The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)OO)O</smiles> is a hydroperoxy fatty acid that is (4Z,8E,10Z,13Z,15E,19Z)-docosa-4,8,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 7S-position and a hydroxy group at the 17R-position. It is an intermediate involved in the resolvin D1 biosynthesis pathway. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and a hydroperoxy fatty acid.


The molecule <smiles>O=C(O)/C=C/C=C/C1=C(C=C[C@@H]2[C@@H]1[C@@H](C[C@](C2)(O)C)C)C</smiles> <smiles>O=C(O)/C=C/C=C/C1=C(C=C[C@@H]2[C@@H]1[C@@H](C[C@](C2)(O)C)C)C</smiles> is Tanzawaic acid L. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C/C(=C(\\C)/C(=O)O)/C(=O)O</smiles> is a dicarboxylic acid that is maleic acid in which each of the hydrogens that is attached to a carbon atom is substituted by a methyl group. It derives from a maleic acid. It is a conjugate acid of a dimethylmaleate(2-).


The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35</smiles> is an azabicycloalkane that is the 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl ether of tropine. It has a role as a parasympatholytic, a H1-receptor antagonist and a muscarinic antagonist. It is an azabicycloalkane and an ether. It derives from a tropine.


The molecule <smiles>C=1C(=C(N=CC1Cl)OC=2C=CC(=CC2)O[C@@H](C(O)=O)C)F</smiles> <smiles>C=1C(=C(N=CC1Cl)OC=2C=CC(=CC2)O[C@@H](C(O)=O)C)F</smiles> is an aromatic ether that is (R)-lactic acid in which the hydroxy group at position 2 has been converted to the corresponding p-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenyl ether. It is the parent acid of the herbicide clodinafop-propargyl. It has the role of phenoxy herbicide . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor .    It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid , pyridines , aromatic ether .


The molecule <smiles>O=C1C=C(O[C@]23[C@]1(O2)[C@H](O)C=4C(O)=CC(=CC4[C@@H]3O)OC)C</smiles> <smiles>O=C1C=C(O[C@]23[C@]1(O2)[C@H](O)C=4C(O)=CC(=CC4[C@@H]3O)OC)C</smiles> is Epoxyroubetaoeone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>S1S[C@@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)C=C[C@@H]([C@H]([C@@H]5O4)O)O)=O</smiles> <smiles>S1S[C@@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)C=C[C@@H]([C@H]([C@@H]5O4)O)O)=O</smiles> is Pretrichodermamide E. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)OC3=CC(=C(C(=C3)O)C(=O)O)CCC)CCC</smiles> is a benzoate ester obtained by the formal condensation of the hydroxy group at position 4 of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the carboxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has a role as a metabolite, an antiviral agent and a protease inhibitor. It is a member of resorcinols, a benzoate ester and a monohydroxybenzoic acid. It derives from an olivetolic acid.


The molecule <smiles>NCCCC[C@H](N)CC(O)=O</smiles> <smiles>NCCCC[C@H](N)CC(O)=O</smiles> is A diamino acid that is heptanoic acid substituted by amino groups at positions 3 and 7 respectively (the 3S stereoisomer). Its functional parent is heptanoic acid . It is also related to or classified as beta-amino acid , diamino acid .


The molecule <smiles>[O-]C(CNC([C@H](CSSC[C@@H](C(NCC(=O)[O-])=O)[NH3+])[NH3+])=O)=O</smiles> <smiles>[O-]C(CNC([C@H](CSSC[C@@H](C(NCC(=O)[O-])=O)[NH3+])[NH3+])=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as Cys-Gly disulfide dizwitterion  .


The molecule <smiles>COc1cc(Cc2c(N)nc(N)nc2O)cc(OC)c1OC</smiles> <smiles>COc1cc(Cc2c(N)nc(N)nc2O)cc(OC)c1OC</smiles> is an aminopyrimidine, the structure of which is that of trimethoprim (pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge) carrying a 6-hydroxy substituent. Its functional parent is trimethoprim . It is also related to or classified as aminopyrimidine , hydroxypyrimidine .


The molecule <smiles>C1=CC=C(C=C1)N2C=NC(=O)N2</smiles> is a member of triazoles and a heteroaryl hydroxy compound. It is a tautomer of a 1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole.


The molecule <smiles>CC1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)/C=C\\4/C(=C(C(=O)N4)C=C)C)C=C)C)C)CCC(=O)[O-])/NC1=O)CCC(=O)[O-]</smiles> is a linear tetrapyrrole anion obtained by deprotonation of both the carboxy groups of 15-oxo-beta-bilirubin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a 15-oxo-beta-bilirubin.


The molecule <smiles>[C@@H]1(N2C(N=C(C=C2)N)=O)O[C@H]3[C@H]([C@H]1O)OP([O-])(OC[C@H]4O[C@@H](N5C=CC(NC5=O)=O)[C@@H]([C@@H]4OP([O-])(=O)OC3)O)=O</smiles> <smiles>[C@@H]1(N2C(N=C(C=C2)N)=O)O[C@H]3[C@H]([C@H]1O)OP([O-])(OC[C@H]4O[C@@H](N5C=CC(NC5=O)=O)[C@@H]([C@@H]4OP([O-])(=O)OC3)O)=O</smiles> is A cyclic pyrimidine dinucleotide that consists of CMP and UMP units cyclised via 3',5'-linkages, major species at pH 7.3. It is also related to or classified as cyclic pyrimidine dinucleotide .


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC(=O)C)O)O</smiles> is a glucan derivative obtained through the esterification of cellulose by acetic anhydride or acetic acid, resulting in the substitution of some of the hydroxy groups of cellulose by acetyl groups. It is used in a variety of applications including base material for photographic film, clothing, membrane filters, coatings, food packaging, and as a frame material for eyeglasses. It is a glucan derivative and an acetate ester.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoleoyl respectively. It derives from an oleic acid and a palmitoleic acid. It is a tautomer of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>[C@@H]1(N2C3=C(C(=O)NC(=N3)N)N=C2)O[C@H]4[C@H]([C@H]1O)OP(=O)([O-])OC[C@H]5O[C@@H](N6C7=C(C(N)=NC=N7)N=C6)[C@@H]([C@@H]5OP(=O)(OC[C@H]8O[C@@H](N9C%10=C(C(N)=NC=N%10)N=C9)[C@@H]([C@@H]8OP(OC4)(=O)[O-])O)[O-])O</smiles> <smiles>[C@@H]1(N2C3=C(C(=O)NC(=N3)N)N=C2)O[C@H]4[C@H]([C@H]1O)OP(=O)([O-])OC[C@H]5O[C@@H](N6C7=C(C(N)=NC=N7)N=C6)[C@@H]([C@@H]5OP(=O)(OC[C@H]8O[C@@H](N9C%10=C(C(N)=NC=N%10)N=C9)[C@@H]([C@@H]8OP(OC4)(=O)[O-])O)[O-])O</smiles> is A cyclic trinucleotide that consists of two AMP and one GMP units cyclised via 3',5'-linkages, major species at pH 7.3. It is also related to or classified as cyclic compound .


The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)C(O)=O)C(=O)NCC(=O)NCC(O)=O</smiles> <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccc(cc1)C(O)=O)C(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide consisting of AcTyrGlyGly with a (p-carboxyphenyl)diazenyl substituent at the 3-position on the tyrosine phenyl ring. It is also related to or classified as tripeptide  . It is also related to or classified as monoazo compound .


The molecule <smiles>COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of ferulic acid with one of the hydroxy groups of tartaric acid. It is an aromatic ether, a cinnamate ester, a dicarboxylic acid, a member of phenols and a tetraric acid derivative. It derives from a 2,3-dihydroxybutanedioic acid.


The molecule <smiles>OS(=O)(=O)c1ccc(cc1)\N=N\c1ccccc1</smiles> <smiles>OS(=O)(=O)c1ccc(cc1)\N=N\c1ccccc1</smiles> is azobenzene carrying a single sulfonate substituent at the para-position. It is a conjugate acid of p-azobenzenesulfonate . It is also related to or classified as azobenzenes  . It is also related to or classified as arenesulfonic acid .


The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)C6N(C2)CCO6</smiles> is a organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon attached to both the nitrogen and an oxygen atom). It has a role as a plant metabolite. It is a diterpene alkaloid, a terpene alkaloid fundamental parent, an organic heterohexacyclic compound and a secondary alcohol.


