PC-Compounds ::= { { id { id cid 58988108 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { s, f, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31 }, aid2 { 5, 6, 8, 24, 32, 16, 20, 19, 19, 21, 45, 56, 57, 10, 11, 12, 13, 14, 15, 33, 34, 35, 36, 37, 38, 39, 40, 41, 16, 42, 18, 43, 17, 18, 19, 44, 22, 25, 23, 26, 27, 29, 24, 46, 28, 31, 47, 30, 48, 32, 49, 30, 50, 51, 52, 53, 54, 32, 55 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 63301, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 68301, 10, -4 }, { 58301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 81962, 10, -4 }, { 61962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 65762, 10, -4 }, { 71962, 10, -4 }, { 78162, 10, -4 }, { 81962, 10, -4 }, { 88162, 10, -4 }, { 81962, 10, -4 }, { 61962, 10, -4 }, { 55762, 10, -4 }, { 61962, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 66592, 10, -4 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 23291, 10, -4 }, { 80622, 10, -4 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 94651, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 49272, 10, -4 } }, y { { 369, 10, -2 }, { -281, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { 4556, 10, -3 }, { 2824, 10, -3 }, { 69, 10, -2 }, { 419, 10, -2 }, { -381, 10, -2 }, { -281, 10, -2 }, { -481, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -131, 10, -2 }, { -81, 10, -2 }, { -131, 10, -2 }, { 19, 10, -2 }, { -131, 10, -2 }, { 169, 10, -2 }, { -81, 10, -2 }, { 219, 10, -2 }, { 319, 10, -2 }, { -231, 10, -2 }, { 219, 10, -2 }, { -131, 10, -2 }, { 369, 10, -2 }, { 19, 10, -2 }, { 319, 10, -2 }, { -281, 10, -2 }, { -231, 10, -2 }, { -481, 10, -2 }, { -543, 10, -2 }, { -481, 10, -2 }, { -443, 10, -2 }, { -381, 10, -2 }, { -319, 10, -2 }, { -319, 10, -2 }, { -381, 10, -2 }, { -443, 10, -2 }, { -262, 10, -2 }, { -262, 10, -2 }, { -1, 10, 0 }, { 38, 10, -2 }, { 188, 10, -2 }, { -262, 10, -2 }, { 188, 10, -2 }, { -1, 10, 0 }, { 431, 10, -2 }, { 19, 10, -2 }, { 81, 10, -2 }, { 19, 10, -2 }, { 35, 10, -1 }, { -343, 10, -2 }, { 481, 10, -2 }, { 388, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 14, 15, 16, 17, 20, 20, 21, 21, 22, 23, 24, 25, 26, 27, 28, 31 }, aid2 { 14, 15, 16, 18, 17, 18, 22, 25, 23, 26, 27, 24, 28, 31, 30, 32, 30, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 748, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B39004000000000000000000000000000000000003060 C0000000000000015000001F04104000000E0C81D80832C782C00402880225525070C208102522 00088819066CC80C2636C4B59B86396CE6F411C8E98798C8F08FC0000100200800008000020040 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-tert-butyl-2-(4-fluoro-2-methyl-phenoxy)-N-(3-sulfamoylp henyl)benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-tert-butyl-2-(4-fluoro-2-methylphenoxy)-N-(3-sulfamoylph enyl)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-tert-butyl-2-(4-fluoro-2-methylphenoxy)-N- (3-sulfamoylphenyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-tert-butyl-2-(4-fluoro-2-methylphenoxy)-N-(3-sulfamoylph enyl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-tert-butyl-2-(4-fluoranyl-2-methyl-phenoxy)-N-(3-sulfamo ylphenyl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-tert-butyl-2-(4-fluoro-2-methyl-phenoxy)-N-(3-sulfamoylp henyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H25FN2O4S/c1-15-12-17(25)9-11-21(15)31-22-13-1 6(24(2,3)4)8-10-20(22)23(28)27-18-6-5-7-19(14-18)32(26,29)30/h5-14H,1-4H3,(H,2 7,28)(H2,26,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KORQMEIOFHZUQB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.15190662" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H25FN2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=CC(=C1)F)OC2=C(C=CC(=C2)C(C)(C)C)C(=O)NC3=CC(=CC=C 3)S(=O)(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=CC(=C1)F)OC2=C(C=CC(=C2)C(C)(C)C)C(=O)NC3=CC(=CC=C 3)S(=O)(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 107, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.15190662" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }