PC-Compounds ::= { { id { id cid 1317857 }, 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 }, element { s, o, o, 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, 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, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 2, 3, 8, 11, 16, 19, 21, 27, 24, 28, 22, 10, 30, 20, 22, 43, 12, 13, 29, 14, 15, 31, 32, 33, 34, 35, 36, 17, 37, 18, 38, 17, 18, 39, 40, 22, 41, 42, 21, 23, 25, 24, 44, 26, 26, 45, 46, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 63301, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 66592, 10, -4 }, { 57932, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 } }, y { { 375, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { -25, 10, -2 }, { -325, 10, -2 }, { -525, 10, -2 }, { -225, 10, -2 }, { 475, 10, -2 }, { -225, 10, -2 }, { 525, 10, -2 }, { 275, 10, -2 }, { 625, 10, -2 }, { 475, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { -325, 10, -2 }, { -375, 10, -2 }, { -175, 10, -2 }, { -375, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { -525, 10, -2 }, { -375, 10, -2 }, { -625, 10, -2 }, { 556, 10, -2 }, { 506, 10, -2 }, { 625, 10, -2 }, { 687, 10, -2 }, { 625, 10, -2 }, { 42131, 10, -4 }, { 444, 10, -2 }, { 52869, 10, -4 }, { 256, 10, -2 }, { 256, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { -194, 10, -2 }, { -344, 10, -2 }, { -506, 10, -2 }, { -587, 10, -2 }, { -32131, 10, -4 }, { -406, 10, -2 }, { -42869, 10, -4 }, { -625, 10, -2 }, { -687, 10, -2 }, { -625, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 14, 15, 16, 16, 20, 20, 21, 23, 24, 25 }, aid2 { 14, 15, 17, 18, 17, 18, 21, 23, 25, 24, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 584, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B38004000000000000000000000000000000000003060 00000000000000014000001E0410400000082CE1D00632C782C00402880025525072C208102122 00088898476C880E2622C4B19F873828E6D419D8E807D050030001800002000010000300000400 002000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2,5-dimethoxyphenyl)-2-[4-(isopropylsulfamoyl)phenoxy]a cetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2,5-dimethoxyphenyl)-2-[4-(propan-2-ylsulfamoyl)phenoxy ]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2,5-dimethoxyphenyl)-2-[4-(propan-2-ylsulfamoyl) phenoxy]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2,5-dimethoxyphenyl)-2-[4-(propan-2-ylsulfamoyl)phenoxy ]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2,5-dimethoxyphenyl)-2-[4-(propan-2-ylsulfamoyl)phenoxy ]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2,5-dimethoxyphenyl)-2-[4-(isopropylsulfamoyl)phenoxy]a cetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H24N2O6S/c1-13(2)21-28(23,24)16-8-5-14(6-9-16) 27-12-19(22)20-17-11-15(25-3)7-10-18(17)26-4/h5-11,13,21H,12H2,1-4H3,(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MROSXKHQWNCKOZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.13550766" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H24N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)NS(=O)(=O)C1=CC=C(C=C1)OCC(=O)NC2=C(C=CC(=C2)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)NS(=O)(=O)C1=CC=C(C=C1)OCC(=O)NC2=C(C=CC(=C2)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.13550766" } }, count { heavy-atom 28, 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 } } }