The molecule <smiles>[C@H]1(O[C@H]2[C@H]([C@H]1O)OP([O-])(OC[C@H]3O[C@@H](N4C=CC(NC4=O)=O)[C@@H]([C@@H]3OP([O-])(=O)OC2)O)=O)N5C=NC6=C5N=CN=C6N</smiles> <smiles>[C@H]1(O[C@H]2[C@H]([C@H]1O)OP([O-])(OC[C@H]3O[C@@H](N4C=CC(NC4=O)=O)[C@@H]([C@@H]3OP([O-])(=O)OC2)O)=O)N5C=NC6=C5N=CN=C6N</smiles> is A cyclic dinucleotide that consists of UMP and AMP units cyclised via 3',5'-linkages, major species at pH 7.3. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a high-mannose oligosaccharide and an amino nonasaccharide that is alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which position 2 of the alpha-D-mannopyranosyl group at the end of the shortest branch from the chitobiose moiety has been converted to the corresponding alpha-D-mannopyranoside. It is a high-mannose oligosaccharide and an amino nonasaccharide. It derives from an alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc.


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC([O-])=O</smiles> is conjugate base of N-arachidonoylglycine. It has the role of human metabolite . It is also related to or classified as N-(fatty acyl)-glycine(1-)  . It is also related to or classified as N-acylglycinate  .


The molecule <smiles>C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3([C@@]15[C@H](O5)C(=O)[C@H]2C6=COC=C6)C)OC(=O)C7=CC=CC=C7)(C)C)C</smiles> is a limonoid that is epoxyazadiradione in which the acetyl group has been replaced by a benzoyl group. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a benzoate ester, a cyclic terpene ketone, a member of furans, a limonoid, a pentacyclic triterpenoid, a 3-oxo-Delta(1) steroid and an epoxy steroid. It derives from an epoxyazadiradione.


The molecule <smiles>O=C1C=C[C@@]2([C@]34OC(=O)[C@@](C3)(C)[C@]56[C@]4(CC(C)=C[C@H]5C(=O)OC6)CC[C@H]2C1(C)C)C</smiles> <smiles>O=C1C=C[C@@]2([C@]34OC(=O)[C@@](C3)(C)[C@]56[C@]4(CC(C)=C[C@H]5C(=O)OC6)CC[C@H]2C1(C)C)C</smiles> is Emeridone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@@H]1(N2C(NC(C=C2)=O)=O)O[C@H]3[C@H]([C@H]1O)OP([O-])(OC[C@H]4O[C@@H](N5C=CC(NC5=O)=O)[C@@H]([C@@H]4OP([O-])(=O)OC3)O)=O</smiles> <smiles>[C@@H]1(N2C(NC(C=C2)=O)=O)O[C@H]3[C@H]([C@H]1O)OP([O-])(OC[C@H]4O[C@@H](N5C=CC(NC5=O)=O)[C@@H]([C@@H]4OP([O-])(=O)OC3)O)=O</smiles> is A cyclic pyrimidine dinucleotide that consists of two UMP units cyclised via 3',5'-linkages, major species at pH 7.3. It is also related to or classified as cyclic pyrimidine dinucleotide , organophosphate oxoanion .


The molecule <smiles>[H]ON=O</smiles> <smiles>[H]ON=O</smiles> is nitrous acid. It is a conjugate acid of nitrite . It is also related to or classified as nitrogen oxoacid .


The molecule <smiles>CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O</smiles> is the methyl glycoside of the disaccharide beta-D-galactofuranosyl-(1->3)-alpha-D-mannose. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-mannose.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 2,3-diacyl-sn-glycerol where oleoyl and linoleoyl form the 2- and 3-acyl groups respectively. It is a 1-linoleoyl-2-oleoylglycerol and a 2,3-diacyl-sn-glycerol. It is an enantiomer of a 1-linoleoyl-2-oleoyl-sn-glycerol.


The molecule <smiles>S1S[C@@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)C=C[C@H]([C@H]([C@@H]5O4)O)O)=O</smiles> <smiles>S1S[C@@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)C=C[C@H]([C@H]([C@@H]5O4)O)O)=O</smiles> is Pretrichodermamide D. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCCC(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)O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyoctanoyl-CoA; major species at pH 7.3. It derives from an octanoyl-CoA(4-). It is a conjugate base of a 2-hydroxyoctanoyl-CoA.


The molecule <smiles>CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OCCN6CCOCC6)O[C@H]3[C@H](C=C4)O</smiles> is a morphinane alkaloid that is a derivative of morphine with a 2-morpholinoethyl group at the 3-position. It has a role as an antitussive, an opioid analgesic, a mu-opioid receptor agonist and a drug allergen. It is an organic heteropentacyclic compound and a morphinane alkaloid.


The molecule <smiles>O=C1O[C@H]2[C@H](O[C@@H](C2)C)C=3C1=C(O)C4=C(O)C(C5=C(O)C6=C(O)C=7C(=O)O[C@@H]8C[C@H](O[C@@H]8C7C=C6C=C5OC)C)=C(OC)C=C4C3</smiles> <smiles>O=C1O[C@H]2[C@H](O[C@@H](C2)C)C=3C1=C(O)C4=C(O)C(C5=C(O)C6=C(O)C=7C(=O)O[C@@H]8C[C@H](O[C@@H]8C7C=C6C=C5OC)C)=C(OC)C=C4C3</smiles> is Lichenicolin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)NCCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of flucloxacillin by the epsilon-amino group of the L-lysine molecule. It contains a flucloxacilloyl group. It derives from a flucloxacillin.


The molecule <smiles>[O-]S(=O)(=O)c1ccc(cc1)\N=N\c1ccccc1</smiles> <smiles>[O-]S(=O)(=O)c1ccc(cc1)\N=N\c1ccccc1</smiles> is A benzenesulfonate that is the conjugate base of p-azobenzenesulfonic acid. It is also related to or classified as benzenesulfonates  .


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\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[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)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OP(=O)(O)OC)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho polysaccharide that consists of the polysaccharide 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a 3-O-methylphospho-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol(3-).


The molecule <smiles>O1C([C@H](OC(=O)C)[C@H](OC(=O)C)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)C(=O)C3=C(O)C2OC)C5=CC(O)=C(O)C=C5)C</smiles> <smiles>O1C([C@H](OC(=O)C)[C@H](OC(=O)C)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)[C@@H]4O)C)C(=O)C3=C(O)C2OC)C5=CC(O)=C(O)C=C5)C</smiles> is Patuletin 3-rhamnoside-7-(3''',4'''-diacetylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H](CC/C=C(/C)\\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C)C)C</smiles> is a tetracyclic triterpenoid that is 3,4-secocycloarta-4(28),24-(Z)-diene substituted by carboxy groups at positions 3 and 26. Isolated from Schisandra henryi and Schisandra propinqua, it exhibits cytotoxic and anti-HIV activities. It has a role as a metabolite, an antineoplastic agent and a HIV-1 reverse transcriptase inhibitor. It is a tetracyclic triterpenoid and a dicarboxylic acid.


The molecule <smiles>O[C@@H](CCCCC)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CC(O)=C(O)C=C1</smiles> <smiles>O[C@@H](CCCCC)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CC(O)=C(O)C=C1</smiles> is 15-HETE-DA. Its functional parent is dopamine . It is also related to or classified as carboxamide  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCCCCCCC(=O)NN)OC)O)O</smiles> is a glycoside consisting of an alpha-L-rhamnosyl residue glycosidically linked to an 8-hydrazinocarbonyloctyl group and which carries at O-2 a methyl substituent. It is a glycoside and a carbohydrazide. It derives from an alpha-L-rhamnopyranose.


The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)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[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)/C(=C/C)/C)O)OC(=O)[C@@H](C)CC)O[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7O1)C)O)O)CO)O)CO)O)O</smiles> is a resin glycoside that is the hexasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a hexasaccharide derivative and a resin glycoside. It derives from a tiglic acid and a jalapinolic acid.


The molecule <smiles>CCCc1nn(C)c(C(N)=O)c1N</smiles> <smiles>CCCc1nn(C)c(C(N)=O)c1N</smiles> is A multi-substituted pyrazolecarboxamide used in the industrial synthesis of sildenafil.  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as pyrazoles .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@H]4COP(=O)(O4)O)O)O</smiles> is a flavin mononucleotide that is riboflavin (vitamin B2) in which the 4' and 5' hydroxy groups have been converted into a cyclic hydrogen phosphate ester. It has a role as a metabolite. It is a ribitol phosphate and a flavin mononucleotide. It derives from a riboflavin. It is a conjugate acid of a riboflavin cyclic 4',5'-phosphate(2-).


The molecule <smiles>N1(N=C(N(C1=O)N)C(C)C)C(=O)NC(C)(C)C</smiles> <smiles>N1(N=C(N(C1=O)N)C(C)C)C(=O)NC(C)(C)C</smiles> is A member of the class of triazoles that is 4,5-dihydro-1H-1,2,4-triazol-5-one which is substituted at position 1 by a tert-butylaminocarbonyl group and at position 3 by an isopropyl group. A selective herbicide for pre- and post-emergence control of annual dicotyledonous weeds and grasses, it is not approved for use within the European Union. It has the role of herbicide . It is also related to or classified as carbohydrazide  . It is also related to or classified as triazoles .


The molecule <smiles>CCOc1ccc(cc1C(O)=O)S(=O)(=O)N1CCN(C)CC1</smiles> <smiles>CCOc1ccc(cc1C(O)=O)S(=O)(=O)N1CCN(C)CC1</smiles> is A 4-ethoxy-3-carboxybenzenesulfonamide in which the sulfonamide nitrogen is a member of a piperazine ring. Its functional parent is benzoic acid .  It is also related to or classified as sulfonamide  . It is also related to or classified as piperazines .


The molecule <smiles>CC1=NC2=C(C(=O)N1C(=O)C)[C@]3(C4=C(C(=CC=C4)F)N(C3=O)CC=C)C5=C(O2)C6=C(C=CC(=C6)F)OC5=O</smiles> is an organic heterohexacyclic compound and spirooxindole-type pyranopyrimidine spiro compound in which the shared atom of the spiro system is the carbon at position 3 of 1-allyl-7-fluoro-1,3-dihydro-2H-indol-2-one. It has a role as an antineoplastic agent. It is an organic heterohexacyclic compound, an organofluorine compound, a spiro compound and a member of oxindoles.


The molecule <smiles>CSCCC(O)=O</smiles> <smiles>CSCCC(O)=O</smiles> is A thia fatty acid acid consisting of propionic acid with a methylthio substituent at the 3-position; an intermediate in mammalian methionine metabolism in vitro. The simplest known phytotoxin, it is a blight-inducing toxin produced by the cassava pathogen Xanthomonas campestris manihotis. It has the role of phytotoxin . Its functional parent is propionic acid . It is a conjugate acid of 3-(methylthio)propionate . It is also related to or classified as thia fatty acid .


The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccccc1)C(=O)NCC(=O)NCC(O)=O</smiles> <smiles>CC(=O)N[C@@H](Cc1ccc(O)c(c1)\N=N\c1ccccc1)C(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide consisting of AcTyrGlyGly with a phenyldiazenyl substituent at the 3-position on the tyrosine phenyl ring. It is also related to or classified as tripeptide  . It is also related to or classified as monoazo compound .


The molecule <smiles>CCCCCCCCCCCCCCCc1cc(O)cc(O)c1</smiles> <smiles>CCCCCCCCCCCCCCCc1cc(O)cc(O)c1</smiles> is resorcinol substituted at position 5 by a pentadecyl chain. It has the role of EC 1.1.5.3 (glycerol-3-phosphate dehydrogenase) inhibitor . It is also related to or classified as 5-alkylresorcinol  .


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)O)O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)CO)CO)O)O</smiles> is a linear amino trisaccharide consisting of N-acetyl-beta-Dglucosamine, alpha-D-galactose and D-galactose residues joined in sequence by (1->4) and (1->3)linkages respectively.


The molecule <smiles>C/C=C/C(=O)C1=C(C=CCC1(C)C)C</smiles> is a cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. It has a role as a fragrance, a volatile oil component and a plant metabolite. It is an enone, an apo carotenoid monoterpenoid and a cyclic monoterpene ketone.


The molecule <smiles>CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N</smiles> is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (R)-configuration. A specific alpha1 adrenoceptor antagonist used (generally as its hydrochloride salt, tamsulosin hydrochloride) in the treatment of prostatic hyperplasia, chronic prostatitis, urinary retention, and help with the passage of kidney stones. It has a role as an alpha-adrenergic antagonist and an antineoplastic agent. It is a conjugate base of a tamsulosin(1+). It is an enantiomer of an ent-tamsulosin.


The molecule <smiles>C(C(O)=O)C(CCCC)O</smiles> <smiles>C(C(O)=O)C(CCCC)O</smiles> is A 3-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 3 is replaced by a hydroxy group. Its functional parent is heptanoic acid . It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as 3-hydroxy fatty acid  .


The molecule <smiles>C([C@H]([C@H](C(=O)[C@H](C(=O)O)O)O)O)O</smiles> is a ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a keto-D-gluconic acid, a 3-oxo monocarboxylic acid and a hydroxy monocarboxylic acid. It derives from a D-gluconic acid. It is a conjugate acid of a 3-dehydro-D-gluconate.


The molecule <smiles>C1=C(C=[N+](C(=C1CCC(C(=O)O)N)CCCC(C(=O)O)N)CCCCC(C(=O)O)N)CCC(C(=O)O)N</smiles> is a pyridinium ion obtained by formal condensation of four molecules of lysine. It has a role as a biomarker. It is a pyridinium ion and a lysine derivative.


The molecule <smiles>OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O</smiles> <smiles>OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O</smiles> is A benzene-derived hexacarboxylic acid in which each carbon of benzene carries a carboxy substituent. It is a conjugate acid of mellitic acid hexaanion . It is also related to or classified as hexacarboxylic acid .


The molecule <smiles>C[C@]12CCC=C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C</smiles> is an androstanoid that is (5alpha)-androst-3-ene substituted by an oxo group at position 5. It has a role as a human metabolite. It is a 17-oxo steroid and an androstanoid.


The molecule <smiles>C(C(=O)O)NCC(=O)O</smiles> is an amino dicarboxylic acid that is glycine in which one of the hydrogens attached to the nitrogen is substituted by a carboxymethyl group. It has a role as a chelator. It is a glycine derivative, an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of an iminodiacetate.


The molecule <smiles>O=C(OC)C1=C(OC)C(=CC=C1OC2=C(O)C=C(C)C=C2C=O)[C@@H](OC)CC(C)C</smiles> <smiles>O=C(OC)C1=C(OC)C(=CC=C1OC2=C(O)C=C(C)C=C2C=O)[C@@H](OC)CC(C)C</smiles> is Tenellic acid A methyl ester. It is also related to or classified as aromatic ether .


The molecule <smiles>C=1(C(=NC=CC1)Cl)C(NC=2C(=CC(=CC2)SCC(NC(=O)C)C(=O)O)C3=CC=C(C=C3)Cl)=O</smiles> <smiles>C=1(C(=NC=CC1)Cl)C(NC=2C(=CC(=CC2)SCC(NC(=O)C)C(=O)O)C3=CC=C(C=C3)Cl)=O</smiles> is Mercapturic conjugation of Boscalid. Its functional parent is boscalid . It is also related to or classified as biphenyls , pyridinecarboxamide , monochlorobenzenes .


The molecule <smiles>CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1</smiles> is a benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a benzocycloheptapyridine and a tertiary amine.


The molecule <smiles>C=1(C(=NC=CC1)Cl)C(NC=2C(=CC(=CC2)OC3C(C(C(C(O3)C)O)O)C(=O)O)C4=CC=C(C=C4)Cl)=O</smiles> <smiles>C=1(C(=NC=CC1)Cl)C(NC=2C(=CC(=CC2)OC3C(C(C(C(O3)C)O)O)C(=O)O)C4=CC=C(C=C4)Cl)=O</smiles> is Boscalid Glc ac a and b. Its functional parent is boscalid . It is also related to or classified as biphenyls , pyridinecarboxamide , monochlorobenzenes .


The molecule <smiles>C1=CN=C(N=C1C(=O)S)C(=O)S</smiles> is a member of the class of pyrimidines that is pyrimidine which is substituted by hydroxycarbonothioyl groups at positions 2 and 4. It is a monothiocarboxylic acid and a member of pyrimidines.


The molecule <smiles>[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C([O-])=O)C(C)(C)S[C@]12[H]</smiles> <smiles>[H]C(=O)N[C@@H]1C(=O)N2[C@@H](C([O-])=O)C(C)(C)S[C@]12[H]</smiles> is A monocarboxylic acid anion that is the conjugate base of 6-formamidopenicillanic acid, formed by proton loss from the carboxy group.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as penamcarboxylate .


The molecule <smiles>CC1=C([C@@]([C@@H](C[C@H]1O)C(=C)C)(C)CCC(=O)OC)CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a cyclic terpene ketone, a secondary alcohol, a triterpenoid and a methyl ester.


The molecule <smiles>C=1(N=C(C(=CC1Cl)Cl)Cl)O</smiles> <smiles>C=1(N=C(C(=CC1Cl)Cl)Cl)O</smiles> is A hydroxypyridine that is pyridin-2-ol substituted by chloro groups at positions 3,5 and 6. It is a metabolite of the agrochemical chlorpyrifos. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It is also related to or classified as hydroxypyridine , chloropyridine .


