The molecule <smiles>CC1=CC(C)=C(NC(=O)C2=CC(=CC(=C2)C#N)S(F)(F)(F)(F)F)C=C1N1C=CN2N=C(C=C12)C1=CC=CN=C1</smiles> <smiles>CC1=CC(C)=C(NC(=O)C2=CC(=CC(=C2)C#N)S(F)(F)(F)(F)F)C=C1N1C=CN2N=C(C=C12)C1=CC=CN=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 3-cyano-5-(pentafluoro-lambda(6)-sulfanyl)benzoic acid with the amino group of 2,4-dimethyl-5-[6-(pyridin-3-yl)-1H-imidazo[1,2-b]pyrazol-1-yl]aniline. It is a potent TIE-2 inhibitor (Kd = 1.6 nM) which displays in vivo efficacy in some murine glioma models. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  .     It is also related to or classified as organofluorine compound  . It is also related to or classified as imidazopyrazole , benzamides , pyridines , organosulfur compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O</smiles> is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a conjugate acid of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C\C1=C/CC\C(C)=C\[C@H]2[C@@H](CC1)C2(C)C</smiles> <smiles>C\C1=C/CC\C(C)=C\[C@H]2[C@@H](CC1)C2(C)C</smiles> is A sesquiterpene derived from germacrane by dehydrogenation across the C(1)-C(10) and C(4)-C(5) bonds and cyclisation across the C(8)-C(9) bond. It has the role of metabolite . It is also related to or classified as sesquiterpene  .


The molecule <smiles>N[C@@H](CCC[C@H](NC(=O)CCC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC[C@H](NC(=O)CCC(O)=O)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid consisting of LL-2,6-diaminopimelic acid having a succinoyl group attached to one of the nitrogens. It has the role of Escherichia coli metabolite . Its functional parent is LL-2,6-diaminopimelic acid . It is a conjugate acid of N-(3-carboxylatopropionyl)-LL-2,6-diaminopimelate(2-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-galactose.


The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O</smiles> <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O</smiles> is N-acetyl-beta-muramic acid 6-phosphate. Its functional parent is N-acetyl-beta-D-muramic acid . It is a conjugate acid of N-acetyl-beta-muramate 6-phosphate . It is also related to or classified as N-acetylmuramic acid 6-phosphate  .


The molecule <smiles>[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C</smiles> <smiles>[H][C@]12CC[C@](C)(C=C)C=C1CC[C@@]1([H])C(C)(C)CCC[C@]21C</smiles> is A diterpene derived from pimarane by dehydrogenation across the  C(8)-C(14) and C(15)-C(16) bonds. It has the role of metabolite . It is also related to or classified as diterpene  .


The molecule <smiles>CC1(C2CCC1(C(=O)C2)C)C</smiles> is a cyclic monoterpene ketone that is bornane bearing an oxo substituent at position 2. A naturally occurring monoterpenoid. It has a role as a plant metabolite. It is a bornane monoterpenoid and a cyclic monoterpene ketone.


The molecule <smiles>CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4C)CN3C2=C1[O-])O)COC(=O)N)OC</smiles> is an organic anion obtained by removal of the acidic proton from position 8 of mitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mitomycin B.


The molecule <smiles>CCC1=CSC(=N1)N2[C@@H]([C@@H]([C@@H]2CO)C3=CC=CC=C3)CNCCOC</smiles> <smiles>CCC1=CSC(=N1)N2[C@@H]([C@@H]([C@@H]2CO)C3=CC=CC=C3)CNCCOC</smiles> is [(2R,3S,4S)-1-(4-ethyl-2-thiazolyl)-4-[(2-methoxyethylamino)methyl]-3-phenyl-2-azetidinyl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C\C(C=C)=C/C[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C</smiles> <smiles>C\C(C=C)=C/C[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C</smiles> is A diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds. It is also related to or classified as diterpene  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both myristoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)C[NH+]2CCC</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)C[NH+]2CCC</smiles> is an ammonium ion resulting from the protonation of the piperidine nitrogen of pergolide. It is a conjugate acid of pergolide . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1CC(C1)C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CC(C1)C(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6S,7S,8R)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(#N)S</smiles> is a hydracid that is cyanic acid in which the oxygen is replaced by a sulfur atom. It has a role as an Escherichia coli metabolite. It is a hydracid, a one-carbon compound and an organosulfur compound. It is a conjugate acid of a thiocyanate. It is a tautomer of an isothiocyanic acid.


The molecule <smiles>OC(=O)\C=C/c1cccc(O)c1</smiles> <smiles>OC(=O)\C=C/c1cccc(O)c1</smiles> is the cis-stereoisomer of 3-coumaric acid. It is also related to or classified as 3-coumaric acid  .


The molecule <smiles>CCCC[C@@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC</smiles> <smiles>CCCC[C@@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC</smiles> is A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8R,11R,12R,16R-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is also related to or classified as methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC[C@H](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)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 (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA(4-).


The molecule <smiles>[H][C@@]12[C@H](C)CC[C@H](O)[C@@]1(C)CC[C@@H]1[C@H]2C1(C)C</smiles> <smiles>[H][C@@]12[C@H](C)CC[C@H](O)[C@@]1(C)CC[C@@H]1[C@H]2C1(C)C</smiles> is A carbotricyclic compound that consists of decahydro-1H-1H-cyclopropa[a]naphthalene bearing four methyl substituents at position 1, 1, 3a and 7 as well as a hydroxy substituent at position 4 (the (1aR,3aS,4S,7R,7aS,7bR)-diastereomer).  It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid , carbotricyclic compound .


The molecule <smiles>OC(=O)CC(\C=C\C(=O)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC(\C=C\C(=O)C(O)=O)C(O)=O</smiles> is (3E)-5-oxopent-3-ene-1,2,5-tricarboxylic acid. It is a conjugate acid of (3E)-5-oxopent-3-ene-1,2,5-tricarboxylate . It is also related to or classified as 5-oxopent-3-ene-1,2,5-tricarboxylic acid  .


The molecule <smiles>CCC(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3</smiles> is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-oxo-2-{(4-propanamidophenyl)[(thiophen-3-yl)methyl]amino}ethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a member of benzotriazoles, a dicarboxylic acid diamide, a secondary carboxamide, a tertiary carboxamide and a member of thiophenes.


The molecule <smiles>CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C</smiles> is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)-2-methylpropyl group at the nitrogen atom. It is used as an antidepressant. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a dibenzoazepine and a tertiary amino compound. It derives from an imipramine.


The molecule <smiles>CC1=CC=C(CC1)[C@@]1(C)CCCC1(C)C</smiles> <smiles>CC1=CC=C(CC1)[C@@]1(C)CCCC1(C)C</smiles> is A sesquiterpene that consists of cyclohexa-1,3-diene bearing a methyl substituent at position 1 and an (S)-1,2,2-trimethylcyclopent-1-yl group at position 4. It has the role of plant metabolite .  It is also related to or classified as sesquiterpene  . It is also related to or classified as alicyclic compound .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O</smiles> <smiles>[H]C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O</smiles> is A guanidinium ion that is the conjugate acid of leupeptin, arising from protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of leupeptin . It is also related to or classified as guanidinium ion  .


The molecule <smiles>CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC</smiles> is a phenol that is bisphenol A in which one of the phenolic hydrogens has been replaced by a methyl group. It is a member of phenols and a monomethoxybenzene. It derives from a bisphenol A.


