PC-Compounds ::= { { id { id cid 68984737 }, 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 }, element { f, f, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 32, 32, 32 }, aid2 { 31, 31, 13, 19, 11, 22, 15, 31, 24, 30, 23, 12, 23, 42, 11, 14, 11, 16, 17, 14, 33, 34, 15, 18, 22, 16, 35, 18, 36, 37, 20, 38, 39, 26, 40, 41, 23, 24, 25, 43, 27, 28, 44, 45, 46, 47, 29, 48, 29, 49, 50, 32, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 25626, 10, -4 }, { 34286, 10, -4 }, { 60267, 10, -4 }, { 68357, 10, -4 }, { 42947, 10, -4 }, { 35823, 10, -4 }, { 37634, 10, -4 }, { 53457, 10, -4 }, { 52177, 10, -4 }, { 60267, 10, -4 }, { 60267, 10, -4 }, { 49389, 10, -4 }, { 60267, 10, -4 }, { 55267, 10, -4 }, { 51607, 10, -4 }, { 51607, 10, -4 }, { 68927, 10, -4 }, { 68927, 10, -4 }, { 68927, 10, -4 }, { 68927, 10, -4 }, { 51646, 10, -4 }, { 65267, 10, -4 }, { 47579, 10, -4 }, { 45768, 10, -4 }, { 61591, 10, -4 }, { 77588, 10, -4 }, { 49836, 10, -4 }, { 65659, 10, -4 }, { 59781, 10, -4 }, { 29945, 10, -4 }, { 34286, 10, -4 }, { 2, 10, 0 }, { 44249, 10, -4 }, { 45082, 10, -4 }, { 46238, 10, -4 }, { 74297, 10, -4 }, { 74297, 10, -4 }, { 75033, 10, -4 }, { 71048, 10, -4 }, { 62822, 10, -4 }, { 66807, 10, -4 }, { 59623, 10, -4 }, { 68911, 10, -4 }, { 65236, 10, -4 }, { 74488, 10, -4 }, { 82957, 10, -4 }, { 80688, 10, -4 }, { 46191, 10, -4 }, { 71825, 10, -4 }, { 62303, 10, -4 }, { 35518, 10, -4 }, { 28236, 10, -4 }, { 39656, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 } }, y { { -34055, 10, -4 }, { -19055, 10, -4 }, { -44055, 10, -4 }, { 1823, 10, -4 }, { -34055, 10, -4 }, { 52829, 10, -4 }, { 35604, 10, -4 }, { 28559, 10, -4 }, { 1823, 10, -4 }, { -14055, 10, -4 }, { -4055, 10, -4 }, { 19423, 10, -4 }, { -34055, 10, -4 }, { 11333, 10, -4 }, { -29055, 10, -4 }, { -19055, 10, -4 }, { -19055, 10, -4 }, { -29055, 10, -4 }, { -49055, 10, -4 }, { -59055, 10, -4 }, { 45784, 10, -4 }, { 11333, 10, -4 }, { 36649, 10, -4 }, { 53874, 10, -4 }, { 4683, 10, -3 }, { -64055, 10, -4 }, { 6301, 10, -3 }, { 55965, 10, -4 }, { 64055, 10, -4 }, { 60919, 10, -4 }, { -29055, 10, -4 }, { 59874, 10, -4 }, { 2289, 10, -3 }, { 14963, 10, -4 }, { -15955, 10, -4 }, { -15955, 10, -4 }, { -32155, 10, -4 }, { -50132, 10, -4 }, { -43229, 10, -4 }, { -57979, 10, -4 }, { -64881, 10, -4 }, { 29207, 10, -4 }, { 16349, 10, -4 }, { 41814, 10, -4 }, { -69425, 10, -4 }, { -67155, 10, -4 }, { -58686, 10, -4 }, { 68026, 10, -4 }, { 56613, 10, -4 }, { 69719, 10, -4 }, { 63637, 10, -4 }, { 66879, 10, -4 }, { -25955, 10, -4 }, { 6604, 10, -3 }, { 59226, 10, -4 }, { 53708, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 9, 9, 10, 10, 13, 13, 14, 15, 17, 21, 21, 24, 25, 27, 28 }, aid2 { 11, 22, 11, 14, 16, 17, 15, 18, 22, 16, 18, 24, 25, 27, 28, 29, 29 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 571, 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 "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 11 }, { 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 "2021.05.07" }, value binary '00000371E07B39800000000000000000000000000001600000003060 0000000000000001D000001F00100000000C0CE19E16328692C81440A8032D72D4048288202F62 200888A1BFACD80F66BE84B53B9F396AE6E6119AA987FAFC3ECE20000100000840004000020000 108000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[2-[3-(difluoromethoxy)-4-propoxy-phenyl]oxazol-4-yl]me thyl]-2-ethoxy-benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[2-[3-(difluoromethoxy)-4-propoxyphenyl]-4-oxazolyl]met hyl]-2-ethoxybenzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[2-[3-(difluoromethoxy)-4-propoxyphenyl]-1,3-oxa zol-4-yl]methyl]-2-ethoxybenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[2-[3-(difluoromethoxy)-4-propoxyphenyl]-1,3-oxazol-4-y l]methyl]-2-ethoxybenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[2-[3-[bis(fluoranyl)methoxy]-4-propoxy-phenyl]-1,3-oxa zol-4-yl]methyl]-2-ethoxy-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[[2-[3-(difluoromethoxy)-4-propoxy-phenyl]oxazol-4-yl]me thyl]-2-ethoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H24F2N2O5/c1-3-11-30-19-10-9-15(12-20(19)32-23 (24)25)22-27-16(14-31-22)13-26-21(28)17-7-5-6-8-18(17)29-4-2/h5-10,12,14,23H,3 -4,11,13H2,1-2H3,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FLMQFJMFEDHUTJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.16532819" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24F2N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCOC1=C(C=C(C=C1)C2=NC(=CO2)CNC(=O)C3=CC=CC=C3OCC)OC(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCOC1=C(C=C(C=C1)C2=NC(=CO2)CNC(=O)C3=CC=CC=C3OCC)OC(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 828, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.16532819" } }, 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 } } }