The molecule <smiles>C1(=C(C(C2=C(C=C(C=C2O1)O)O)=O)O[C@H]3[C@H](O)[C@H]([C@@H]([C@@H](CO)O3)O)O)C=4C=CC(O)=CC4</smiles> <smiles>C1(=C(C(C2=C(C=C(C=C2O1)O)O)=O)O[C@H]3[C@H](O)[C@H]([C@@H]([C@@H](CO)O3)O)O)C=4C=CC(O)=CC4</smiles> is A kaempferol O-glucoside in which a glucosyl residue is attached at position 3 of kaempferol via a beta-glycosidic linkage. It has the role of trypanocidal drug . It has the role of plant metabolite . It is a conjugate acid of kaempferol 3-O-beta-D-glucoside(1-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative , kaempferol O-glucoside .


The molecule <smiles>C1[C@@H](N=C(S1)C2=CNC3=CC=CC=C32)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (S)-dihydrocamalexic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-dihydrocamalexic acid. It is an enantiomer of a (R)-dihydrocamalexate.


The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of (S)-2-acetamido-6-oxopimelic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C=C(OC)C(=C3C2)C4=C(OC)C=C(O)C=5C4=CC=6CC(C)OC(C6C5O)=O)C[C@H](O)C</smiles> <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C=C(OC)C(=C3C2)C4=C(OC)C=C(O)C=5C4=CC=6CC(C)OC(C6C5O)=O)C[C@H](O)C</smiles> is Pigmentosin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC(=CC=C1CCC(=O)/C=C/C=C/C2=CC=C(C=C2)O)O</smiles> is a diarylheptanoid that is 4E-6E-dien-3-one substituted by 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and an enone.


The molecule <smiles>CCCC(=O)SCC[N+](C)(C)C</smiles> <smiles>CCCC(=O)SCC[N+](C)(C)C</smiles> is A quaternary ammonium ion obtained by the formal condensation of the carboxy group of butyric acid with the thiol group of thiocholine. It is used as a reagent for determination of butyrylcholinesterase activity. It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>C(O)(=O)CCCCCCC[C@H]1C(=C(/C=C\CCCCC)[H])O1</smiles> <smiles>C(O)(=O)CCCCCCC[C@H]1C(=C(/C=C\CCCCC)[H])O1</smiles> is an epoxy fatty acid that is oxirane substituted by a (2Z)-oct-2-en-1-ylidene group and a 7-carboxyheptyl group at positions 2 and 3, respectively. Its functional parent is linoleic acid . It is a conjugate acid of (9S),10-epoxy-(10,12Z)-octadecadienoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid , epoxy fatty acid .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(O)=O</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CCC(O)=O</smiles> is A methyl-branched fatty acid consisting of tridecanoic acid having methyl substituents at positions 4, 8 and 12. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as methyl-branched fatty acid .


The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O)O</smiles> is a C20 hydroxy polyunsaturated fatty acid having (5S)-, (6R)- and (15R)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=CC4(C3(O)C(=O)CC(C)C4)O[C@H]5O[C@@H]([C@H](O[C@H]6O[C@@H]([C@H](O)[C@@H](C6)O)C)[C@@H](C5)N(C)C)C)[C@@H]7O[C@@H]([C@@H](O)[C@@H](C7)O)C</smiles> <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=CC4(C3(O)C(=O)CC(C)C4)O[C@H]5O[C@@H]([C@H](O[C@H]6O[C@@H]([C@H](O)[C@@H](C6)O)C)[C@@H](C5)N(C)C)C)[C@@H]7O[C@@H]([C@@H](O)[C@@H](C7)O)C</smiles> is JBIR-91.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido group. Its functional parent is ampicillin .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC[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 a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R)-3-hydroxytetracosanoic acid [(R)-3-hydroxylignoceric acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R)-3-hydroxytetracosanoyl-CoA(4-).


The molecule <smiles>C1=C(NN=C1)CCN</smiles> is pyrazole in which a hydrogen adjacent to one of the nitrogen atoms is substituted by a 2-aminoethyl group. It is a histamine H2-receptor agonist used clinically to test gastric secretory function. It has a role as a histamine agonist, a diagnostic agent and a gastrointestinal drug. It is a member of pyrazoles and a primary amino compound.


The molecule <smiles>C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O</smiles> is the D-threo-diastereomer of isocitric acid. It is a conjugate acid of a D-threo-isocitrate(3-). It is an enantiomer of a L-threo-isocitric acid.


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=CC=N4</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=CC=N4</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>OC1=CC(=O)OC(\C=C\C2=CC=C(O)C(O)=C2)=C1</smiles> <smiles>OC1=CC(=O)OC(\C=C\C2=CC=C(O)C(O)=C2)=C1</smiles> is fungal metabolite first found in basidiomycete Inonotus hispidus (formerly Polyporus hispidus). It has the role of antioxidant . It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It has the role of fungal metabolite . It is a conjugate acid of hispidin(1-) . It is also related to or classified as catechols  . It is also related to or classified as 2-pyranones .


The molecule <smiles>C(C(CO/C=C/[C@@H](C(=O)[O-])[NH3+])[NH3+])O</smiles> is if you can find information about the stereoconfiguration of the second amino group, you are very welcome to add it.


The molecule <smiles>CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCNCC3</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an angiogenesis inhibitor. It is a piperidinecarboxamide, a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide and a secondary carboxamide.


The molecule <smiles>COC(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)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>COC(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)CC\C=C(/C)CCC=C(C)C</smiles> is the cartenoid ether that is the methyl ether of (3E,13cis)-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-caroten-1-ol. It is also related to or classified as carotenoid ether .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC(=C3)C#N)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=CC(=C3)C#N)[C@@H](C)CO)C</smiles> is 3-[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-octadecanoylglycine. The major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-octadecanoylglycine.


The molecule <smiles>CCCCCCCC[C@@H]1OC(=O)C(=C)[C@H]1C(O)=O</smiles> <smiles>CCCCCCCC[C@@H]1OC(=O)C(=C)[C@H]1C(O)=O</smiles> is A 4-methylidene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid that has 2S,3R-configuration. It is also related to or classified as 4-methylidene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid  .


The molecule <smiles>[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C</smiles> is A 3beta-hydroxy-Delta(5)-steroid that is 3beta-hydroxyandrost-5-ene carrying an additional hydroxy group at position 17beta. It has the role of androgen . It has the role of radiation protective agent . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 17beta-hydroxy steroid  .


The molecule <smiles>CC1=C(C(=C(C=C1)CCCCC(=O)O)OC)OC</smiles> is a monocarboxylic acid consisting of valeric acid having a 2,3-dimethoxy-4-methylphenyl group attached to C-5. It derives from a valeric acid. It is a conjugate acid of a 5-(2,3-dimethoxy-4-methylphenyl)pentanoate.


The molecule <smiles>C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8S,9R,10R)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(C[C@H](C(=O)O)N)CN=C(N)N</smiles> is a D-alpha-amino acid that is the D-isomer of arginine. It has a role as an EC 4.1.1.19 (arginine decarboxylase) inhibitor and a mouse metabolite. It is a D-alpha-amino acid and an arginine. It is a conjugate base of a D-argininium(1+). It is a conjugate acid of a D-argininate. It is an enantiomer of a L-arginine.


The molecule <smiles>CC(=C)[C@@H]1CC[C@@](OC(=O)C1)(C)O</smiles> is a (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has S configuration at position 7. It derives from a (1S,4R)-1-hydroxylimonen-2-one. It is an enantiomer of a (4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one.


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=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=CC(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CO1)C</smiles> is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and a secondary alcohol.


The molecule <smiles>C1[C@@]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)(CO)O</smiles> is dianion of UDP-D-apiose arising from deprotonation of both OH groups of the diphosphate. It is a conjugate base of an UDP-D-apiose.


The molecule <smiles>C1CN[C@@H](C1)c1cccnc1</smiles> <smiles>C1CN[C@@H](C1)c1cccnc1</smiles> is A pyridine alkaloid that is nicotine lacking the methyl group on the pyrrolidine nitrogen. It has the role of phytogenic insecticide . It has the role of metabolite . It has the role of nicotinic acetylcholine receptor agonist . It is also related to or classified as pyridine alkaloid , pyrrolidine alkaloid .


The molecule <smiles>C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CN)NC(=O)C2=C(C(=CC=C2)O)O</smiles> is a member of the class of benzamides obtained by formal condensation of the 1- and 6-amino groups of hexane-1,2,6-triamine with the carboxy groups from two molecules of 2,3-dihydroxybenzoic acid followed by reduction of the amide carbonyl at position 5 to a hydroxy group. It has a role as a siderophore and a bacterial metabolite. It is a member of catechols and a member of benzamides. It derives from a 2,3-dihydroxybenzoic acid.


The molecule <smiles>O=C1O[C@H](O)C2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CC[C@H]4O)C)C)=O</smiles> <smiles>O=C1O[C@H](O)C2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CC[C@H]4O)C)C)=O</smiles> is Oidiolactone K. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1C2(CN1C(=O)CC3=CC=CC=N3)[C@@H]([C@H](N2C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1C(=O)CC3=CC=CC=N3)[C@@H]([C@H](N2C(=O)C4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is 1-[(2S,3R)-2-(hydroxymethyl)-1-[oxo(3-pyridinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-).


The molecule <smiles>OS(O)(=O)=O.CC1=CC(N)=CC=C1N</smiles> <smiles>OS(O)(=O)=O.CC1=CC(N)=CC=C1N</smiles> is an organic sulfate salt obtained by combining 2,5-diaminotoluene with one molar equivalent of sulfuric acid; occurs as an intermediate during hair dye formulation. It has the role of allergen . Its functional parent is 2-methyl-1,4-phenylenediamine . It is also related to or classified as diamine  . It is also related to or classified as organic sulfate salt .


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCC2=CC=C(C=C2)C(F)(F)F)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-(4-trifluoromethyl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>[NH4+].[NH4+].[O-]S(=O)OOS([O-])=O</smiles> <smiles>[NH4+].[NH4+].[O-]S(=O)OOS([O-])=O</smiles> is an inorganic ammonium salt in which two of the terminal hydroxy groups of peroxydisulfuric acid are deprotonated and associated with ammonium ions as counter-cations. It has the role of allergen . It has the role of oxidising agent . It is also related to or classified as inorganic ammonium salt .


The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCC(=O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-oct-2-enedioic acid. It is a conjugate acid of a trans-2-octenedioyl-CoA(5-).


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,9R,10R)-12-[(2S)-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>N[C@@H](CC(=C)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CC(=C)C(O)=O)C(O)=O</smiles> is the L-enantiomer of 4-methyleneglutamic acid. It is a conjugate acid of 4-methylene-L-glutamate(1-) . It is also related to or classified as 4-methyleneglutamic acid  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3[nH]c(=O)[nH]c(=O)c3N(c2cc1C)S(O)(=O)=O</smiles> <smiles>Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3[nH]c(=O)[nH]c(=O)c3N(c2cc1C)S(O)(=O)=O</smiles> is A flavin adenine dinucleotide that is FADH2 bearing an N-sulfo substituent at position 5 of the flavin ring system.. Its functional parent is FADH2 . It is also related to or classified as flavin adenine dinucleotide , sulfamic acids .


The molecule <smiles>CC1=C(C(=C(C=C1)O)O)[N+](=O)[O-]</smiles> is a methylcatechol that is 4-methylcatechol in which the hydrogen at position 3 has been replaced by a nitro group. It is a methylcatechol and a nitrotoluene. It is a conjugate acid of a 4-methyl-3-nitrocatechol(1-).


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)CCC(C(C)C)O)O)C)O)C)OS(=O)(=O)O)O)O)O)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)OC)O)O</smiles> is a triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,24-tetrahydroxy-18,20-epoxylanost-9(11)-en-18-one. It is a heterocyclyl sulfate, a tetrasaccharide derivative and a triterpenoid saponin. It is a conjugate acid of a holothurin A4(1-). It derives from a hydride of a lanostane.


The molecule <smiles>C1=CC(=CC=C1CC(C(=O)[O-])[NH3+])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups as well as protonation of the amino group of O(4)-phosphotyrosine It is a conjugate base of an O(4)-phosphotyrosine.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(C(C/C=C\\CCCC(=O)[O-])O)O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid.


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)S(=O)(=O)C4=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)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is N-[[(3S,9R,10S)-16-(benzenesulfonamido)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C=C1Cl)O)Cl</smiles> is a dichlorophenol with the chloro substituents at positions 2 and 5. It has a role as a human xenobiotic metabolite.


The molecule <smiles>N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> <smiles>N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-arginine and L-phenylalanine residues. It exhibits vasorelaxant activity. It has the role of metabolite . It has the role of vasodilator agent . It is also related to or classified as dipeptide  .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)C)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)C)CO</smiles> is LSM-41841. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(=C/[N+](=O)[O-])\\C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by a nitro group. It derives from an acrylic acid. It is a conjugate acid of a 3-nitroacrylate.


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4</smiles> is 1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC</smiles> is a biflavonoid resulting from the formal oxidative dimerisation between position 8 of one molecule of 5,7-dihydroxy-4'-methoxyflavone and the 3' position of another. Found in the leaves of Ginkgo biloba, it is a potent inhibitor of matrix metalloproteinase 9 (MMP-9). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor, an antineoplastic agent and a plant metabolite. It is a biflavonoid and an aromatic ether. It derives from a 5,7-dihydroxy-4'-methoxyflavone.


The molecule <smiles>C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C</smiles> is a heteropentacyclic compound found in Euphorbia poissonii with molecular formula C36H38O8. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1). It has a role as a plant metabolite, a neurotoxin and a TRPV1 agonist. It is a diterpenoid, an ortho ester, an organic heteropentacyclic compound, an enone, a member of phenols, a carboxylic ester and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CC(=O)OCOC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CC=CC=C3)(C)C</smiles> is a penicillanic acid ester that is the acetoxymethyl ester of benzylpenicillin. It is a prodrug for benzylpenicillin. It has a role as an antibacterial drug and a prodrug. It is a penicillanic acid ester and a semisynthetic derivative. It derives from a benzylpenicillin.


The molecule <smiles>OCC(O)COC(=O)CS</smiles> <smiles>OCC(O)COC(=O)CS</smiles> is A thioglycolate ester resulting from esterification of thioglycolic acid with glycerol. As a component of developer solutions in permanent wave products, it is the second most frequent allergen in hairdressers and avoidance of acid permanent waves is mandatory. It has the role of allergen . It is also related to or classified as thioglycolate ester .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a lysophosphatidylcholine 18:0 in which the acyl group is specified as stearoyl (octadecanoyl) and is located at position 2. It has a role as a human metabolite. It derives from an octadecanoic acid.


The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC(=C(C=C3)O)Cl)C)[C@H](C)O)O)CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC4=CC=C(C=C4)O)NC(=O)[C@@H](CO)O</smiles> is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite. It is a macrocycle, an organochlorine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.


The molecule <smiles>C1=CC(=CC2=C1C=CN2)OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of 6-hydroxyindole sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 6-hydroxyindole sulfate.


The molecule <smiles>Oc1cc(O)cc(CCc2ccccc2)c1</smiles> <smiles>Oc1cc(O)cc(CCc2ccccc2)c1</smiles> is A member of the class of resorcinols carrying an additional 2-phenylethyl substituent at position 5. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of plant metabolite . It is also related to or classified as resorcinols , diphenylethane .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CNS(=O)(=O)C3=CC=CC=C3</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CNS(=O)(=O)C3=CC=CC=C3</smiles> is LSM-41846. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) arising from deprotonation of all five free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate).


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> is (2R,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C</smiles> is a cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine in which the carboxy group of the 2-phenylglycine moiety has undergone formal intramolecular condensation with the hydroxy group of the N-(3-hydroxypicolinoyl)-L-threonyl to give the corresponding 19-membered ring lactone. It is one of the two major components of the antibacterial drug virginiamycin, produced by Streptomyces virginiae, S. loidensis, S. mitakaensis, S. pristina-spiralis, S. ostreogriseus, and others. It has a role as an antibacterial drug and a bacterial metabolite. It is a cyclodepsipeptide and a macrolide antibiotic.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[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)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9S,10R)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C[NH3+])C[NH2+]CCC[NH3+]</smiles> is the ammonium ion resulting from deprotonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3. It is a conjugate acid of a bis(3-aminopropyl)amine.


The molecule <smiles>CCCCCCCCC/C=C\\CCCCC(=O)O</smiles> is a hexadecenoic acid in which the double bond is located at position 6 (the Z-geoisomer). A major component of human sebaceous lipids that is involved in skin self-sterilisation and atopic dermatitis amelioration. It has a role as an antibacterial agent, an antipsoriatic and a metabolite. It is a conjugate acid of a sapienate.


The molecule <smiles>CC1=CC[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)C)C)O</smiles> is a pentacyclic triterpenoid isolated from Kadsura philippinensis, and has been shown to exhibit anti-HBV activity. It has a role as a metabolite and an anti-HBV agent. It is a pentacyclic triterpenoid, a terpene lactone, a delta-lactone and a tertiary alcohol.


The molecule <smiles>C/C(=C\\CO)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol. It is an enantiomer of a (+)-copalol.


The molecule <smiles>C1CCCCC1C2=CC=C(C=C2)OCC(CN3CCN(CC3)C4=CC=CC=N4)O</smiles> <smiles>C1CCCCC1C2=CC=C(C=C2)OCC(CN3CCN(CC3)C4=CC=CC=N4)O</smiles> is an aromatic ether that consists of glycerol in which the hydrogen of the 1-hydroxy group is substituted by a 4-cyclohexylphenyl moiety and the 3-hydroxy function is substituted by a 4-(pyridin-2-yl)piperazin-1-yl group. It has the role of antiviral agent . Its functional parent is glycerol . It is also related to or classified as aromatic ether , aminopyridine , N-alkylpiperazine , N-arylpiperazine .


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-41848. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a cholestanoid that is 5alpha-cholest-7-ene substituted at position 3 by an oxo group. It is a 3-oxo Delta(7)-steroid and a cholestanoid.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of N-acetylneuraminic acid, D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (2->3) and (1->4) glycosidic bonds. It is also related to or classified as N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose  .


The molecule <smiles>ONC(=O)CCCCCCC(=O)Nc1ccccc1</smiles> <smiles>ONC(=O)CCCCCCC(=O)Nc1ccccc1</smiles> is A dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and  hydroxylamine. A histone deacetylase inhibitor, it is marketed under the name Zolinza for the treatment of cutaneous T cell lymphoma (CTCL). It has the role of antineoplastic agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of apoptosis inducer . Its functional parent is hydroxylamine . Its functional parent is aniline . Its functional parent is suberic acid . It is also related to or classified as hydroxamic acid , dicarboxylic acid diamide .


The molecule <smiles>C1C[C@H](N2[C@@H]1CC2=O)C(=O)O</smiles> is a carbapenam substituted at position 3 by a carboxy group (the 3S,5S-diastereomer). It is a conjugate acid of a (3S,5S)-carbapenam-3-carboxylate.


The molecule <smiles>CSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O</smiles> is an 5-S-methyl-5-thio-D-ribose that has the 1alpha-D-ribofuranose configuration. It is also related to or classified as S-methyl-5-thio-D-ribofuranose  .


The molecule <smiles>CC1=C(C(=CC=C1)C(=O)O)O</smiles> is a monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position. It has a role as a bacterial xenobiotic metabolite. It derives from a salicylic acid.


The molecule <smiles>COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A carotenoid ether that is the 3,4-dihydro derivative of the tetraterpenoid spheroidene. It has the role of bacterial metabolite . It is also related to or classified as carotenoid ether .


The molecule <smiles>CN(C[C@@H]1[C@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3)C(=O)C4CCC4</smiles> <smiles>CN(C[C@@H]1[C@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3)C(=O)C4CCC4</smiles> is N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylcyclobutanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CN2C=C(COC[C@@H](NC(=O)[C@@H]1CC3=CC=C(C=C3)Cl)C4=CC=CC=C4)N=N2</smiles> <smiles>C1CN2C=C(COC[C@@H](NC(=O)[C@@H]1CC3=CC=C(C=C3)Cl)C4=CC=CC=C4)N=N2</smiles> is (4R,7S)-4-[(4-chlorophenyl)methyl]-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1/C=C(\\[C@H](OC(=O)/C=C/CC/C=C/[C@@H]([C@H]1O)OC)[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C</smiles> is a 14-membered macrolide which is isolated from Streptomyces sp.MK929-43F1 and inhibits cell migration of human esophageal cancer EC17 cells and mouse melanona B16 cells. It has a role as a metabolite and an antineoplastic agent. It is an ether, a secondary alcohol, a member of piperidones and a macrolide antibiotic.


The molecule <smiles>CC(CCC(C(=O)O)N)N</smiles> is a non-proteinogenic alpha-amino acid. It derives from a hexanoic acid. It is a conjugate base of a 2,5-diammoniohexanoate.


The molecule <smiles>CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O</smiles> <smiles>CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O</smiles> is A pentapeptide comprising L-tyrosine, glycine, glycine, L-phenylalanine and L-methionine residues joined in sequence by peptide linkages. It is an endogenous opioid peptide with antitumor, analgesic, and immune-boosting properties. It has the role of analgesic . It has the role of antineoplastic agent . It has the role of mu-opioid receptor agonist . It has the role of delta-opioid receptor agonist . It has the role of human metabolite . Its functional parent is glycine . Its functional parent is L-methionine . Its functional parent is L-phenylalanine . Its functional parent is L-tyrosine . It is also related to or classified as pentapeptide .


The molecule <smiles>C1=CC(=CC=C1[C@H]([C@@H](CO)N)O)[N+](=O)[O-]</smiles> is a diol that is propane 1,3-diol bearing additional amino and 4-nitrophenyl substituents at positions 2 and 1 respectively. It is an amino alcohol, a diol and a C-nitro compound.


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)OC)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=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=C(C=C3)OC)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C([C@H]2[C@@H](C1=O)O2)=O)O</smiles> <smiles>CC1=C(C([C@H]2[C@@H](C1=O)O2)=O)O</smiles> is A 2-hydroxy-1,4-benzoquinone that is 5,6-epoxy. It is a natural product of Aspergillus terreus. It has an antibacterial activity explained by its inhibitory effect on bacterial enzymes MurA and GlmU. It is an inhibitor of Bruton's tyrosine kinase, and has an anti-tumoral activity against HeLa and EAC cells. It has the role of mycotoxin . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It has the role of EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor . It has the role of Aspergillus metabolite . It has the role of EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor . Its functional parent is 2-hydroxy-1,4-benzoquinone . It is a conjugate acid of terreate . It is also related to or classified as tertiary alpha-hydroxy ketone  .  It is also related to or classified as diketone  . It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as arene epoxide .


The molecule <smiles>CC1(C2CC1C(=C)C(=O)C2)C</smiles> is a bridged compound resulting from rearrangement of carvone. It has a role as a mouse metabolite. It is a bridged compound and a member of carvones.


The molecule <smiles>C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-41837. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)([C@H](C(=O)O)O)C(=O)O</smiles> is the (R)-enantiomer of 3,3-dimethylmalic acid. It derives from a succinic acid. It is a conjugate acid of a (R)-3,3-dimethylmalate(2-).


The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of NADP(+); major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen acceptor and a cofactor. It is a conjugate base of a NADP(+).


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-beta-D-glucosamine residue is beta. It has the role of epitope . It is also related to or classified as alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc  .


The molecule <smiles>CC1CCCCOC1=O</smiles> is a epsilon-lactone that is hexano-6-lactone substituted by a methyl group at position 3. It derives from a hexano-6-lactone. It derives from a hydride of an oxepane.


The molecule <smiles>C1=C(C=[N+](C=C1C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)C(=O)O</smiles> is an acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3,5-biscarboxylic acid mononucleotide with the phosphste group of AMP. It is an acyclic mixed acid anhydride, a pyridine nucleotide and an adenosine 5'-phosphate. It derives from an adenosine 5'-monophosphate and a pyridinium-3,5-biscarboxylic acid mononucleotide. It is a conjugate acid of a 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate(3-).


The molecule <smiles>CC/C(=C\\CC/C(=C/C(=O)O)/C)/CC[C@@H]1[C@](O1)(C)CC</smiles> is a member of the juvenile hormone family of compounds obtained by formal hydrolysis of the methyl ester group of juvenile hormone I. It is an epoxy fatty acid, a juvenile hormone, an olefinic fatty acid, a polyunsaturated fatty acid and a branched-chain fatty acid. It is a conjugate acid of a juvenile hormone I carboxylate.


The molecule <smiles>CCCCCCCC[C@H]1OC(=O)C(=C)[C@@H]1C(O)=O</smiles> <smiles>CCCCCCCC[C@H]1OC(=O)C(=C)[C@@H]1C(O)=O</smiles> is A 4-methylidene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid that has 2R,3S-configuration. It is also related to or classified as 4-methylidene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid  .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (+)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has a role as a radical scavenger, an anti-inflammatory agent and a plant metabolite. It is an alpha-L-rhamnoside, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a member of 4'-hydroxyflavanones. It derives from a (+)-taxifolin. It is an enantiomer of a neoastilbin.


The molecule <smiles>C1=CC(=C[N+](=C1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N</smiles> is a nicotinamide dinucleotide that is NADP(+) in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of an alpha-NADP(3-).


The molecule <smiles>CCCCCCCCCCCCCCC[C@H](C)C(=O)[O-]</smiles> is a 2-methyl fatty acid anion that is the conjugate base of (2S)-2-methyl-heptadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-methyl fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (2S)-2-methylheptadecanoic acid.


