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(=O)[C@@H]1CC=CC(=N1)C(O)=O</smiles> <smiles>OC(=O)[C@@H]1CC=CC(=N1)C(O)=O</smiles> is (S)-2,3-dihydrodipicolinic acid. It is a conjugate acid of (S)-2,3-dihydrodipicolinate(2-) . It is also related to or classified as 2,3-dihydrodipicolinic acid  .


The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N</smiles> is a sulfoxide that is dimethylsulfoxide in which two hydrogens attached to one of the methyl groups are replaced by phenyl groups, while one hydrogen attached to the other methyl group is replaced by a carbamoyl (aminocarbonyl) group. It is a sulfoxide and a monocarboxylic acid amide.


The molecule <smiles>C/C=C(/C)\\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C(C)C)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite. It is an aromatic ether, an enoate ester, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an angelic acid.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N</smiles> is an angiotensin compound consisting of the linear heptapeptide sequence L-Asp-L-Arg-L-Val-L-Tyr-L-Ile-L-His-L-Pro. It has a role as a vasodilator agent. It is a tautomer of an Ile(5)-angiotensin II (1-7) dizwitterion.


The molecule <smiles>NC(NCC[C@H](C(C([O-])=O)=O)C)=[NH2+]</smiles> <smiles>NC(NCC[C@H](C(C([O-])=O)=O)C)=[NH2+]</smiles> is major species at pH 7.3. It is also related to or classified as 5-guanidino-3-methyl-2-oxopentanoic acid zwitterion  .


The molecule <smiles>S1S[C@@H]2C3=C(C(OC)=C(OC)C=C3)O[C@]24C(N5[C@]1(C(=O)N4C)C[C@]6(O)[C@H](O)C=C[C@H]([C@@H]6O5)O)=O</smiles> <smiles>S1S[C@@H]2C3=C(C(OC)=C(OC)C=C3)O[C@]24C(N5[C@]1(C(=O)N4C)C[C@]6(O)[C@H](O)C=C[C@H]([C@@H]6O5)O)=O</smiles> is Penicisulfuranol B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC=3C=CC=CC3)C(N)=O)CC(O)=O)CCSC</smiles> <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC=3C=CC=CC3)C(N)=O)CC(O)=O)CCSC</smiles> is A tetrapeptide composed of L-tryptophan, L-methione, L-aspartic acid and L-phenylalaninamide residues joined in sequence. It has the role of anxiogenic . It has the role of human metabolite .  It is also related to or classified as tetrapeptide  . It is also related to or classified as peptidyl amide .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is tetraanion of P(1),P(4)-bis(5'-adenosyl) tetraphosphate arising from deprotonation of the tetraphosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form. It has the role of human metabolite . It is also related to or classified as glycosylglucose .


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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)COS(=O)(=O)O)O)O)O)O</smiles> is a linear amino trisaccharide consisting of a sialyl residue linked (2->6) to a galactosyl residue that in turn is linked (1->4) to an O-6-sulfated glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.


The molecule <smiles>CCCC/C=C\\CC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-3-octenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a cis-3-octenoyl-CoA(4-).


The molecule <smiles>C[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is the beta-anomer of L-fucose 1-phosphate. Its functional parent is beta-L-fucose . It is a conjugate acid of beta-L-fucose 1-phosphate(2-) . It is also related to or classified as L-fucopyranose 1-phosphate  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O</smiles> is A linolenic acid with cis-double bonds at positions 9, 12 and 15. Shown to have an antithrombotic effect. It has the role of micronutrient . It has the role of nutraceutical . It has the role of mouse metabolite . It is a conjugate acid of alpha-linolenate . It is a conjugate acid of (9Z,12Z,15Z)-octadeca-9,12,15-trienoate . It is also related to or classified as linolenic acid , omega-3 fatty acid .


The molecule <smiles>O=C1O[C@H](C(=O)[C@]2([C@H]1[C@]3([C@@H](O)C(=O)[C@@H]4C(C(=O)CC[C@]4([C@@H]3CC2=C)C)(C)C)C)C)C</smiles> <smiles>O=C1O[C@H](C(=O)[C@]2([C@H]1[C@]3([C@@H](O)C(=O)[C@@H]4C(C(=O)CC[C@]4([C@@H]3CC2=C)C)(C)C)C)C)C</smiles> is Terreustoxin G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl</smiles> is 1,3-Dihydro-2H-1,4-benzodiazepin-2-one in which the hydrogens at positions 5 and 7 are substituted by 2-chlorophenyl and nitro groups, respectively. It is used in the treatment of all types of epilepsy and seizures, as well as myoclonus and associated abnormal movements, and panic disorders. However, its use can be limited by the development of tolerance and by sedation. It has a role as an anticonvulsant, a GABA modulator and an anxiolytic drug. It is a 1,4-benzodiazepinone and a member of monochlorobenzenes.


The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C(O)=CC(O)=C(OC)C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C=3C(O)=CC(O)=C(OC)C3</smiles> is 5,7,2',4'-Tetrahydroxy-6,8,5'-trimethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl</smiles> <smiles>CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl</smiles> is A symmetrical oxalamide-based bis-quaternary ammonium ion having ethyl and 2-chlorobenzyl groups attached to the nitrogens. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)/C=C/C(=C)C)OC.CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)/C=C/C(=C)C)OC.CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)/C=C/C(=C)C)OC.[Fe]</smiles> is an iron(III) hydroxamate that is astechrome in which the 3-methylbut-2-en-1-yl groups have been oxidised to 3-methylbuta-1,3-dien-1-yl groups. First isolated from Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of indoles and a member of pyrazines. It derives from an astechrome.


The molecule <smiles>[C@@]1(CCC(C=C)(O)C)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O</smiles> <smiles>[C@@]1(CCC(C=C)(O)C)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O</smiles> is A labdane diterpenoid resulting from the formal allylic rearrangement of the allylic hydroxy group of peregrinol. It has the role of plant metabolite . It is also related to or classified as tertiary allylic alcohol  . It is also related to or classified as labdane diterpenoid , carbobicyclic compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9R,10S)-16-[[cyclohexyl(oxo)methyl]amino]-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]-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>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](C[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> is A steroid glucosiduronic acid that is chenodeoxycholic acid  having a single beta-D-glucuronic acid residue attached at position 3. It has the role of human urinary metabolite . Its functional parent is chenodeoxycholic acid . It is a conjugate acid of chenodeoxycholate 3-O-(beta-D-glucuronide)(2-) . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid , dicarboxylic acid .


The molecule <smiles>CCC#C</smiles> is a terminal acetylenic compound that is butane carrying a triple bond at position 1. It is an alkyne and a terminal acetylenic compound.


The molecule <smiles>OS(O)=O</smiles> <smiles>OS(O)=O</smiles> is sulfurous acid. It is a conjugate acid of hydrogensulfite . It is also related to or classified as sulfur oxoacid .


The molecule <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SS[C@@H]5C=6C=CC(=C(C6O[C@@]5(C(N3O2)=O)N(C4=O)C)OC)OC</smiles> <smiles>Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SS[C@@H]5C=6C=CC(=C(C6O[C@@]5(C(N3O2)=O)N(C4=O)C)OC)OC</smiles> is Penicisulfuranol A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .