PC-Compounds ::= { { id { id cid 16155152 }, 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, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173 }, element { o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30, 31, 32, 33, 34, 35, 35, 36, 37, 37, 38, 39, 40, 41, 41, 42, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 52, 53, 54, 55, 56, 57, 58, 58, 59, 60, 60, 60, 61, 61, 62, 62, 63, 63, 63, 64, 65, 66, 67, 68, 68, 69, 70, 71, 72, 73, 75, 75, 75, 76, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 89, 89, 90, 91, 92, 92, 93, 93, 94, 94, 95, 96, 96, 97, 98, 98, 99, 99, 100, 100, 101, 102, 103, 103, 104, 104, 105, 105, 106, 106, 107, 107, 108, 108, 109, 109, 110, 110, 111, 111, 112, 113, 114, 115, 115, 116, 116, 117, 117, 118, 118, 119, 120, 121, 121, 122, 122, 123, 123, 124, 124, 125, 125, 126 }, aid2 { 40, 39, 77, 90, 94, 149, 91, 97, 102, 110, 157, 101, 111, 10, 11, 13, 14, 9, 12, 15, 19, 12, 16, 20, 11, 21, 22, 27, 39, 30, 40, 17, 23, 18, 24, 17, 25, 18, 26, 18, 31, 35, 32, 36, 28, 37, 29, 38, 28, 33, 29, 34, 31, 33, 32, 34, 60, 127, 128, 41, 42, 63, 129, 130, 45, 46, 43, 44, 36, 47, 48, 38, 49, 50, 131, 132, 43, 53, 44, 54, 51, 52, 51, 55, 52, 56, 55, 57, 56, 57, 53, 58, 54, 59, 61, 62, 64, 65, 66, 67, 68, 59, 69, 70, 75, 133, 134, 64, 66, 65, 67, 76, 135, 136, 69, 70, 71, 72, 71, 72, 73, 74, 73, 74, 74, 78, 137, 138, 79, 139, 140, 84, 85, 80, 81, 82, 83, 82, 141, 83, 142, 143, 144, 86, 145, 87, 146, 88, 147, 88, 148, 89, 90, 91, 92, 93, 95, 150, 96, 151, 95, 98, 152, 97, 153, 99, 100, 101, 102, 103, 105, 106, 104, 107, 108, 109, 112, 154, 115, 155, 116, 156, 113, 158, 117, 159, 118, 160, 113, 114, 112, 114, 161, 162, 121, 119, 163, 119, 164, 120, 165, 120, 166, 167, 168, 122, 123, 124, 169, 125, 170, 126, 171, 126, 172, 173 }, order { double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 16, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 10, bottom 27, below 39, parity any, type tetrahedral } }, 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, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173 }, conformers { { x { { 46492, 10, -4 }, { 110492, 10, -4 }, { 163459, 10, -4 }, { 154679, 10, -4 }, { 172275, 10, -4 }, { 180962, 10, -4 }, { 84316, 10, -4 }, { 62068, 10, -4 }, { 70729, 10, -4 }, { 84758, 10, -4 }, { 93189, 10, -4 }, { 62066, 10, -4 }, { 70889, 10, -4 }, { 88328, 10, -4 }, { 62068, 10, -4 }, { 79389, 10, -4 }, { 70729, 10, -4 }, { 79389, 10, -4 }, { 52968, 10, -4 }, { 70889, 10, -4 }, { 77012, 10, -4 }, { 102306, 10, -4 }, { 61909, 10, -4 }, { 97389, 10, -4 }, { 52968, 10, -4 }, { 88328, 10, -4 }, { 103032, 10, -4 }, { 66858, 10, -4 }, { 104751, 10, -4 }, { 67975, 10, -4 }, { 471, 10, -2 }, { 8077, 10, -3 }, { 52888, 10, -4 }, { 97389, 10, -4 }, { 52888, 10, -4 }, { 61909, 10, -4 }, { 113455, 10, -4 }, { 112329, 10, -4 }, { 102061, 10, -4 }, { 56467, 10, -4 }, { 56906, 10, -4 }, { 110386, 10, -4 }, { 42754, 10, -4 }, { 102749, 10, -4 }, { 37953, 10, -4 }, { 82552, 10, -4 }, { 42579, 10, -4 }, { 64681, 10, -4 }, { 101761, 10, -4 }, { 118262, 10, -4 }, { 35156, 10, -4 }, { 99229, 10, -4 }, { 90088, 10, -4 }, { 117503, 10, -4 }, { 35945, 10, -4 }, { 74725, 10, -4 }, { 44894, 10, -4 }, { 129321, 10, -4 }, { 127077, 10, -4 }, { 110798, 10, -4 }, { 30892, 10, -4 }, { 77114, 10, -4 }, { 76676, 10, -4 }, { 37273, 10, -4 }, { 8398, 10, -3 }, { 27387, 10, -4 }, { 6709, 10, -3 }, { 47986, 10, -4 }, { 2, 10, 0 }, { 65085, 10, -4 }, { 27112, 10, -4 }, { 56651, 10, -4 }, { 36743, 10, -4 }, { 56546, 10, -4 }, { 115407, 10, -4 }, { 86961, 10, -4 }, { 119365, 10, -4 }, { 116219, 10, -4 }, { 974, 10, -2 }, { 11312, 10, -3 }, { 109672, 10, -4 }, { 106543, 10, -4 }, { 103396, 10, -4 }, { 119806, 10, -4 }, { 127796, 10, -4 }, { 128679, 10, -4 }, { 136669, 10, -4 }, { 13711, 10, -3 }, { 145983, 10, -4 }, { 154448, 10, -4 }, { 14626, 10, -3 }, { 15417, 10, -3 }, { 137893, 10, -4 }, { 169141, 10, -4 }, { 163742, 10, -4 }, { 14083, 10, -3 }, { 150743, 10, -4 }, { 178956, 10, -4 }, { 156463, 10, -4 }, { 184079, 10, -4 }, { 184676, 10, -4 }, { 166273, 10, -4 }, { 152135, 10, -4 }, { 194491, 10, -4 }, { 179204, 10, -4 }, { 194078, 10, -4 }, { 171677, 10, -4 }, { 142164, 10, -4 }, { 157778, 10, -4 }, { 181064, 10, -4 }, { 18906, 10, -3 }, { 197428, 10, -4 }, { 181249, 10, -4 }, { 189436, 10, -4 }, { 184327, 10, -4 }, { 199202, 10, -4 }, { 137836, 10, -4 }, { 15345, 10, -3 }, { 194326, 10, -4 }, { 143479, 10, -4 }, { 198272, 10, -4 }, { 198634, 10, -4 }, { 206745, 10, -4 }, { 20747, 10, -3 }, { 215581, 10, -4 }, { 215944, 10, -4 }, { 108673, 10, -4 }, { 99757, 10, -4 }, { 61893, 10, -4 }, { 72375, 10, -4 }, { 102335, 10, -4 }, { 59181, 10, -4 }, { 116989, 10, -4 }, { 105823, 10, -4 }, { 71458, 10, -4 }, { 79172, 10, -4 }, { 121289, 10, -4 }, { 109422, 10, -4 }, { 83331, 10, -4 }, { 87204, 10, -4 }, { 118604, 10, -4 }, { 104891, 10, -4 }, { 110587, 10, -4 }, { 98481, 10, -4 }, { 114579, 10, -4 }, { 127522, 10, -4 }, { 128953, 10, -4 }, { 141896, 10, -4 }, { 165278, 10, -4 }, { 149134, 10, -4 }, { 132041, 10, -4 }, { 165883, 10, -4 }, { 13703, 10, -3 }, { 198212, 10, -4 }, { 173004, 10, -4 }, { 197101, 10, -4 }, { 170663, 10, -4 }, { 169535, 10, -4 }, { 138665, 10, -4 }, { 16396, 10, -3 }, { 203279, 10, -4 }, { 186269, 10, -4 }, { 181304, 10, -4 }, { 205401, 10, -4 }, { 131653, 10, -4 }, { 156949, 10, -4 }, { 197503, 10, -4 }, { 140795, 10, -4 }, { 193381, 10, -4 }, { 206521, 10, -4 }, { 207695, 10, -4 }, { 220835, 10, -4 }, { 221422, 10, -4 } }, y { { -2736, 10, -3 }, { 3351, 10, -4 }, { 19574, 10, -4 }, { 37644, 10, -4 }, { 48304, 10, -4 }, { 2993, 10, -3 }, { -497, 10, -4 }, { -24936, 10, -4 }, { -29936, 10, -4 }, { 9493, 10, -4 }, { 4116, 10, -4 }, { -3494, 10, -3 }, { 479, 10, -4 }, { -9589, 10, -4 }, { -14936, 10, -4 }, { -24936, 10, -4 }, { -9936, 10, -4 }, { -14936, 10, -4 }, { -30004, 10, -4 }, { -40351, 10, -4 }, { 16601, 10, -4 }, { 2909, 10, -4 }, { 5757, 10, -4 }, { -14728, 10, -4 }, { -9868, 10, -4 }, { -30283, 10, -4 }, { 308, 10, -4 }, { 14803, 10, -4 }, { -7276, 10, -4 }, { -43686, 10, -4 }, { -17888, 10, -4 }, { -41423, 10, -4 }, { 548, 10, -4 }, { -25144, 10, -4 }, { -4042, 10, -3 }, { -45629, 10, -4 }, { 18748, 10, -4 }, { -12, 10, -3 }, { 8728, 10, -4 }, { -26655, 10, -4 }, { 17875, 10, -4 }, { -26871, 10, -4 }, { 3198, 10, -4 }, { -33954, 10, -4 }, { -22649, 10, -4 }, { -51745, 10, -4 }, { -40658, 10, -4 }, { -5573, 10, -3 }, { 18372, 10, -4 }, { -8748, 10, -4 }, { -4012, 10, -4 }, { -43646, 10, -4 }, { 17589, 10, -4 }, { -19191, 10, -4 }, { -32763, 10, -4 }, { -58706, 10, -4 }, { -50812, 10, -4 }, { 7353, 10, -4 }, { -2954, 10, -4 }, { -684, 10, -3 }, { -13371, 10, -4 }, { -69134, 10, -4 }, { -4966, 10, -3 }, { 15635, 10, -4 }, { -6068, 10, -3 }, { -38234, 10, -4 }, { -65871, 10, -4 }, { -60816, 10, -4 }, { -29907, 10, -4 }, { -83002, 10, -4 }, { -48387, 10, -4 }, { -66695, 10, -4 }, { -54832, 10, -4 }, { -77084, 10, -4 }, { -16335, 10, -4 }, { -52033, 10, -4 }, { 7964, 10, -4 }, { -26858, 10, -4 }, { -50475, 10, -4 }, { -36948, 10, -4 }, { -3451, 10, -3 }, { -45202, 10, -4 }, { -42385, 10, -4 }, { 17954, 10, -4 }, { 2586, 10, -4 }, { 22567, 10, -4 }, { 7199, 10, -4 }, { 17189, 10, -4 }, { 21802, 10, -4 }, { 16403, 10, -4 }, { 31839, 10, -4 }, { 6366, 10, -4 }, { 37559, 10, -4 }, { 11894, 10, -4 }, { 3429, 10, -4 }, { 4713, 10, -3 }, { 47591, 10, -4 }, { 12035, 10, -4 }, { 55958, 10, -4 }, { 3447, 10, -4 }, { 20402, 10, -4 }, { 56082, 10, -4 }, { 64973, 10, -4 }, { 20543, 10, -4 }, { -5284, 10, -4 }, { 359, 10, -3 }, { 64564, 10, -4 }, { 65732, 10, -4 }, { 73228, 10, -4 }, { 51894, 10, -4 }, { 35834, 10, -4 }, { 30114, 10, -4 }, { 61627, 10, -4 }, { 46191, 10, -4 }, { -13872, 10, -4 }, { -4998, 10, -4 }, { 74747, 10, -4 }, { 82243, 10, -4 }, { -13729, 10, -4 }, { 83002, 10, -4 }, { 50873, 10, -4 }, { 60867, 10, -4 }, { 45563, 10, -4 }, { 6555, 10, -3 }, { 50246, 10, -4 }, { 60239, 10, -4 }, { 2882, 10, -4 }, { -4957, 10, -4 }, { -44891, 10, -4 }, { -39318, 10, -4 }, { 14922, 10, -4 }, { -2108, 10, -3 }, { -651, 10, -3 }, { -1054, 10, -3 }, { -53008, 10, -4 }, { -43984, 10, -4 }, { -18295, 10, -4 }, { -17956, 10, -4 }, { -57059, 10, -4 }, { -45837, 10, -4 }, { -39841, 10, -4 }, { -30562, 10, -4 }, { -49902, 10, -4 }, { -38607, 10, -4 }, { 21288, 10, -4 }, { -3608, 10, -4 }, { 28761, 10, -4 }, { 3865, 10, -4 }, { 25502, 10, -4 }, { 275, 10, -3 }, { 3551, 10, -3 }, { -239, 10, -3 }, { 52029, 10, -4 }, { 15583, 10, -4 }, { -5373, 10, -4 }, { 9003, 10, -4 }, { 42317, 10, -4 }, { 70382, 10, -4 }, { 60614, 10, -4 }, { 72758, 10, -4 }, { 32162, 10, -4 }, { 65265, 10, -4 }, { -19285, 10, -4 }, { -4909, 10, -4 }, { 75218, 10, -4 }, { 87362, 10, -4 }, { -19053, 10, -4 }, { 88592, 10, -4 }, { 64159, 10, -4 }, { 39367, 10, -4 }, { 71746, 10, -4 }, { 46953, 10, -4 }, { 63143, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, 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, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 6, 8, 9, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29, 31, 32, 33, 34, 35, 35, 36, 37, 37, 38, 41, 41, 42, 42, 43, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 52, 53, 54, 55, 56, 57, 58, 58, 59, 61, 61, 62, 62, 64, 65, 66, 67, 68, 68, 69, 70, 71, 72, 73, 77, 77, 78, 78, 79, 79, 80, 81, 84, 85, 86, 87, 89, 89, 90, 92, 94, 94, 97, 98, 99, 100, 100, 102, 103, 103, 105, 106, 107, 108, 109, 110, 110, 111, 115, 116, 117, 118, 121, 121, 122, 123, 124, 125 }, aid2 { 90, 94, 91, 97, 102, 110, 101, 111, 19, 20, 39, 17, 23, 18, 24, 17, 25, 18, 26, 18, 31, 35, 32, 36, 28, 37, 29, 38, 28, 33, 29, 34, 31, 33, 32, 34, 41, 42, 45, 46, 43, 44, 36, 47, 48, 38, 49, 50, 43, 53, 44, 54, 51, 52, 51, 55, 52, 56, 55, 57, 56, 57, 53, 58, 54, 59, 61, 62, 64, 65, 66, 67, 68, 59, 69, 70, 64, 66, 65, 67, 69, 70, 71, 72, 71, 72, 73, 74, 73, 74, 74, 84, 85, 80, 81, 82, 83, 82, 83, 86, 87, 88, 88, 90, 91, 92, 95, 95, 98, 99, 101, 102, 105, 106, 107, 108, 109, 115, 116, 113, 117, 118, 113, 114, 114, 119, 119, 120, 120, 122, 123, 124, 125, 126, 126 } } } } } }, 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 { 616, 10, 1 } }, { 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 4 }, { 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 2 }, { 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 7 }, { 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 '00000371F07FA0000000000000000000000018300001E3C78F103060 C183060800000001FE00001E00100000000E08E19E0630C0F2C99000A8033C73C4008280202102 200899213064980820F2C0D1D1842408609000C8C8071888C08FC8000200001000009000040000 200001000008000000'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 "5-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phen yl]iminomethyl]pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30. 010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.0 23,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.04 9,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15 ,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51, 54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde" }, { 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 "5-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phen yl]iminomethyl]-65-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09 ,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021, 53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,6 4.