The molecule <smiles>CCCCCCCCCCCCCC(=O)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>CCCCCCCCCCCCCC(=O)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-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopalmitoyl-CoA. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .


The molecule <smiles>CCCC[C@](C)(O)C\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC</smiles> <smiles>CCCC[C@](C)(O)C\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC</smiles> is A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16S-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is also related to or classified as methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate  .


The molecule <smiles>OC[C@@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>OC[C@@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is the beta anomer of D-fructofuranuronic acid. Its functional parent is beta-D-fructofuranose . It is a conjugate acid of beta-D-fructuronate . It is also related to or classified as D-fructofuranuronic acid  .


The molecule <smiles>C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is a 4-thiouridin 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.


The molecule <smiles>[H+].[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1</smiles> <smiles>[H+].[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1</smiles> is an organic cation obtained by protonation of moxifloxacin. It is a conjugate acid of moxifloxacin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>OP(O)(=O)NC(=N)NCCS(O)(=O)=O</smiles> <smiles>OP(O)(=O)NC(=N)NCCS(O)(=O)=O</smiles> is the N-phospho derivative of taurocyamine. Its functional parent is taurocyamine . It is a conjugate acid of N-phosphonatotaurocyamine(2-) . It is also related to or classified as phosphoramide .


The molecule <smiles>CC(C1CC(OC1=O)(C)C)OS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]</smiles> is a butan-4-olide having a [1-(4-nitrophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a C-nitro compound.


The molecule <smiles>C1=CC=C2C(=C1)C(=C(S2)/C=C/C(=O)C(=O)O)O</smiles> is a 2-oxo monocarboxylic acid that is 2-oxobut-3-enoic acid in which one of the methyl hydrogens is substituted by a 3-hydroxy-1-benzothiophen-2-yl group. It is a 2-oxo monocarboxylic acid and a member of 1-benzothiophenes. It is a conjugate acid of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate.


The molecule <smiles>CCCC[C@@](C)(O)C\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC</smiles> <smiles>CCCC[C@@](C)(O)C\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC</smiles> is A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the enantiomer of the pharmacologically active diastereoisomeric component of misoprostol. It is also related to or classified as methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate  .


The molecule <smiles>C(C(=O)C(=O)[O-])OP(=O)([O-])[O-]</smiles> is a carboxyalkyl phosphate oxoanion resuting from deprotonation of the carboxy and phosphate groups of 3-phosphooxypyruvic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a pyruvate. It is a conjugate base of a 3-phosphonooxypyruvic acid.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=C(C=C4)F</smiles> is LSM-37741. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CCC=C(C)C)C1=CC=C(C)CC1</smiles> <smiles>C[C@H](CCC=C(C)C)C1=CC=C(C)CC1</smiles> is A sesquiterpene that is cyclohexa-1,3-diene which is substituted by a methyl group at position 1 and a 6-methylhept-5-en-2-yl group at position 4 (the R enantiomer). It has the role of plant metabolite .  It is also related to or classified as sesquiterpene  . It is also related to or classified as alicyclic compound .


The molecule <smiles>O=C1OC[C@@H](N1)CCCCNC(=O)C2=CN=CC=C2</smiles> <smiles>O=C1OC[C@@H](N1)CCCCNC(=O)C2=CN=CC=C2</smiles> is Myxochelin O. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(=C)C</smiles> is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,5,6,7,8-octahydroazulene which is substituted by methyl groups at positions 1 and 4 and by a (prop-1-en-2-yl group at position 7 (the 1S,4S,7R enantiomer). It has a role as a volatile oil component and a plant metabolite. It is a carbobicyclic compound and a sesquiterpene.


The molecule <smiles>CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C/C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C</smiles> <smiles>CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C/C)C(C)=C/2CCC(O)=O)c(CCC(O)=O)c1C</smiles> is (3E)-phycocyanobilin. It is a conjugate acid of (3E)-phycocyanobilin(2-) . It is also related to or classified as (2R)-phycocyanobilin  .


The molecule <smiles>CCCC[C@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC</smiles> <smiles>CCCC[C@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC</smiles> is A methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the pharmacologically active diastereoisomeric component of misoprostol. It has the role of oxytocic . It has the role of anti-ulcer drug . It has the role of abortifacient . It is also related to or classified as methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate  .


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO</smiles> is (2S,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C(C(C)(C)OC)O)\\C)\\C)/C=C/CC(C)(C)OC</smiles> is a carotenoid ether that is spirilloxanthin substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It derives from a spirilloxanthin.


The molecule <smiles>C\C=C/C=C(\O)C([O-])=O</smiles> <smiles>C\C=C/C=C(\O)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (2Z,4Z)-2-hydroxyhexa-2,4-dienoic acid. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CN1CCCC(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> <smiles>CN1CCCC(=O)N(C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> is LSM-37746. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(NN=C1)C</smiles> is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by methyl groups at positions 3 and 4.


The molecule <smiles>[H][C@@]1(CCC([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> <smiles>[H][C@@]1(CCC([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> is A dioxo monocarboxylic acid anion that is the conjugate base of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as dioxo monocarboxylic acid anion .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 36:3 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid and an oleic acid.


The molecule <smiles>COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and methoxy groups at positions 2' and 4' respectively. It has a role as a plant metabolite. It is a dimethoxyflavanone and a dihydroxyflavanone. It derives from a flavanone.


The molecule <smiles>CCCCC(C)(O)C\C=C\C1C(O)CC(=O)C1CCCCCCC(=O)OC</smiles> <smiles>CCCCC(C)(O)C\C=C\C1C(O)CC(=O)C1CCCCCCC(=O)OC</smiles> is A beta-hydroxyketone that is 3-hydroxycyclopentanone in which a hydrogen at position 4 is replaced by a (1E)-4-hydroxy-4-methyloct-1-en-1-yl group and a hydrogen at position 5 is replaced by a 7-methoxy-7-oxoheptyl group. It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as cyclic ketone , beta-hydroxy ketone .


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(=C(C=C3)Cl)Cl</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(=C(C=C3)Cl)Cl</smiles> is 1-[(3R,9R,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)[O-]</smiles> is a beta-bitter acid(1-) that is the conjugate base of colupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a colupulone.


The molecule <smiles>[H][C@@]1(CCC(=O)C(\C)=C\C=C(/O)C([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> <smiles>[H][C@@]1(CCC(=O)C(\C)=C\C=C(/O)C([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> is A 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate that has 1E,2Z geometry. It is also related to or classified as 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate  .


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(=O)NC4=CC=C(C=C4)F</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(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3R,9R,10R)-16-(benzenesulfonamido)-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-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC/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 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(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)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 A diadenosyl hexaphosphate in which the two adenosin-5'-yl groups are attached at the P(1) and P(6) positions. It has the role of vasoconstrictor agent . It is a conjugate acid of P(1),P(6)-bis(5'-adenosyl)hexaphosphate(6-) . It is also related to or classified as diadenosyl hexaphosphate .


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CN4CCOCC4</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CN4CCOCC4</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-4-[2-(4-morpholinyl)-1-oxoethyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CSCCC(C(=O)[O-])N</smiles> is a sulfur-containing amino-acid anion that is the conjugate base of methionine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a methionine.


The molecule <smiles>O[C@H]([C@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F</smiles> <smiles>O[C@H]([C@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F</smiles> is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has the role of antimalarial . It is also related to or classified as [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol  .


The molecule <smiles>N[C@H](CCC(O)=O)C(N)=O</smiles> <smiles>N[C@H](CCC(O)=O)C(N)=O</smiles> is an isoglutamine that has D-configuration. It is also related to or classified as isoglutamine  . It is also related to or classified as D-glutamic acid derivative .


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


The molecule <smiles>N[C@@H](CCC(O)=O)C(N)=O</smiles> <smiles>N[C@@H](CCC(O)=O)C(N)=O</smiles> is an isoglutamine that has L-configuration. It is also related to or classified as isoglutamine  . It is also related to or classified as L-glutamic acid derivative .


The molecule <smiles>O.O.O.O.O.O.[Na+].[Na+].[O-]C(=O)CCC([O-])=O</smiles> <smiles>O.O.O.O.O.O.[Na+].[Na+].[O-]C(=O)CCC([O-])=O</smiles> is A hydrate that is the hexahydrate form of sodium succinate. It is used as an ingredient of topical preparations for the treatment of cataract. It has the role of nutraceutical . It is also related to or classified as hydrate .


The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC(=O)[C@@H](CC(C)C)[NH2+]C)CC(=O)N)O)C(=O)[O-])O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)[NH3+])Cl)CO)O)O)(C)[NH3+])O</smiles> is an organic cation obtained by deprotonation of the carboxy group and protonation of the three amino functions of chloroeremomycin; major species at pH 7.3. It is a conjugate acid of a chloroeremomycin.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)OCCCNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)CO)CO)O)O</smiles> is a disaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a disaccharide derivative.


The molecule <smiles>O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F</smiles> <smiles>O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F</smiles> is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11R,2'S)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has the role of antimalarial . It is also related to or classified as [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide comprised of a backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue, while the D-GlcNAc residue distal to the reducing end has also linked (1->3) to it an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5 and 4', a methoxy group at position 7 and a 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue at position 6 via a C-glycosidic linkage. It has a role as a plant metabolite and an anxiolytic drug. It is a flavone C-glycoside, a dihydroxyflavone and a monomethoxyflavone. It derives from a flavone.


The molecule <smiles>OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> <smiles>OC[C@]1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is the alpha anomer of D-fructofuranuronic acid. Its functional parent is alpha-D-fructofuranose . It is a conjugate acid of alpha-D-fructuronate . It is also related to or classified as D-fructofuranuronic acid  .


The molecule <smiles>C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO</smiles> <smiles>C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at C-7 and C-13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 atom.  It is also related to or classified as primary alcohol  . It is also related to or classified as octahydronaphthalenes , labdane diterpenoid .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=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>CC(C)CCCC(C)CCCC(C)CCC(=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 A multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of 4,8,12-trimethyltridecanoyl-CoA. It has the role of human metabolite . It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2N1)C3=CC=C(C=C3)OC4=CC=C(C=C4)OC(F)(F)F</smiles> is a member of the class of quinolones that is 2-methylquinolin-4(1H)-one in which the hydrogen at position 3 is replaced by a 4-[4-(trifluoromethoxy)phenoxy]phenyl group. A potent inhibitor of Toxoplasma gondii growth. It has a role as an antiparasitic agent. It is a quinolone, an aromatic ether and an organofluorine compound.


The molecule <smiles>[C@H]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])C(C)=CC[C@@]2([C@]1(C)CCCC2(C)C)[H]</smiles> <smiles>[C@H]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])C(C)=CC[C@@]2([C@]1(C)CCCC2(C)C)[H]</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N</smiles> is a dipeptide composed of L-leucine and L-arginine joined by peptide linkages. It has a role as a metabolite. It derives from a L-leucine and a L-arginine.


The molecule <smiles>OC(C1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F</smiles> <smiles>OC(C1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F</smiles> is an organofluorine compound that consists of quinoline bearing trifluoromethyl substituents at positions 2 and 8 as well as a (2-piperidinyl)hydroxymethyl substituent at position 4.   It is also related to or classified as secondary alcohol  . It is also related to or classified as organofluorine compound  . It is also related to or classified as piperidines , quinolines .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)[O-])O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid IVA oxoanion obtained by deprotonation of the phospho and carboxy groups of alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA; major species at pH 7.3. It is a conjugate base of an alpha-Kdo-(2->8)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA.


The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O</smiles> <smiles>[H][C@]1(O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O</smiles> is A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-pseudaminic acid. Its functional parent is pseudaminate . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C1CCC(C1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4CC4)CO)C5=CC=CC=C5</smiles> <smiles>C1CCC(C1)C(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4CC4)CO)C5=CC=CC=C5</smiles> is cyclopentyl-[(2R,3R)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O</smiles> is a benzazepine alkaloid isolated from certain species of daffodils. It has a role as an antidote to curare poisoning, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a cholinergic drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a tertiary amino compound, a benzazepine alkaloid and a benzazepine alkaloid fundamental parent.


The molecule <smiles>COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@@H](C([O-])=O)\[N+](=C/C=C5C[C@H](NC(=C\5)C(O)=O)C(O)=O)c4cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@@H](C([O-])=O)\[N+](=C/C=C5C[C@H](NC(=C\5)C(O)=O)C(O)=O)c4cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O</smiles> is Lampranthin II. Its functional parent is betanidin .  It is also related to or classified as glycoside  . It is also related to or classified as betalain .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCC)O</smiles> is an N-acylhexadecasphinganine in which the acyl group is specified as palmitoyl (hexadecanoyl). It is a N-acylhexadecasphinganine and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid.


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](NC(C)=O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](NC(C)=O)[C@H]1O</smiles> is A doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose; major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CN1CCC2=C3C1CC4=CC=CC=C4C3=CC=C2</smiles> is an isoquinoline alkaloid that is the N-methyl derivative of 5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline. It is an isoquinoline alkaloid fundamental parent, an aporphine alkaloid and a tertiary amino compound.


The molecule <smiles>[Na+].[Na+].[O-]C(=O)CCC([O-])=O</smiles> <smiles>[Na+].[Na+].[O-]C(=O)CCC([O-])=O</smiles> is an organic sodium salt that is the disodium salt of succinic acid. The hexahydrate form is used as an ingredient of topical preparations for the treatment of cataract. It is also related to or classified as organic sodium salt .


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)Cl)[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)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=C(C=CC(=C4)C(=O)O)C(=O)OCC.[Cl-]</smiles> is a rhodamine 6G compound having a carboxy substituent in the 6-position. It has a role as a fluorochrome. It is an organic chloride salt, a xanthene dye, a dicarboxylic acid monoester and an ethyl ester. It derives from a rhodamine 6G.


The molecule <smiles>COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1</smiles> <smiles>COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1</smiles> is A stilbenoid that is trans-resveratrol in which one of the meta-hydroxy groups is converted to the corresponding methyl ether. Its functional parent is trans-resveratrol . It is also related to or classified as stilbenol  .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue, while to the two D-GlcNAc residues distal to the reducing end and at the reducing end are also linked (1->3) and (1->6) respectively alpha-L-fucosyl residues. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>CC1=C(CC[C@]2([C@H]1CCC3=CC(=C(C=C32)OC)C(C)C)C)C(=O)O</smiles> is a tricyclic diterpenoid having formula C21H28O2, originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is a tricyclic diterpenoid, an aromatic ether and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, a dicarboxylic acid, a lignan, an olefinic compound and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (+)-DCA-CC(2-). It is an enantiomer of a (-)-DCA-CC.


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2Oc3cc(O)ccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2Oc3cc(O)ccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside having (R)-2,4,7-trihydroxy-2H-1,4-benzoxazin-3(4H)-one as the anomeric substituent. Its functional parent is TRIBOA . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as cyclic hydroxamic acid , benzoxazine .


The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is the straight-chain keto form of D-fructuronic acid. Its functional parent is keto-D-fructose . It is a conjugate acid of keto-D-fructuronate . It is also related to or classified as D-fructuronic acid .


The molecule <smiles>CC(/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HEPE obtained by hydroxylation at position 19 of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 19-HEPE(1-).


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2Oc3ccccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2Oc3ccccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside having (R)-2,4-dihydroxy-2H-1,4-benzoxazin-3(4H)-one as the anomeric substituent. Its functional parent is DIBOA . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Nc1nnc(c(N)n1)-c1cccc(Cl)c1Cl</smiles> <smiles>Nc1nnc(c(N)n1)-c1cccc(Cl)c1Cl</smiles> is A member of the class of 1,2,4-triazines in which the triazene skeleton is substituted by amino groups at positions 3 and 5, and by a 2,3-dichlorophenyl group at position 6. It has the role of geroprotector . It has the role of antidepressant . It has the role of antimanic drug . It has the role of non-narcotic analgesic . It has the role of anticonvulsant . It has the role of xenobiotic . It has the role of calcium channel blocker . It has the role of excitatory amino acid antagonist . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It has the role of environmental contaminant . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as primary arylamine  . It is also related to or classified as 1,2,4-triazines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxypentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a pentacosanoate. It is a conjugate base of a 2-hydroxypentacosanoic acid.


The molecule <smiles>C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCSSCCS(O)(=O)=O)C(O)=O</smiles> <smiles>C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCSSCCS(O)(=O)=O)C(O)=O</smiles> is CoM-S-S-CoB. Its functional parent is O-phospho-L-threonine . It is a conjugate acid of CoM-S-S-CoB(4-) .  It is also related to or classified as organic disulfide  . It is also related to or classified as S-substituted coenzyme M .


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)CC4CC4</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)CC4CC4</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCC(C)C</smiles> is a long-chain alkane that is tridecane substituted by a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a tridecane.


The molecule <smiles>C[C@@]12CC[C@@H](C1)C(C2=O)(C)C</smiles> is a fenchone that has (1R,4S)-stereochemistry. It is a constituent of the essential oils obtained from fennel. It has a role as a plant metabolite. It is an enantiomer of a (1S,4R)-fenchone.


The molecule <smiles>[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)O)C(C)C</smiles> <smiles>[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)O)C(C)C</smiles> is an aldehyde hydrate resulting from the addition of water to the aldehyde group of abietal. It is also related to or classified as aldehyde hydrate  .


The molecule <smiles>C[C@H](CCC1=CC2=CC[C@H]3[C@]([C@@]2(CC1)C)(CC[C@@H]4[C@@]3(C[C@H]([C@@H]([C@@]4(C)CO)O)O)C)C)C(=O)C</smiles> is a tetracyclic triterpenoid of the 8,19-seco-ursane-type skeleton isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a tetracyclic triterpenoid, a triol and a methyl ketone.


The molecule <smiles>OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A D-tagatofuranose 6-phosphate with an alpha-configuration at the anomeric position. It is also related to or classified as D-tagatofuranose 6-phosphate  .


The molecule <smiles>C(C(C(=O)O)O)(C(=O)O)O</smiles> is a tetraric acid that is butanedioic acid substituted by hydroxy groups at positions 2 and 3. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a conjugate acid of a 3-carboxy-2,3-dihydroxypropanoate.


The molecule <smiles>[H][C@@]1(C[C@@]2([H])C[C@]3([H])C(=C)[C@H](C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@@]1(C[C@@]2([H])C[C@]3([H])C(=C)[C@H](C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)OC(C)=O</smiles> is A taxane diterpenoid that is taxusin in which the hydrogen at the 7beta position is replaced by a hydroxy group. It has the role of metabolite . Its functional parent is taxusin . It is also related to or classified as secondary alcohol  .  It is also related to or classified as acetate ester  . It is also related to or classified as carbotricyclic compound , taxane diterpenoid .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)[C@@H]([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)O)O</smiles> is a nucleoside antibiotic with anthelminthic properties that is isolated from Streptomyces longissimus. It has a role as an anthelminthic drug, a bacterial metabolite and a nucleoside antibiotic. It is a pyrimidone, a N-glycosyl compound, a glycoside and a carbohydrate-containing antibiotic. It derives from a cytosine.


The molecule <smiles>CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CC3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> <smiles>CC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CC3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3R)-1-acetyl-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@@]12C[C@]3([H])C(=C)[C@H](CC[C@@]3(C)C[C@H](O)C(=C(C)C[C@@H]1O)C2(C)C)OC(C)=O</smiles> <smiles>[H][C@@]12C[C@]3([H])C(=C)[C@H](CC[C@@]3(C)C[C@H](O)C(=C(C)C[C@@H]1O)C2(C)C)OC(C)=O</smiles> is A taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha hydrogen has been replaced by an acetoxy group and the 10beta and 14beta hydrogens by hydroxy groups. It is also related to or classified as taxane diterpenoid .


The molecule <smiles>CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O</smiles> is a 3-oxo-Delta(4) steroid, an acetylenic compound and a tertiary amino compound. It has a role as an abortifacient, a contraceptive drug, a synthetic oral contraceptive and a hormone antagonist. It derives from a hydride of an estrane.


The molecule <smiles>CNC1=C(C=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O)[18F]</smiles> is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by 3-((18)F)fluoro-4-(methylamino)phenyl and hydroxy groups at positions 3 and 6 respectively. A positron emission tomography imaging ligand for the detection of amyloid aggregation associated with Alzheimer disease. It has a role as a radioactive imaging agent. It is a (18)F radiopharmaceutical, a member of benzothiazoles, an aromatic amine and a secondary amino compound.


The molecule <smiles>[H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@H](O)C=C(C=C)[C@H]2C</smiles> <smiles>[H][C@]12CC[C@]3([H])C(C)(C)CCC[C@@]3(C)[C@]1([H])[C@H](O)C=C(C=C)[C@H]2C</smiles> is A diterpenoid that is the 11alpha-hydroxy-derivative of ent-cassa-12,15-diene. It is also related to or classified as diterpenoid  . It is also related to or classified as secondary alcohol  .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)[O-]</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-arachidonoyltaurine; major species at pH 7.3. It is a conjugate base of a N-arachidonoyltaurine.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->6), (1->4) and (1->4), to the beta-D-mannosyl residue are also linked (1->2) and (1->3) beta-D-xylosyl and alpha-D-mannosyl residues respectively, while the D-GlcNAc residue distal to the reducing end has also linked (1->3) to it an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>C[C@H](C=O)C(O)=O</smiles> <smiles>C[C@H](C=O)C(O)=O</smiles> is A 2-methyl-3-oxopropanoic acid that has R-configuration. It is also related to or classified as 2-methyl-3-oxopropanoic acid  .


The molecule <smiles>CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a dipeptide composed of one N-acetyl-L-aspartic acid and two L-glutamic acid units joined in sequence. It is a conjugate acid of an Ac-Asp-Glu-Glu(4-).


The molecule <smiles>C1CCN2[C@@H](CN(C1)S(=O)(=O)C3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>C1CCN2[C@@H](CN(C1)S(=O)(=O)C3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(8R,9R,10R)-6-(benzenesulfonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O)OC(=O)[C@@H](C)CC</smiles> <smiles>[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O)OC(=O)[C@@H](C)CC</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of pravastatin. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC=C(C=C1)CCN=C=S</smiles> is an isothiocyanate having a phenethyl group attached to the nitrogen. It is a naturally occurring compound found in some cruciferous vegetables (e.g. watercress) and is known to possess anticancer properties. It has a role as an antineoplastic agent, a metabolite and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor.


The molecule <smiles>O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A D-galactopyranuronic acid with a beta-configuration at the anomeric center. It is a conjugate acid of beta-D-galacturonate . It is also related to or classified as D-galactopyranuronic acid  .


The molecule <smiles>OC(=O)CCC(=O)CC(O)=O</smiles> <smiles>OC(=O)CCC(=O)CC(O)=O</smiles> is an oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position. It has the role of bacterial xenobiotic metabolite . It has the role of human metabolite . Its functional parent is adipic acid . It is a conjugate acid of 3-oxoadipate(2-) . It is also related to or classified as dicarboxylic fatty acid , oxo dicarboxylic acid .


The molecule <smiles>[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C([O-])=O)C=C</smiles> <smiles>[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C([O-])=O)C=C</smiles> is A monocarboxylic acid anion resulting from the deprotonation of 9beta-pimara-7,15-dien-19-oic acid; the major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)O)O)O)O)O)CO)O)O)O)CO)O)O</smiles> is a hexasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, a mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.


The molecule <smiles>C\C(CC([O-])=O)=C/C(=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)N1C=NC2=C1N=CN=C2N</smiles> <smiles>C\C(CC([O-])=O)=C/C(=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)N1C=NC2=C1N=CN=C2N</smiles> is pentaanion of trans-3-methylglutaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has the role of human metabolite . It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>B(BO)O</smiles> is a boron oxoacid. It has a role as an inorganic acid. It derives from a hydride of a diborane(4).


The molecule <smiles>[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C=O)C=C</smiles> <smiles>[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@](C)(CCC[C@]21C)C=O)C=C</smiles> is A pimarane diterpenoid resulting from the oxidation of primary alcohol group of 9beta-pimara-7,15-dien-19-ol to the corresponding aldehyde. It is also related to or classified as aldehyde  . It is also related to or classified as pimarane diterpenoid .


The molecule <smiles>CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C</smiles> is a pyridinium ion that is the cationic portion of amprolium, a veterinary drug which is used for prevention of coccidiosis in poultry and cattle. It has a role as a coccidiostat.


The molecule <smiles>CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O</smiles> is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of N(6)-methyl-AMP. It derives from an adenosine 5'-monophosphate(2-). It is a conjugate base of a N(6)-methyl-AMP.


The molecule <smiles>C(C(=O)[C@@H](C(=O)[O-])[NH3+])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is a dianionic form of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is an alpha-amino-acid anion and an organophosphate oxoanion. It is a conjugate acid of a (2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-).


The molecule <smiles>[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@@](C)(CO)CCC[C@]21C)C=C</smiles> <smiles>[H][C@@]12CC[C@](C)(CC1=CC[C@@]1([H])[C@@](C)(CO)CCC[C@]21C)C=C</smiles> is A pimarane diterpenoid that is pimarane which has been dehyrogenated to introduce double bonds at positions 7-8 and 15-16, which has a beta-hydrogen in place of an alpha-hydrogen at position 9, and in which one of the hydrogens of the beta-methyl group at position 4 has been replaced by a hydroxy group. It is also related to or classified as primary alcohol  . It is also related to or classified as pimarane diterpenoid .


The molecule <smiles>CC/C=C\\CC1C(C=CC1=O)CCCCCCCC(=O)OC[C@H](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)O)O)O)OC(=O)CCCCCC4C=CC(=O)C4C/C=C\\CC</smiles> is an arabidopside that is arabidopside A in which the hydrogen of the hydroxy group at position 6 of the beta-D-galactosyl moiety is replaced by an alpha-D-galactosyl group. It is an arabidopside, a beta-D-galactoside, a diester, a glycosylgalactose derivative and a glycoglycerolipid.


The molecule <smiles>[B-]1(N2C(=CC=C2/C=C/C3=CC=C(C=C3)OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C=C5[N+]1=C(C=C5)C6=CC=CN6)(F)F</smiles> is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.


The molecule <smiles>[H][C@]12[C@@H](O)C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O</smiles> <smiles>[H][C@]12[C@@H](O)C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O</smiles> is A 3-hydroxy carboxylic acid that is (3R,5R)-3,5-dihydroxyheptanoic acid in which one of the methyl hydrogens is substituted by a (1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl group. It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as hexahydronaphthalenes , 3-hydroxy carboxylic acid .


The molecule <smiles>C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Co]</smiles> is a metalloporphyrin that is sirohydrochlorin in which the four nitrogen atoms are bound to a central cobalt atom. It derives from a sirohydrochlorin. It is a conjugate acid of a cobalt-sirohydrochlorin(8-).


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-arabinofuranose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-arabinofuranose.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@H](O)[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@H](O)[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a backbone of beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue are also linked (1->2) and (1->6) beta-D-xylosyl and alpha-D-mannosyl residues respectively, while the D-GlcNAc residue distal to the reducing end has also linked (1->3) to it an alpha-L-fucosyl residue. It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O</smiles> is a hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 2', a methoxy group at position 5 and a methylenedioxy group across positions 6 and 7 respectively. It has a role as a plant metabolite. It is a hydroxyisoflavone and a methoxyisoflavone. It derives from an isoflavone.


The molecule <smiles>COC1=CC=C(C=C1)/C=C/C(=O)OC</smiles> is an alkyl cinnamate obtained by the formal condensation of carboy group of 4-methoxycinnamic acid with methanol. It is a monomethoxybenzene and an alkyl cinnamate.


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCCC3)O[C@H]1CN(C)C(=O)C4=CC=C(C=C4)F)[C@@H](C)CO</smiles> is N-[[(4R,5R)-8-(1-cyclohexenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(O)=O</smiles> <smiles>C[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)C(O)=O</smiles> is aldehydo-N-acetylmuramic acid. Its functional parent is aldehydo-muramic acid . It is also related to or classified as N-acetylmuramic acid  .


The molecule <smiles>C1C2(CN1CCC(F)(F)F)[C@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> <smiles>C1C2(CN1CCC(F)(F)F)[C@H]([C@H](N2CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> is [(2S,3S)-3-phenyl-1-(3-pyridinylmethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=C(C=C(C2=C1C(=O)C3=CC4=C([C@@H]([C@H](O4)O)CCO)C(=C3C2=O)O)O)O</smiles> is an optically active form of versiconal hemiacetal having 2S,3S-configuration. It is a conjugate acid of a (2S-3S)-versiconal hemiacetal(1-).


The molecule <smiles>C1CC(C1)CN(C[C@@H]2[C@@H]([C@@H](N2)CO)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F</smiles> <smiles>C1CC(C1)CN(C[C@@H]2[C@@H]([C@@H](N2)CO)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F</smiles> is N-(cyclobutylmethyl)-4-fluoro-N-[[(2S,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


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)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a branched mannopentaose consisting of three alpha-D-mannopyranosyl residues joined in sequence by (1->2) linkages, in which the hydroxy group at position 6 of the mannose at the reducing end has been by an alpha-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl group.


The molecule <smiles>Cc1ccc(N)c(c1)[N+]([O-])=O</smiles> <smiles>Cc1ccc(N)c(c1)[N+]([O-])=O</smiles> is A C-nitro compound in which the nitro compound is ortho to the amino group and meta to the methyl group of p-toluidine. Its functional parent is p-toluidine . It is also related to or classified as C-nitro compound .


The molecule <smiles>C[C@@](CCOP(=O)([O-])[O-])(CC(=O)[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-3,5-bisphosphomevalonic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a (R)-3,5-bisphosphomevalonic acid.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O</smiles> is a 2-amino-2-deoxy-D-glucopyranose 6-phosphate that has an alpha-configuration at the anomeric position. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 6-phosphate(1-).


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O</smiles> is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an UDP(3-).


The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion that is the conjugate base of N(2),N(2),N(7)-trimethylguanosine 5'-phosphate. It is a conjugate base of a N(2),N(2),N(7)-trimethylguanosine 5'-phosphate.


The molecule <smiles>CCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12</smiles> <smiles>N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12</smiles> is A pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-d]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has the role of antineoplastic agent . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as pyrazoles , pyrrolopyrimidine .


The molecule <smiles>Cc1c(N)cc(cc1N)[N+]([O-])=O</smiles> <smiles>Cc1c(N)cc(cc1N)[N+]([O-])=O</smiles> is A member of the class of amino-nitrotoluenes that is 2,6-diaminotoluene bearing a nitro substituent at position 4. It has the role of xenobiotic metabolite . It is also related to or classified as amino-nitrotoluene .


The molecule <smiles>C1=CC(=CC=C1C[C@H](C(=O)O)N)O</smiles> is an optically active form of tyrosine having D-configuration. It has a role as an Escherichia coli metabolite. It is a tyrosine and a D-alpha-amino acid. It is a conjugate base of a D-tyrosinium. It is a conjugate acid of a D-tyrosinate(1-). It is an enantiomer of a L-tyrosine. It is a tautomer of a D-tyrosine zwitterion.


The molecule <smiles>C(CC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is a S-acylglutathione in which the acyl group specified is formyl. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a S-formylglutathionate(1-).


The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCC</smiles> is N-stearoyl-3-ketodihydrosphingosine. Its functional parent is octadecanoate . It is also related to or classified as N-acyl-3-ketodihydrosphingosine  .


The molecule <smiles>CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C</smiles> is a member of the class of aminopyrimidines that is 2-ethylaminopyrimidine carrying methyl, butyl and dimethylaminosulfooxy substituents at posiitons 4, 5 and 6 respectively. It has a role as an androgen antagonist and an antifungal agrochemical. It is a secondary amino compound, a sulfamate ester, an aminopyrimidine and a pyrimidine fungicide.


The molecule <smiles>C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC2=O</smiles> is a cyclic dicarboxylic anhydride that is phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions. It has a role as a cross-linking reagent and an allergen. It is a cyclic dicarboxylic anhydride and a tetrachlorobenzene. It derives from a phthalic anhydride.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C</smiles> is A phytosterol consiting of ergostane having double bonds at the 5,6- and 7,8-positions as well as a 3beta-hydroxy group.  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols , ergostanoid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)OC(=O)CC(C)OC(=O)C)OC(=O)C)C3=CC=C(C=C3)O)OC(=O)CC(C)OC(=O)C)O</smiles> is a para-terphenyl that consists of 1,4-diphenylbenzene substituted by acetyloxy group at position 3', hydroxy groups at positions 4 and 4'' a (3-hydroxybutanoyl)oxy group at position 6' and [3-(acetyloxy)butanoyl]oxy groups at positions 2' and 5' respectively. It is isolated from the fruit body of the mushroom Paxillus curtisii and exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is an acetate ester, a member of phenols and a para-terphenyl. It derives from a 3-hydroxybutyric acid. It derives from a hydride of a 1,4-diphenylbenzene.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NCCC(=O)CCCCC(=O)N[C@@H](CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[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)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a ganglioside derivative derived from a GM1 skeleton linked to a GD1a skeleton through their respective amino nitrogen atoms by an adipoyl (hexanedioyl) group. It derives from a ganglioside GM1 and an alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having (7Z,10Z,13Z,16Z)-docosatetraenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine.


The molecule <smiles>OP(O)(O)=O.N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12</smiles> <smiles>OP(O)(O)=O.N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12</smiles> is A phosphate salt obtained by reaction ruxolitinib with one equivalent of phosphoric acid. Used for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has the role of antineoplastic agent . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as phosphate salt .


The molecule <smiles>C[NH+]1[C@@H]2CC[C@H]1CC(C2)O</smiles> is conjugate acid of tropine arising from protonation of the tertiary amino group. It is a conjugate acid of a tropine.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC3CC3)C</smiles> is N-[(4R,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12C=C(CO)[C@@H](O)[C@]3(O)[C@@H](OC(=O)C(\C)=C/C)C(C)=C[C@]3([C@H](C)C[C@]3([H])[C@@]1([H])C3(C)C)C2=O</smiles> <smiles>[H][C@@]12C=C(CO)[C@@H](O)[C@]3(O)[C@@H](OC(=O)C(\C)=C/C)C(C)=C[C@]3([C@H](C)C[C@]3([H])[C@@]1([H])C3(C)C)C2=O</smiles> is A tetracyclic diterpenoid ester obtained by formal condensation of the carboxy group of (2Z)-2-methylbut-2-enoic (angelic) acid with the 3-hydroxy group of ingenol. Used for the topical treatment of actinic keratosis. It has the role of antineoplastic agent . Its functional parent is angelic acid . Its functional parent is ingenol . It is also related to or classified as carboxylic ester  . It is also related to or classified as cyclic terpene ketone , tetracyclic diterpenoid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)CO)O)NC(=O)C)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino heptasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->3), (1->4) and (1->4), to the beta-D-galactose residue nearest to the non-reducing end is also linked (1->2) an alpha-L-fucose residue. It is an amino heptasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C(CCCCCCC(CC)C)CCCCC(O)=O</smiles> <smiles>C(CCCCCCC(CC)C)CCCCC(O)=O</smiles> is A methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 13. It has the role of mammalian metabolite . It has the role of Caenorhabditis elegans metabolite . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>C[C@H]1CCCCC[C@@H](C(=O)[C@H](CC(=O)O1)O)O</smiles> is a hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1. It has a role as a metabolite. It is a hexaketide, a secondary alpha-hydroxy ketone and a macrolide.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)CO)O)O)OP(=O)(O)O</smiles> is an N-acyl-D-glucosamine phosphate in which the N-acyl group is specified as glycoloyl and the phosphate group is located at position 6. An intermediate in the N-glycolylneuraminic acid (Neu5Gc) degradation pathway


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O)O</smiles> is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2,3-OH-24:0).


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)C[C@H]4O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-abequosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C/C/1=C\\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C</smiles> is a germacranolide with anthelminthic, antiparasitic and antiviral activities. It has a role as an anthelminthic drug, an antiinfective agent, an antineoplastic agent, an antiparasitic agent, an antiviral drug and a metabolite. It is a germacranolide and a heterobicyclic compound.


The molecule <smiles>CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O</smiles> is a carboxylic acid and a carbotricyclic compound. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an antihypertensive agent, a cardiovascular drug, a vitamin K antagonist and a human blood serum metabolite.


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.


The molecule <smiles>Cn1cc[nH]c1=S</smiles> <smiles>Cn1cc[nH]c1=S</smiles> is A member of the class of imidazoles that it imidazole-2-thione in which a methyl group replaces the hydrogen which is attached to a nitrogen. It has the role of antithyroid drug . It is also related to or classified as 1,3-dihydroimidazole-2-thiones  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(4S,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN(C)C(=O)C1=CC=C(C=C1)S(=O)(=O)C1=CC(Cl)=C(NC(=O)[C@@](C)(O)C(F)(F)F)C=C1</smiles> <smiles>CN(C)C(=O)C1=CC=C(C=C1)S(=O)(=O)C1=CC(Cl)=C(NC(=O)[C@@](C)(O)C(F)(F)F)C=C1</smiles> is A sulfone that is benzene substituted by [4-(dimethylcarbamoyl)phenyl]sulfonyl, chloro and [(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino groups at positions 1, 3 and 4, respectively. It is a potent and non-ATP-competitive inhibitor of pyruvate dehydrogenase kinase 2 (PDHK2) with IC50 of 6.4 nM and exhibits glucose-lowering activity. Also inhibits PDHK1 at higher levels (IC50 = 36.8 nM). It has the role of EC 2.7.11.2 - [pyruvate dehydrogenase (acetyl-transferring)] kinase inhibitor . It has the role of hypoglycemic agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as sulfone  . It is also related to or classified as organofluorine compound  . It is also related to or classified as benzamides , monochlorobenzenes .


The molecule <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C</smiles> <smiles>[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)=C(C)CCC=C(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[O-][Se](=O)(=O)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt having selenate as the counterion. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an anticonvulsant and a fertilizer. It contains a selenate.


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O)O)O</smiles> is a carboxylic ester resulting from the formal condensation of caffeic acid with the hydroxy group at position 6 of the terminal glucose residue of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. It is a tetrahydroxyflavone and a carboxylic ester. It derives from a quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside and a trans-caffeic acid. It is a conjugate acid of a quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-).


The molecule <smiles>CCCCCCCCCCC/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-octadecenoic acid. It is an 11,12-saturated fatty acyl-CoA and an octadecenoyl-CoA. It derives from a petroselinic acid. It is a conjugate acid of a (6Z)-octadecenoyl-CoA(4-).


The molecule <smiles>CN=NNC1=C(NC=N1)C(=O)N</smiles> is a monocarboxylic acid amide that is dacarbazine in which one of the methyl groups is replaced by a hydrogen. It is the active metabolite of dacarbazine, and is also produced by spontaneous hydrolysis of temozolomide in the body. It has a role as an alkylating agent and an antineoplastic agent. It is a monocarboxylic acid amide, a member of imidazoles and a triazene derivative.


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.


The molecule <smiles>Oc1cc(Br)c(O)c(Br)c1</smiles> <smiles>Oc1cc(Br)c(O)c(Br)c1</smiles> is 2,6-dibromohydroquinone. Its functional parent is hydroquinone . It is also related to or classified as bromohydrocarbon .


The molecule <smiles>CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1</smiles> <smiles>CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1</smiles> is an indazole substituted at position 3 by a 2-(pyridin-2-yl)vinyl group and at position 6 by a 2-(N-methylaminocarboxy)phenylsulfanyl group. Used for the treatment of advanced renal cell carcinoma after failure of a first line systemic treatment. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of vascular endothelial growth factor receptor antagonist . It is also related to or classified as benzamides , pyridines , aryl sulfide , indazoles .


The molecule <smiles>C[C@@H]1CC(=O)CC(C1=O)(C)C</smiles> is a member of the class of cyclohexanones that is cyclohexane-1,4-dionecarrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the R-enantiomer). It has a role as a bacterial metabolite. It derives from a cyclohexane-1,4-dione.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3NC2=O)N)COP(=O)(O)OP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. It derives from a dADP. It is a conjugate acid of an 8-oxo-dADP(3-). It is a tautomer of an 8-hydroxy-dADP.


The molecule <smiles>OC(C(O)C(NC(=O)C)C=N)C(O)CO</smiles> <smiles>OC(C(O)C(NC(=O)C)C=N)C(O)CO</smiles> is A tetrol that is N-(1-iminohexan-2-yl)acetamide in which the four hydroxy substituents are located at positions 3, 4, 5 and 6. It is also related to or classified as acetamide  . It is also related to or classified as aldimine  . It is also related to or classified as tetrol .


The molecule <smiles>C1(CC1=C)CCCC=C</smiles> <smiles>C1(CC1=C)CCCC=C</smiles> is A member of the class of cyclopropanes that is 1-methylidenecyclopropane carrying an additional pent-4-en-1-yl substituent at position 2. It is also related to or classified as cyclopropanes , olefinic compound .


The molecule <smiles>CC(C)(C)OO</smiles> is an alkyl hydroperoxide in which the alkyl group is tert-butyl. It is widely used in a variety of oxidation processes. It has a role as an antibacterial agent and an oxidising agent.


The molecule <smiles>C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is olean-18-ene substituted at position 3 by an oxo group and position 28 by a carboxy group. It has a role as a metabolite, an anti-HSV-1 agent and an anti-HIV agent. It derives from a hydride of an oleanane.


The molecule <smiles>CCCCC\C=C/C\C=C/[C@H](O)[C@@H](O)CCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/[C@H](O)[C@@H](O)CCCCCC([O-])=O</smiles> is conjugate base of 7(S),8(S)-DiHODE arising from deprotonation of the carboxylic acid function. It is also related to or classified as octadecanoid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(Oc3c2)=Cc2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(Oc3c2)=Cc2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of bracteatin via a glycosidic linkage. Its functional parent is bracteatin . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>NC(C[S])C(O)=O</smiles> <smiles>NC(C[S])C(O)=O</smiles> is an alpha-amino-acid radical derived from  cysteine. Its functional parent is cysteine . It is also related to or classified as alpha-amino-acid radical .


The molecule <smiles>C[C@H]([C@H](/C=C/C1=CSC(=N1)C2=CSC(=N2)C(C)C)OC)/C(=C\\C(=O)OC)/OC</smiles> is an organonitrogen heterocyclic antibiotic that is 2,4'-bi-1,3-thiazole substituted by an isopropyl group at position 2' and a 3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl group at position 4 (the 2E,4R,5S,6E stereoisomer). It is isolated from the culture broth of myxobacterium, Cystobacter fuscus, and exhibits antifungal and cytotoxic activity. It has a role as an antifungal agent, an antineoplastic agent and a bacterial metabolite. It is an organonitrogen heterocyclic antibiotic, a member of 1,3-thiazoles, an enol ether, an enoate ester, a biaryl and a methyl ester.


The molecule <smiles>OC(=O)C1CC1</smiles> <smiles>OC(=O)C1CC1</smiles> is cyclopropanecarboxylic acid. It is a conjugate acid of cyclopropanecarboxylate . It is also related to or classified as monocarboxylic acid , cyclopropanes .


The molecule <smiles>OC(=O)[C@@H](N)CC[S@@](=O)C</smiles> <smiles>OC(=O)[C@@H](N)CC[S@@](=O)C</smiles> is the (S)-oxido diastereomer of L-methionine S-oxide. It is also related to or classified as L-methionine S-oxide  .


The molecule <smiles>COC1=C(C=CC(=C1)O)C(=O)CC(=O)C2=CC=C(C=C2)O</smiles> is a beta-diketone that is licodione in which the hydroxy group at position 2 of the 2,4-dihyroxyphenyl moiety has been converted into the its methyl ether. It is an aromatic ether, a beta-diketone, a member of phenols, a member of dihydrochalcones and an aromatic ketone. It derives from a licodione. It is a conjugate acid of a 2'-O-methyllicodione(1-).


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is a long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia galeata metabolite and a mouse metabolite. It is an icosa-5,8,11,14-tetraenoic acid, an omega-6 fatty acid and a long-chain fatty acid. It is a conjugate acid of an arachidonate. It derives from a hydride of a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraene.


The molecule <smiles>CS(=O)(=O)OC1=C(C(=CC=C1)Cl)C2CC(=NO2)C3=CSC(=N3)C4CCN(CC4)C(=O)CN5C(=CC(=N5)C(F)F)C(F)F</smiles> is a member of the class of 1,3-thiazoles that is 4-(1,3-thiazol-2-yl)piperidine in which the piperidine amino group is substituted by a [3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl group and position 4 of the thiazole ring is substituted by a 5-{2-chloro-6-[(methylsulfonyl)oxy]phenyl}-4,5-dihydro-1,2-oxazol-3-yl group. It is an organofluorine compound, a member of 1,3-thiazoles, a N-acylpiperidine, an isoxazoline, a member of pyrazoles, a tertiary carboxamide, a member of monochlorobenzenes and a methanesulfonate ester.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',4,4',6'-tetrahydroxychalcone via a glycosidic linkage. Its functional parent is 2',4,4',6'-tetrahydroxychalcone . It is a conjugate acid of 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)([O-])[O-]</smiles> is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of uridine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a uridine 2'-phosphate.


The molecule <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCC</smiles> <smiles>[C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCC</smiles> is N-myristoyl-3-ketodihydrosphingosine. Its functional parent is tetradecanoate . It is also related to or classified as N-acyl-3-ketodihydrosphingosine  .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@]34C</smiles> is a dicarboxylic acid monoester that is the 21-(hydrogen succinate) derivative of 11-deoxycorticosterone. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a dicarboxylic acid monoester, a steroid ester and a hemisuccinate. It derives from an 11-deoxycorticosterone and a succinic acid.


The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)[O-])[Hg])Br)C(=O)[O-].O.[Na+].[Na+]</smiles> is an organic sodium salt that is 2,7-dibromo-4-hydroxymercurifluorescein in which the carboxy group and the phenolic hydroxy group have been deprotonated and the resulting charge is neutralised by two sodium ions. It has a role as an antiseptic drug, a fluorochrome and a histological dye. It contains a 2,7-dibromo-4-hydroxymercurifluorescein(2-).


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C</smiles> is 1-[(4R,7R,8R)-5-[cyclohexyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)\C(Oc3c2)=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)\C(Oc3c2)=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of aureusidin via a glycosidic linkage. Its functional parent is aureusidin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as hydroxyaurone .


The molecule <smiles>C[C@@H](COC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N</smiles> is a polyether composed of eight propylene glycol units capped at both ends by methoxyethyl and 2-aminopropyl groups (PBD entry:1NGX). It has a role as an epitope.


The molecule <smiles>C[C@]12CC[C@H]([C@H]([C@@H]1CCC2=O)CCC(=O)O)O</smiles> is a dioxo monocarboxylic acid that consists of hydrindane bearing oxo and hydroxy substituents at positions 1 and 5 respectively as well as a 2-carboxyethyl substituent at position 4 (the 3aS,4S,5R,7aS diastereomer). It has a role as a bacterial metabolite. It is a carbobicyclic compound, a 5-hydroxy monocarboxylic acid, an alicyclic ketone, an oxo monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate. It derives from a hydride of a hydrindane.


The molecule <smiles>OCC(SC1=CC=C(Br)C=C1)C(=O)C(\CC(=O)NCCC(O)=O)=C/SC1=CC=C(Br)C=C1</smiles> <smiles>OCC(SC1=CC=C(Br)C=C1)C(=O)C(\CC(=O)NCCC(O)=O)=C/SC1=CC=C(Br)C=C1</smiles> is an organosulfur compound that is a di-thiol hapten resulting from the reaction of the mycotoxin patulin with 4-bromothiophenol followed by condensation of the resultant adduct with beta-alanine. Used in research into developing user-friendly and rapid immunoanalytical techniques for the decontamination by patulin in foodstuffs. It has the role of reagent . It has the role of hapten . Its functional parent is patulin .  It is also related to or classified as organobromine compound  . It is also related to or classified as organosulfur compound , amino-acid derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (13Z)-docosenoyl respectively. It derives from a hexadecanoic acid and an erucic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>OI</smiles> <smiles>OI</smiles> is hypoiodous acid. It is a conjugate acid of hypoiodite . It is also related to or classified as iodine oxoacid .


The molecule <smiles>ClCCN(CCO)CC</smiles> <smiles>ClCCN(CCO)CC</smiles> is A tertiary amino compound that is ethanolamine in which the two amino hydrogens have been replaced by ethyl and 2-chloroethyl groups. Its functional parent is ethanolamine . It is also related to or classified as primary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as tertiary amino compound .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)c(O)c3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)c(O)c3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of 2',3,4,4',6'-pentahydroxychalcone via a glycosidic linkage. Its functional parent is 2',3,4,4',6'-pentahydroxychalcone . It is a conjugate acid of 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCN=C(N)N</smiles> is a member of the class of guanidines that is guanidine in which one of the amino groups is substituted by a dodecyl group. It is used (generally as its acetate salt, known as dodine) as a agrochemical fungicide. It has a role as an antibacterial agent and an antifungal agrochemical. It is a member of guanidines and an aliphatic nitrogen antifungal agent. It contains a dodecyl group and a guanidino group. It is a conjugate base of a 1-dodecylguanidine(1+).


The molecule <smiles>C1=CC=C(C=C1)C2=C(C3=CC=C(C=C3)CN4CCC(CC4)N5C6=CC=CC=C6N=C5O)NC7=CC=8C(=CC7=N2)N=CN8.C(C(F)(F)F)(=O)O.O</smiles> <smiles>C1=CC=C(C=C1)C2=C(C3=CC=C(C=C3)CN4CCC(CC4)N5C6=CC=CC=C6N=C5O)NC7=CC=8C(=CC7=N2)N=CN8.C(C(F)(F)F)(=O)O.O</smiles> is Akt1/2 kinase inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)[O-])C.C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5</smiles> is the (S)-camphorsulfonate salt of trimethaphan. It has a role as an antihypertensive agent. It contains a trimethaphan and a (S)-camphorsulfonate.


The molecule <smiles>CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3</smiles> is an indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug, a serotonergic agonist and a vasoconstrictor agent. It is a member of indoles, a sulfonamide and a tertiary amine.


The molecule <smiles>CS(=O)CC[C@H](N)C(O)=O</smiles> <smiles>CS(=O)CC[C@H](N)C(O)=O</smiles> is L-methionine S-oxide. It has the role of Escherichia coli metabolite . It is also related to or classified as methionine S-oxide  .


The molecule <smiles>CC(C)C[C@@H](C(=O)[O-])NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide C; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide C.