The molecule <smiles>CN(C)CC(=O)N1[C@H]([C@H](C12CN(C2)CC3=C(C=CC(=C3)F)F)C4=CC=CC=C4)CO</smiles> <smiles>CN(C)CC(=O)N1[C@H]([C@H](C12CN(C2)CC3=C(C=CC(=C3)F)F)C4=CC=CC=C4)CO</smiles> is 1-[(2R,3R)-6-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-(dimethylamino)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=CCSC[C@@H](C(=O)[O-])[NH3+])C</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-prenyl-L-cysteine; major species at pH 7.3. It is a L-alpha-amino acid zwitterion and a S-polyprenyl-L-cysteine zwitterion. It is a tautomer of a S-prenyl-L-cysteine.


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-41863. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> <smiles>C1CCC(=CC1)C2=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,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-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>COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)O)O</smiles> is a lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a 4-hydroxy-3-methoxybenzyl group at position 4. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a tetrol, a member of oxolanes and a member of guaiacols.


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5</smiles> is (6R,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)C1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of 4-acetylphenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-acetylphenyl hydrogen sulfate.


The molecule <smiles>C1CC(C1)CNC[C@@H]2[C@@H]([C@@H](N2CC3CC3)CO)C4=CC=CC=C4</smiles> <smiles>C1CC(C1)CNC[C@@H]2[C@@H]([C@@H](N2CC3CC3)CO)C4=CC=CC=C4</smiles> is [(2R,3S,4S)-4-[(cyclobutylmethylamino)methyl]-1-(cyclopropylmethyl)-3-phenyl-2-azetidinyl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I</smiles> is an organoiodine compound that is 3-amino-2,4,6-triiodobenzoic acid in which one of the amino hydrogens is substituted by a 6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl group. It is a water-soluble radiographic contrast media for cholecystography and intravenous cholangiography. It has a role as a radioopaque medium. It is an organoiodine compound, a member of benzoic acids and a secondary carboxamide. It is a conjugate acid of an adipiodone(2-).


The molecule <smiles>CNC(=O)[C@@H](C)[C@@H]1N([C@@H]2CC[C@H](O)[C@H](C)O2)C(=O)\C(=C(\O)/C=C/C(/C)=C/[C@@H](C)[C@H]2O[C@@]3(C)O[C@H](C=C[C@@]33CO3)[C@@H]2C)C1=O</smiles> <smiles>CNC(=O)[C@@H](C)[C@@H]1N([C@@H]2CC[C@H](O)[C@H](C)O2)C(=O)\C(=C(\O)/C=C/C(/C)=C/[C@@H](C)[C@H]2O[C@@]3(C)O[C@H](C=C[C@@]33CO3)[C@@H]2C)C1=O</smiles> is A monocarboxylic acid amide that is a broad-spectrum antibiotic produced by Streptomyces lydicus. It has the role of antimicrobial agent . It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor . It has the role of bacterial metabolite .  It is also related to or classified as N-glycosyl compound  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as enol  . It is also related to or classified as spiro-epoxide , organic heterobicyclic compound , bridged compound , pyrrolidinone , cyclic ketal .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COCC(COP(=O)([O-])[O-])OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is dianion of 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate; major species at pH 7.3. It is a conjugate base of a 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate.


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


The molecule <smiles>CCC(C)C(\O)=C1/C(=O)OC(C)C(C)C1=O</smiles> <smiles>CCC(C)C(\O)=C1/C(=O)OC(C)C(C)C1=O</smiles> is A pyrandione that is dihydro-2H-pyran-2,4(3H)-dione in which the hydrogens at positions 3, 5 and 6 are substituted by 1-hydroxy-2-methylbutylidene, methyl, and methyl groups, respectively. It is a natural product isolated from the fungus Fusarium fujikuroi. It has the role of fungal metabolite .  It is also related to or classified as delta-lactone  . It is also related to or classified as polyketide  . It is also related to or classified as enol  . It is also related to or classified as pyrandione , beta-diketone .


The molecule <smiles>C[C@@H](C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)F)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid substituted at position 2 by a 2-(4-chlorophenyl)-1,3-benzoxazol-5-yl group (the S-enantiomer). Although it was shown to be effective in treatment of rheumatoid arthritis and osteoarthritis, the clinical use of flunoxaprofen was discontinued due to possible hepatotoxic side-effects. It has a role as a non-steroidal anti-inflammatory drug, a hepatotoxic agent, a protein kinase C agonist and an antirheumatic drug. It is a monocarboxylic acid, a member of 1,3-benzoxazoles and an organofluorine compound. It derives from a propionic acid.


The molecule <smiles>OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O</smiles> <smiles>OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O</smiles> is A L-proline derivative that is L-proline substituted at position 5 by a carboxymethyl group. It has the role of metabolite . It is a conjugate acid of (5S)-5-(carboxymethyl)-L-proline(1-) . It is also related to or classified as dicarboxylic acid , L-proline derivative .


The molecule <smiles>CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N</smiles> is a 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor. It is a member of triazoles and a nitrile.


The molecule <smiles>N#CCCc1ccccc1</smiles> <smiles>N#CCCc1ccccc1</smiles> is A nitrile that is propionitrile in which one of the methyl hydrogens has been replaced by a phenyl group. Its functional parent is acetonitrile . It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is hexatriacontanoic acid having five double bonds located at positions 18, 21, 24, 27 and 30 (the 18Z,21Z,24Z,27Z,30Z-isomer). It is a hexatriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoate.


The molecule <smiles>C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of pyridine with a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyridines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.


The molecule <smiles>CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CN=CC=C3)O</smiles> <smiles>CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CN=CC=C3)O</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-41873. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)C4CCC4)C(=O)CN(C)C)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)C4CCC4)C(=O)CN(C)C)CO</smiles> is LSM-41867. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN(C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)N(C)C</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine in which the ring hydrogens at positions 3 and 7 have been replaced by dimethylamino groups. It has a role as a fluorochrome, a bacterial xenobiotic metabolite, a rat metabolite and a mouse metabolite. It is a member of phenothiazines, an aromatic amine and a tertiary amino compound.


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3OC(=O)CCCCCCCCC)O)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4O)OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)C)C)C</smiles> is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. Isolated from Ipomoea batatas, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a resin glycoside, a tetrasaccharide derivative, a cinnamate ester, a macrocyclic lactone, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.


The molecule <smiles>C[C@H]1CC[C@@H](C[C@H]1O)C(=C)C</smiles> is the (1R,2S,5S)-stereoisomer of dihydrocarveol. It has a role as a fungal xenobiotic metabolite. It is an enantiomer of a (+)-neodihydrocarveol.


The molecule <smiles>C1CC(C1)CNC[C@@H]2[C@H]([C@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> <smiles>C1CC(C1)CNC[C@@H]2[C@H]([C@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> is 1-[(2S,3R,4S)-2-[(cyclobutylmethylamino)methyl]-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN1CCC[C@@H]1C2=CN=CC=C2</smiles> is a 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has R-configuration. It is a conjugate base of a (R)-nicotinium(1+). It is an enantiomer of a (S)-nicotine.


The molecule <smiles>[NH2+]1C[C@@H]([C@@H]([C@H]1C(=O)[O-])CC(=O)[O-])C(=C)C</smiles> <smiles>[NH2+]1C[C@@H]([C@@H]([C@H]1C(=O)[O-])CC(=O)[O-])C(=C)C</smiles> is A dicarboxylate resulting from deprotonation of both carboxy groups of kainic acid, and protonation of its amine group. Major species at pH 7.3. It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H]7CCCN7C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC9=CNC=N9)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)N</smiles> is one of the primary forms of gastrin that is a 34-membered peptide consisting of Gln, Leu, Gly, Pro, Gln, Gly, Pro, Pro, His, Leu, Val, Ala, Asp, Pro, Ser, Lys, Lys, Gln, Gly, Pro, Trp, Leu, Glu, Glu, Glu, Glu, Glu, Ala, Tyr, Gly, Trp, Met, Asp and Phe residues joined in sequence.


The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8S,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1C(OP(=O)(O1)[O-])CO</smiles> is conjugate base of glycerol 1,2-cyclic phosphate; major species at pH 7.3. It is a conjugate base of a glycerol 1,2-cyclic phosphate.


The molecule <smiles>CC(C)NC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC</smiles> <smiles>CC(C)NC(=O)N1[C@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC</smiles> is (2R,3S,4R)-2-(hydroxymethyl)-4-[[(2-methoxy-1-oxoethyl)-propan-2-ylamino]methyl]-3-phenyl-N-propan-2-yl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=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)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-41885. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCC(C=C)O</smiles> is an alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1-C-2. It has a role as an insect attractant, a volatile oil component and a fungal metabolite. It is an alkenyl alcohol and a fatty alcohol. It derives from a hydride of an oct-1-ene.


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O</smiles> is A galloyl-beta-D-glucose compound having the galloyl groups in the 1-, 2- and 6-positions. Its functional parent is beta-D-glucose . Its functional parent is gallic acid . It is also related to or classified as galloyl beta-D-glucose , gallate ester .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O[C@@H]([C@H](C(=O)O)O)C(=O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of trans-coumaric acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It derives from a meso-tartaric acid and a trans-4-coumaric acid.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5CC5</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CO[C@H](CO)[C@@H]1[C@@H]([C@@H](C[C@@](O1)(C(=O)O)OCC=C)O)O</smiles> is the carbohydrate acid derivative that is the allyl glycoside of 7-O-methyl-Kdo. It is a carbohydrate acid derivative and a glycoside. It is a conjugate acid of an (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate.


The molecule <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)CC3=CC=CC=C3Cl)C4=CC=CC=C4)CO</smiles> <smiles>CCC(=O)N1[C@H]([C@H](C12CN(C2)CC3=CC=CC=C3Cl)C4=CC=CC=C4)CO</smiles> is 1-[(2R,3R)-6-[(2-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC2=C(C=C1O)C3=C(O2)C=C(C=C3)Cl</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a chloro group at position 7 and a hydroxy group at position 2. It is a member of dibenzofurans, a member of phenols and an organochlorine compound. It derives from a hydride of a dibenzofuran.


The molecule <smiles>CSCC[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N</smiles> is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-methionine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O</smiles> is a phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. It is a member of phenols, an ether, a secondary alcohol, a primary alcohol and a secondary amino compound. It derives from a phenylethanolamine.


The molecule <smiles>CC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> <smiles>CC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> is A L-glutamine derivative that is L-glutamine substituted by a 1-[(carboxymethyl)amino]-1-oxobutan-2-yl at the terminal amino nitrogen atom. It has the role of biomarker . It has the role of human metabolite . It is a conjugate acid of Ophthalmate . It is also related to or classified as L-glutamine derivative .


The molecule <smiles>C(CC(C(=O)O)N)C(CN)O</smiles> is a hydroxylysine that is lysine substituted by a hydroxy group at position 5. It is a conjugate base of a 5-hydroxylysinium. It is a conjugate acid of a 5-hydroxylysinate.


The molecule <smiles>C1CCC(CC1)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>C1CCC(CC1)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 (6S,7R,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-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>CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and pentadecanoyl respectively. It derives from an oleic acid and a pentadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@H]([C@@H]([C@H](C1=O)C/C=C\\CCCC(=O)O)/C=C/[C@H](CCC2=CC=CC=C2)O)O</smiles> is a prostanoid that is 18,19,20-trinor-prostaglandin E2 in which one of the terminal methyl hydrogens has been replaced by a phenyl group. It has a role as a human metabolite and a prostaglandin receptor agonist. It is a prostanoid, an alicyclic ketone, a beta-hydroxy ketone, a secondary alcohol, an oxo monocarboxylic acid, a hydroxy monocarboxylic acid and an olefinic compound.


The molecule <smiles>CCCSSCCC</smiles> <smiles>CCCSSCCC</smiles> is an organic disulfide where the alkyl groups specified are propyl. It is a component of the essential oils obtained from Allium. It has the role of plant metabolite . It is also related to or classified as organic disulfide  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA.


The molecule <smiles>C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)NC(=O)[O-]</smiles> is trianion of 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole arising from deprotonation of phosphate and carbamic acid functions. It is a conjugate base of a 5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole.


The molecule <smiles>CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 2, 3, 6 and 8, an isoprenyl group at position 1 and a 2-methylbut-3-en-2-yl group at position 5. It is isolated from the root barks of Cudrania tricuspidata and exhibits cytotoxicity towards human cancer cell lines. It has a role as a metabolite, an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an anti-inflammatory agent. It is a member of xanthones and a polyphenol.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5CC5</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC</smiles> is a piperidinecarboxylate ester that is methyl piperidine-4-carboxylate in which the hydrogen attached to the nitrogen is substituted by a 3-methoxy-3-oxopropyl group and the hydrogen at position 4 is substituted the nitrogen of N-propanoylaniline. It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic and a sedative. It is an anilide, a piperidinecarboxylate ester, a monocarboxylic acid amide and an alpha-amino acid ester.


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H](C[C@@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)OC)O)O)O</smiles> is an alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 3 and 4 of methylquinate with two molecules of trans-caffeic acid respectively. It has a role as a plant metabolite. It is an alkyl caffeate ester, a quinic acid and a methyl ester. It derives from a trans-caffeic acid and a (-)-quinic acid.


The molecule <smiles>COC1=CC=CC(=C1N)C2=CC(=O)C3=CC=CC=C3O2</smiles> is a member of the class of monomethoxyflavones that is 3'-methoxyflavone bearing an additional amino substituent at position 2' It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a monomethoxyflavone and an aromatic amine.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> is 1-[(3S,9S,10S)-9-[[benzenesulfonyl(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-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](O)[C@H](N1[C@H](O)CC[C@H](N)C1=O)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](N1[C@H](O)CC[C@H](N)C1=O)C(O)=O</smiles> is A piperidone that consists of 3-hydroxybutanoic acid substituted at position 2 by a 3-amino-6-hydroxy-2-oxopiperidin1-yl group. Its functional parent is butyric acid . It is also related to or classified as monocarboxylic acid , aminopiperidine , piperidones , hydroxypiperidine .


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


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]1O)O[C@H]1CCCCCC[C@H](CC)CCCNC(=O)[C@@H]1C</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]1O)O[C@H]1CCCCCC[C@H](CC)CCCNC(=O)[C@@H]1C</smiles> is A lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, a methyl group at position 3 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has the role of metabolite . It has the role of anthelminthic drug . Its functional parent is fluvirucin A1 . It is also related to or classified as lactam  .  It is also related to or classified as macrocycle  . It is also related to or classified as aminoglycoside .


The molecule <smiles>O1[C@@H](OC=2C=C([C@H]3OC=4C(C[C@H]3O)=C(O)C=C(O)C4)C=CC2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> <smiles>O1[C@@H](OC=2C=C([C@H]3OC=4C(C[C@H]3O)=C(O)C=C(O)C4)C=CC2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is epicatechin-3'-glucuronide. Its functional parent is (-)-epicatechin . It is also related to or classified as beta-D-glucosiduronic acid , flavonoids .


The molecule <smiles>CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4,4-difluorocyclohexanecarboxylic acid and the primary amino group of (1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylamine. An antiretroviral drug, it prevents the interaction of HIV-1 gp120 and chemokine receptor 5 (CCR5) necessary for CCR5-tropic HIV-1 to enter cells. It has a role as an antiviral drug, a chemokine receptor 5 antagonist and a HIV fusion inhibitor. It is an azabicycloalkane, an organofluorine compound, a member of triazoles and a monocarboxylic acid amide.


The molecule <smiles>[H][C@]1(C(=O)NCCCCNC(=O)c2ccccc2)[C@]([H])(c2ccccc2)[C@@]2(Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@H]2O)c1ccc(OC)cc1</smiles> <smiles>[H][C@]1(C(=O)NCCCCNC(=O)c2ccccc2)[C@]([H])(c2ccccc2)[C@@]2(Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@H]2O)c1ccc(OC)cc1</smiles> is A flavagline with a cyclopenta[bc]benzopyran skeleton isolated from the leaves of Aglaia forbesii. It exhibits antitubercular and antiviral activity. It has the role of antiviral agent . It has the role of metabolite . It has the role of antitubercular agent .  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 benzamides , bridged compound , methoxybenzenes , flavagline .


The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)O)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)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)OC[C@@H]5[C@@H]([C@@H]([C@H](C(O5)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a pentasaccharide derivative composed of a 4-O-methyl-beta-D-glucuronic acid (at the non-reducing end) and four beta-D-galactose units all joined via (1->6)-linkages.


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)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)C</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-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>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)C\C=C\C=C\CCCC)[C@@]2([H])C1(C)C</smiles> <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)C[C@]1(OC(=O)C\C=C\C=C\CCCC)[C@@]2([H])C1(C)C</smiles> is A phorbol ester that consists of 12-deoxyphorbol esterified at position 13 by deca-3,5-dienoic acid (the 3E,5E stereoisomer). It is obtained from the leaves and stems of Excoecaria agallocha and exhibits anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV agent . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as primary alcohol  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as phorbol ester .