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,1 3,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49 ,51,54,57(62),59,69(73),70-hentriacontaenecarboxaldehyde" }, { 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 "5-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phen yl]iminomethyl]pentatriacontacyclo[67.2.2.16,33.05,40.0< SUP>6,40.07,32.08,42.09,30.010,43< /SUP>.011,60.012,29.013,59.014,18. 015,28.016,25.017,22.019,58.0 20,56.021,53.023,52.024,35.026,34< /SUP>.027,31.036,51.038,50.039,47. 041,46.044,61.045,63.048,64.0 49,54.055,64.057,62.063,65.037,74< /SUP>]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22 ,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hent riacontaene-65-carbaldehyde" }, { 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 "5-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phen yl]iminomethyl]pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30. 010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.0 23,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.04 9,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15 ,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51, 54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde" }, { 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 "5-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phen yl]iminomethyl]pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30. 010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.0 23,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.04 9,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15 ,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51, 54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde" }, { 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 "5-[[4-(10,15,20-triphenyl-21,23-dihydroporphin-5-yl)phenyl ]iminomethyl]pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.01 0,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023 ,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049, 54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,1 7,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54 ,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C120H47N5O/c126-39-116-37-11-13-41-22-20-40(21-23 -41)12-10-36-115(38-121-46-26-24-45(25-27-46)58-53-34-32-51(124-53)56(43-16-6- 2-7-17-43)49-30-28-47(122-49)55(42-14-4-1-5-15-42)48-29-31-50(123-48)57(44-18- 8-3-9-19-44)52-33-35-54(58)125-52)117-107-93-83-72-63-59-60-62-67-61(59)68-65- 70(63)78(83)89-81-74(65)85-76(68)87-80(67)88-77-69(62)66-71-64(60)73(72)84-79( 71)90-82-75(66)86(77)100-104-92(82)102(98(90)108(117)94(84)93)112-106-105-111( 118(112,115)117)101(97(89)107)91(81)103-99(85)109-95(87)96(88)110(100)120(116, 114(104)106)119(109,116)113(103)105/h1-9,14-35,38-39,122,125H,10-13,36-37H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GGNRZXXEXPTYJU-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 { 243, 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 "1574.38141598" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C120H47N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1574.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C% 14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8 C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=C C=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=CC=C1N5)C1=CC=CC=C1)C=C4)C1=CC =CC=C1)N3)C1=CC=CC=C1)C=O)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C% 14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8 C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=C C=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=CC=C1N5)C1=CC=CC=C1)C=C4)C1=CC =CC=C1)N3)C1=CC=CC=C1)C=O)C=C2" }, { 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 { 868, 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 "1573.37806114" } }, count { heavy-atom 126, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }