PC-Compounds ::= { { id { id cid 60144081 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161 }, element { y, o, o, o, o, n, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, 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, 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, h, h, h, h, h }, charge { { aid 1, value 3 }, { aid 3, value -1 }, { aid 4, value -1 }, { aid 5, value -1 } } }, bonds { aid1 { 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 43, 44, 45, 45, 45, 45, 46, 46, 46, 47, 47, 48, 48, 49, 50, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 69, 70, 71, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 80, 81 }, aid2 { 47, 48, 49, 50, 51, 21, 49, 22, 50, 23, 51, 15, 30, 31, 82, 16, 32, 33, 83, 17, 34, 35, 84, 18, 36, 37, 85, 19, 38, 39, 86, 20, 40, 41, 87, 21, 24, 22, 25, 23, 26, 21, 27, 22, 28, 23, 29, 42, 88, 43, 89, 44, 90, 42, 91, 43, 92, 44, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 46, 47, 133, 134, 48, 135, 136, 137, 138, 139, 140, 52, 53, 54, 55, 61, 56, 62, 57, 63, 58, 64, 59, 65, 60, 66, 67, 73, 68, 74, 69, 75, 70, 141, 71, 142, 72, 143, 76, 144, 77, 145, 78, 146, 70, 147, 71, 148, 72, 149, 150, 151, 152, 79, 153, 80, 154, 81, 155, 79, 156, 80, 157, 81, 158, 159, 160, 161 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161 }, conformers { { x { { 52303, 10, -4 }, { 53178, 10, -4 }, { 58731, 10, -4 }, { 42455, 10, -4 }, { 55724, 10, -4 }, { 75007, 10, -4 }, { 45463, 10, -4 }, { 5873, 10, -3 }, { 88907, 10, -4 }, { 58319, 10, -4 }, { 4141, 10, -3 }, { 75007, 10, -4 }, { 22346, 10, -4 }, { 7739, 10, -3 }, { 92327, 10, -4 }, { 48471, 10, -4 }, { 50071, 10, -4 }, { 83667, 10, -4 }, { 32194, 10, -4 }, { 6739, 10, -3 }, { 83667, 10, -4 }, { 42043, 10, -4 }, { 58731, 10, -4 }, { 100988, 10, -4 }, { 45051, 10, -4 }, { 50071, 10, -4 }, { 92327, 10, -4 }, { 28774, 10, -4 }, { 6739, 10, -3 }, { 98304, 10, -4 }, { 79059, 10, -4 }, { 64746, 10, -4 }, { 61739, 10, -4 }, { 46411, 10, -4 }, { 3275, 10, -3 }, { 75007, 10, -4 }, { 66347, 10, -4 }, { 15918, 10, -4 }, { 18926, 10, -4 }, { 82391, 10, -4 }, { 82391, 10, -4 }, { 100988, 10, -4 }, { 35202, 10, -4 }, { 58731, 10, -4 }, { 58178, 10, -4 }, { 48178, 10, -4 }, { 61269, 10, -4 }, { 45088, 10, -4 }, { 6858, 10, -3 }, { 39035, 10, -4 }, { 52303, 10, -4 }, { 71999, 10, -4 }, { 29187, 10, -4 }, { 42455, 10, -4 }, { 80659, 10, -4 }, { 22759, 10, -4 }, { 39035, 10, -4 }, { 80659, 10, -4 }, { 12911, 10, -4 }, { 29187, 10, -4 }, { 63339, 10, -4 }, { 25766, 10, -4 }, { 36027, 10, -4 }, { 89599, 10, -4 }, { 26472, 10, -4 }, { 45852, 10, -4 }, { 71999, 10, -4 }, { 949, 10, -3 }, { 22759, 10, -4 }, { 63339, 10, -4 }, { 15918, 10, -4 }, { 26179, 10, -4 }, { 89599, 10, -4 }, { 6093, 10, -4 }, { 25474, 10, -4 }, { 9866, 10, -3 }, { 19838, 10, -4 }, { 42365, 10, -4 }, { 9866, 10, -3 }, { 958, 10, -3 }, { 32107, 10, -4 }, { 88367, 10, -4 }, { 64425, 10, -4 }, { 37026, 10, -4 }, { 80376, 10, -4 }, { 24467, 10, -4 }, { 74291, 10, -4 }, { 106357, 10, -4 }, { 49036, 10, -4 }, { 44701, 10, -4 }, { 92327, 10, -4 }, { 22669, 10, -4 }, { 7276, 10, -3 }, { 100425, 10, -4 }, { 10413, 10, -3 }, { 96184, 10, -4 }, { 80136, 10, -4 }, { 72953, 10, -4 }, { 77982, 10, -4 }, { 59996, 10, -4 }, { 68731, 10, -4 }, { 69496, 10, -4 }, { 67566, 10, -4 }, { 6386, 10, -3 }, { 55913, 10, -4 }, { 41042, 10, -4 }, { 49512, 10, -4 }, { 5178, 10, -3 }, { 3585, 10, -3 }, { 27381, 10, -4 }, { 2965, 10, -3 }, { 68807, 10, -4 }, { 75007, 10, -4 }, { 81207, 10, -4 }, { 69447, 10, -4 }, { 60978, 10, -4 }, { 63247, 10, -4 }, { 11169, 10, -4 }, { 11932, 10, -4 }, { 20667, 10, -4 }, { 24752, 10, -4 }, { 16806, 10, -4 }, { 131, 10, -2 }, { 8776, 10, -3 }, { 85491, 10, -4 }, { 77021, 10, -4 }, { 77022, 10, -4 }, { 85492, 10, -4 }, { 8776, 10, -3 }, { 106357, 10, -4 }, { 33082, 10, -4 }, { 58731, 10, -4 }, { 64243, 10, -4 }, { 5753, 10, -3 }, { 48827, 10, -4 }, { 42114, 10, -4 }, { 64369, 10, -4 }, { 66933, 10, -4 }, { 39424, 10, -4 }, { 41988, 10, -4 }, { 5797, 10, -3 }, { 29752, 10, -4 }, { 38148, 10, -4 }, { 89527, 10, -4 }, { 3259, 10, -3 }, { 51945, 10, -4 }, { 71999, 10, -4 }, { 3385, 10, -4 }, { 16653, 10, -4 }, { 5797, 10, -3 }, { 13798, 10, -4 }, { 22194, 10, -4 }, { 89527, 10, -4 }, { 0, 10, 0 }, { 19356, 10, -4 }, { 104017, 10, -4 }, { 21981, 10, -4 }, { 46369, 10, -4 }, { 104017, 10, -4 }, { 5577, 10, -4 }, { 29964, 10, -4 } }, y { { 52812, 10, -4 }, { 135611, 10, -4 }, { 4515, 10, -3 }, { 51075, 10, -4 }, { 62209, 10, -4 }, { 39227, 10, -4 }, { 34017, 10, -4 }, { 79266, 10, -4 }, { 48624, 10, -4 }, { 18696, 10, -4 }, { 89265, 10, -4 }, { 19227, 10, -4 }, { 2462, 10, -3 }, { 94267, 10, -4 }, { 39227, 10, -4 }, { 1696, 10, -3 }, { 94265, 10, -4 }, { 24227, 10, -4 }, { 22884, 10, -4 }, { 94266, 10, -4 }, { 34227, 10, -4 }, { 2462, 10, -3 }, { 89265, 10, -4 }, { 34227, 10, -4 }, { 7563, 10, -4 }, { 104265, 10, -4 }, { 19227, 10, -4 }, { 13487, 10, -4 }, { 104266, 10, -4 }, { 52044, 10, -4 }, { 5036, 10, -3 }, { 11036, 10, -4 }, { 28093, 10, -4 }, { 80606, 10, -4 }, { 94265, 10, -4 }, { 9227, 10, -4 }, { 24226, 10, -4 }, { 16961, 10, -4 }, { 34017, 10, -4 }, { 102928, 10, -4 }, { 85607, 10, -4 }, { 24227, 10, -4 }, { 5826, 10, -4 }, { 109265, 10, -4 }, { 150999, 10, -4 }, { 150999, 10, -4 }, { 141488, 10, -4 }, { 141488, 10, -4 }, { 46887, 10, -4 }, { 41678, 10, -4 }, { 71605, 10, -4 }, { 56284, 10, -4 }, { 39941, 10, -4 }, { 73342, 10, -4 }, { 61284, 10, -4 }, { 47602, 10, -4 }, { 82738, 10, -4 }, { 71284, 10, -4 }, { 45866, 10, -4 }, { 84475, 10, -4 }, { 61284, 10, -4 }, { 30544, 10, -4 }, { 65682, 10, -4 }, { 55938, 10, -4 }, { 57334, 10, -4 }, { 90614, 10, -4 }, { 76284, 10, -4 }, { 36468, 10, -4 }, { 76814, 10, -4 }, { 71284, 10, -4 }, { 28808, 10, -4 }, { 67418, 10, -4 }, { 76631, 10, -4 }, { 53741, 10, -4 }, { 94207, 10, -4 }, { 61076, 10, -4 }, { 65365, 10, -4 }, { 100429, 10, -4 }, { 71492, 10, -4 }, { 63556, 10, -4 }, { 102238, 10, -4 }, { 548, 10, -2 }, { 19772, 10, -4 }, { 84881, 10, -4 }, { 16127, 10, -4 }, { 18794, 10, -4 }, { 88897, 10, -4 }, { 37327, 10, -4 }, { 2813, 10, -4 }, { 107365, 10, -4 }, { 13027, 10, -4 }, { 1241, 10, -3 }, { 107365, 10, -4 }, { 46218, 10, -4 }, { 54164, 10, -4 }, { 5787, 10, -3 }, { 56466, 10, -4 }, { 51437, 10, -4 }, { 44254, 10, -4 }, { 7051, 10, -4 }, { 6286, 10, -4 }, { 15021, 10, -4 }, { 25972, 10, -4 }, { 33919, 10, -4 }, { 30214, 10, -4 }, { 77505, 10, -4 }, { 75237, 10, -4 }, { 83706, 10, -4 }, { 99635, 10, -4 }, { 97365, 10, -4 }, { 88896, 10, -4 }, { 9227, 10, -4 }, { 3027, 10, -4 }, { 9227, 10, -4 }, { 29596, 10, -4 }, { 27326, 10, -4 }, { 18857, 10, -4 }, { 20946, 10, -4 }, { 12212, 10, -4 }, { 12975, 10, -4 }, { 36138, 10, -4 }, { 39843, 10, -4 }, { 31897, 10, -4 }, { 99828, 10, -4 }, { 108297, 10, -4 }, { 106028, 10, -4 }, { 82506, 10, -4 }, { 80238, 10, -4 }, { 88707, 10, -4 }, { 21127, 10, -4 }, { 0, 10, 0 }, { 115465, 10, -4 }, { 152288, 10, -4 }, { 157165, 10, -4 }, { 157165, 10, -4 }, { 152288, 10, -4 }, { 136119, 10, -4 }, { 14401, 10, -3 }, { 14401, 10, -3 }, { 136119, 10, -4 }, { 58184, 10, -4 }, { 25795, 10, -4 }, { 59856, 10, -4 }, { 49738, 10, -4 }, { 5834, 10, -3 }, { 89466, 10, -4 }, { 82484, 10, -4 }, { 35392, 10, -4 }, { 77891, 10, -4 }, { 74384, 10, -4 }, { 22982, 10, -4 }, { 62669, 10, -4 }, { 8283, 10, -3 }, { 52594, 10, -4 }, { 95213, 10, -4 }, { 57955, 10, -4 }, { 71183, 10, -4 }, { 105163, 10, -4 }, { 74613, 10, -4 }, { 6829, 10, -3 }, { 108056, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 24, 25, 26, 27, 28, 29, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 73, 74, 75, 76, 77, 78 }, aid2 { 21, 24, 22, 25, 23, 26, 21, 27, 22, 28, 23, 29, 42, 43, 44, 42, 43, 44, 55, 61, 56, 62, 57, 63, 58, 64, 59, 65, 60, 66, 67, 73, 68, 74, 69, 75, 70, 71, 72, 76, 77, 78, 70, 71, 72, 79, 80, 81, 79, 80, 81 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 462, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { 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 12 }, { 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 '00000371F07F38000000000002000000000000000001200000003060 C1830000000000C15400001E00000000000D08A1980232C0C2000400A002246244008200002000 00088800204C980826A280919182300064C00108C80790C0E00E80000200001200000000040000 240000000000000000'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-(2,6-diisopropylphenyl)naphthalene-1-carboximidate;tetra hydrofuran;yttrium(3+)" }, { 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-[2,6-di(propan-2-yl)phenyl]-1-naphthalenecarboximidate;o xolane;yttrium(3+)" }, { 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-[2,6-di(propan-2-yl)phenyl]naphthalene-1-carboxim idate;oxolane;yttrium(3+)" }, { 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-[2,6-di(propan-2-yl)phenyl]naphthalene-1-carboximidate;o xolane;yttrium(3+)" }, { 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-[2,6-di(propan-2-yl)phenyl]naphthalene-1-carboximidate;o xolane;yttrium(3+)" }, { 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-(2,6-diisopropylphenyl)naphthalene-1-carboximidate;tetra hydrofuran;yttrium(3+)" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/3C23H25NO.C4H8O.Y/c3*1-15(2)18-12-8-13-19(16(3)4) 22(18)24-23(25)21-14-7-10-17-9-5-6-11-20(17)21;1-2-4-5-3-1;/h3*5-16H,1-4H3,(H, 24,25);1-4H2;/q;;;;+3/p-3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YLAOJZBVWMYRLA-UHFFFAOYSA-K" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1151.520721" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C73H80N3O4Y" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1152.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=C(C(=CC=C1)C(C)C)N=C(C2=CC=CC3=CC=CC=C32)[O-].CC(C )C1=C(C(=CC=C1)C(C)C)N=C(C2=CC=CC3=CC=CC=C32)[O-].CC(C)C1=C(C(=CC=C1)C(C)C)N=C (C2=CC=CC3=CC=CC=C32)[O-].C1CCOC1.[Y+3]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=C(C(=CC=C1)C(C)C)N=C(C2=CC=CC3=CC=CC=C32)[O-].CC(C )C1=C(C(=CC=C1)C(C)C)N=C(C2=CC=CC3=CC=CC=C32)[O-].CC(C)C1=C(C(=CC=C1)C(C)C)N=C (C2=CC=CC3=CC=CC=C32)[O-].C1CCOC1.[Y+3]" }, { 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 { 116, 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 "1151.520721" } }, count { heavy-atom 81, 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 5, tautomers -1 } } }