PC-Compounds ::= { { id { id cid 16155652 }, 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, 33, 34, 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, 58, 59, 59, 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, 12, 13, 14, 9, 11, 15, 19, 11, 16, 20, 12, 21, 22, 27, 39, 30, 40, 17, 23, 18, 24, 17, 25, 18, 26, 18, 31, 33, 32, 34, 28, 37, 29, 38, 28, 35, 29, 36, 31, 35, 32, 36, 58, 127, 128, 41, 42, 63, 129, 130, 45, 46, 34, 47, 48, 43, 44, 38, 49, 50, 131, 132, 43, 53, 44, 54, 51, 52, 51, 55, 52, 56, 55, 57, 56, 57, 53, 59, 54, 60, 61, 62, 64, 65, 66, 67, 68, 75, 133, 134, 60, 69, 70, 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, single, double, 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, single, single, single, double, 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 11, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 16, below 20, parity any, type tetrahedral }, tetrahedral { center 12, above 7, top 10, bottom 30, below 40, 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 { { 165953, 10, -4 }, { 101953, 10, -4 }, { 63134, 10, -4 }, { 7947, 10, -3 }, { 69088, 10, -4 }, { 52689, 10, -4 }, { 139777, 10, -4 }, { 117529, 10, -4 }, { 12619, 10, -3 }, { 140219, 10, -4 }, { 117527, 10, -4 }, { 14865, 10, -3 }, { 12635, 10, -3 }, { 143789, 10, -4 }, { 117529, 10, -4 }, { 13485, 10, -3 }, { 12619, 10, -3 }, { 13485, 10, -3 }, { 108429, 10, -4 }, { 12635, 10, -3 }, { 132473, 10, -4 }, { 157767, 10, -4 }, { 11737, 10, -3 }, { 15285, 10, -3 }, { 108429, 10, -4 }, { 143789, 10, -4 }, { 123436, 10, -4 }, { 122319, 10, -4 }, { 160212, 10, -4 }, { 158493, 10, -4 }, { 102561, 10, -4 }, { 136231, 10, -4 }, { 108349, 10, -4 }, { 11737, 10, -3 }, { 108349, 10, -4 }, { 15285, 10, -3 }, { 168916, 10, -4 }, { 16779, 10, -3 }, { 111928, 10, -4 }, { 157522, 10, -4 }, { 112367, 10, -4 }, { 165847, 10, -4 }, { 98215, 10, -4 }, { 15821, 10, -3 }, { 93414, 10, -4 }, { 138013, 10, -4 }, { 9804, 10, -3 }, { 120142, 10, -4 }, { 157222, 10, -4 }, { 173723, 10, -4 }, { 90616, 10, -4 }, { 15469, 10, -3 }, { 145549, 10, -4 }, { 172964, 10, -4 }, { 91406, 10, -4 }, { 130185, 10, -4 }, { 100355, 10, -4 }, { 132137, 10, -4 }, { 184782, 10, -4 }, { 182538, 10, -4 }, { 86353, 10, -4 }, { 132575, 10, -4 }, { 166259, 10, -4 }, { 92734, 10, -4 }, { 139441, 10, -4 }, { 82848, 10, -4 }, { 12255, 10, -3 }, { 103447, 10, -4 }, { 75461, 10, -4 }, { 120546, 10, -4 }, { 82572, 10, -4 }, { 112112, 10, -4 }, { 92204, 10, -4 }, { 112007, 10, -4 }, { 142421, 10, -4 }, { 170868, 10, -4 }, { 96354, 10, -4 }, { 15286, 10, -3 }, { 171679, 10, -4 }, { 158857, 10, -4 }, { 162004, 10, -4 }, { 165133, 10, -4 }, { 168581, 10, -4 }, { 100731, 10, -4 }, { 86379, 10, -4 }, { 95132, 10, -4 }, { 80781, 10, -4 }, { 85157, 10, -4 }, { 79558, 10, -4 }, { 69542, 10, -4 }, { 84101, 10, -4 }, { 65, 10, -1 }, { 94183, 10, -4 }, { 54478, 10, -4 }, { 55187, 10, -4 }, { 96166, 10, -4 }, { 87673, 10, -4 }, { 45918, 10, -4 }, { 86636, 10, -4 }, { 37319, 10, -4 }, { 44881, 10, -4 }, { 78073, 10, -4 }, { 94739, 10, -4 }, { 36321, 10, -4 }, { 28599, 10, -4 }, { 37441, 10, -4 }, { 77367, 10, -4 }, { 93716, 10, -4 }, { 103865, 10, -4 }, { 63074, 10, -4 }, { 48387, 10, -4 }, { 38304, 10, -4 }, { 67554, 10, -4 }, { 52996, 10, -4 }, { 2, 10, 0 }, { 28842, 10, -4 }, { 10182, 10, -3 }, { 111969, 10, -4 }, { 20122, 10, -4 }, { 110946, 10, -4 }, { 47463, 10, -4 }, { 37482, 10, -4 }, { 5191, 10, -3 }, { 31949, 10, -4 }, { 46377, 10, -4 }, { 36397, 10, -4 }, { 117354, 10, -4 }, { 127836, 10, -4 }, { 164134, 10, -4 }, { 155218, 10, -4 }, { 114642, 10, -4 }, { 157796, 10, -4 }, { 126919, 10, -4 }, { 134632, 10, -4 }, { 17245, 10, -3 }, { 161284, 10, -4 }, { 138792, 10, -4 }, { 142665, 10, -4 }, { 17675, 10, -3 }, { 164883, 10, -4 }, { 153942, 10, -4 }, { 166047, 10, -4 }, { 160352, 10, -4 }, { 174065, 10, -4 }, { 106915, 10, -4 }, { 83666, 10, -4 }, { 97845, 10, -4 }, { 74596, 10, -4 }, { 64363, 10, -4 }, { 67702, 10, -4 }, { 98349, 10, -4 }, { 5053, 10, -3 }, { 101843, 10, -4 }, { 30686, 10, -4 }, { 28523, 10, -4 }, { 42848, 10, -4 }, { 67649, 10, -4 }, { 82025, 10, -4 }, { 88058, 10, -4 }, { 1045, 10, -2 }, { 34138, 10, -4 }, { 64876, 10, -4 }, { 14593, 10, -4 }, { 28918, 10, -4 }, { 101186, 10, -4 }, { 117627, 10, -4 }, { 1479, 10, -3 }, { 11597, 10, -3 }, { 34725, 10, -4 }, { 58098, 10, -4 }, { 25762, 10, -4 }, { 49134, 10, -4 }, { 32966, 10, -4 } }, y { { 8073, 10, -4 }, { -22639, 10, -4 }, { 16881, 10, -4 }, { 28576, 10, -4 }, { 46338, 10, -4 }, { 34331, 10, -4 }, { 4225, 10, -4 }, { -20214, 10, -4 }, { -25214, 10, -4 }, { 14215, 10, -4 }, { -30219, 10, -4 }, { 8837, 10, -4 }, { 5201, 10, -4 }, { -4868, 10, -4 }, { -10214, 10, -4 }, { -20214, 10, -4 }, { -5214, 10, -4 }, { -10214, 10, -4 }, { -25283, 10, -4 }, { -35629, 10, -4 }, { 21323, 10, -4 }, { 7631, 10, -4 }, { 10478, 10, -4 }, { -10006, 10, -4 }, { -5146, 10, -4 }, { -25561, 10, -4 }, { -38964, 10, -4 }, { 19525, 10, -4 }, { -2555, 10, -4 }, { 503, 10, -3 }, { -13167, 10, -4 }, { -36701, 10, -4 }, { -35699, 10, -4 }, { -40907, 10, -4 }, { 527, 10, -3 }, { -20422, 10, -4 }, { 2347, 10, -3 }, { 4602, 10, -4 }, { -21933, 10, -4 }, { 1345, 10, -3 }, { 22597, 10, -4 }, { -22149, 10, -4 }, { 792, 10, -3 }, { -29232, 10, -4 }, { -17927, 10, -4 }, { -47023, 10, -4 }, { -35936, 10, -4 }, { -51008, 10, -4 }, { 23094, 10, -4 }, { -4026, 10, -4 }, { 71, 10, -3 }, { -38924, 10, -4 }, { 22311, 10, -4 }, { -1447, 10, -3 }, { -28042, 10, -4 }, { -53984, 10, -4 }, { -46091, 10, -4 }, { -44938, 10, -4 }, { 12075, 10, -4 }, { 1768, 10, -4 }, { -8649, 10, -4 }, { -64412, 10, -4 }, { -2118, 10, -4 }, { 20357, 10, -4 }, { -55958, 10, -4 }, { -33512, 10, -4 }, { -61149, 10, -4 }, { -56095, 10, -4 }, { -25185, 10, -4 }, { -78281, 10, -4 }, { -43665, 10, -4 }, { -61973, 10, -4 }, { -5011, 10, -3 }, { -72362, 10, -4 }, { -47311, 10, -4 }, { -11614, 10, -4 }, { -14353, 10, -4 }, { -45753, 10, -4 }, { -22137, 10, -4 }, { -37663, 10, -4 }, { -40481, 10, -4 }, { -29788, 10, -4 }, { -32226, 10, -4 }, { -5361, 10, -4 }, { -15058, 10, -4 }, { 2924, 10, -4 }, { -6773, 10, -4 }, { 2219, 10, -4 }, { 10505, 10, -4 }, { 9796, 10, -4 }, { 19459, 10, -4 }, { 841, 10, -4 }, { 20496, 10, -4 }, { 1284, 10, -3 }, { 2825, 10, -4 }, { 30309, 10, -4 }, { 35442, 10, -4 }, { 17645, 10, -4 }, { 45524, 10, -4 }, { 1254, 10, -3 }, { 27727, 10, -4 }, { 50312, 10, -4 }, { 51384, 10, -4 }, { 32532, 10, -4 }, { 17434, 10, -4 }, { 2541, 10, -4 }, { 60344, 10, -4 }, { 61331, 10, -4 }, { 47296, 10, -4 }, { 53685, 10, -4 }, { 43382, 10, -4 }, { 42345, 10, -4 }, { 62328, 10, -4 }, { 52664, 10, -4 }, { 12329, 10, -4 }, { -2564, 10, -4 }, { 67191, 10, -4 }, { 53155, 10, -4 }, { 233, 10, -3 }, { 63103, 10, -4 }, { 60994, 10, -4 }, { 60367, 10, -4 }, { 69951, 10, -4 }, { 68697, 10, -4 }, { 78281, 10, -4 }, { 77654, 10, -4 }, { -40169, 10, -4 }, { -34596, 10, -4 }, { 7604, 10, -4 }, { -235, 10, -4 }, { -16358, 10, -4 }, { 19644, 10, -4 }, { -48286, 10, -4 }, { -39262, 10, -4 }, { -1788, 10, -4 }, { -5818, 10, -4 }, { -52338, 10, -4 }, { -41116, 10, -4 }, { -13574, 10, -4 }, { -13234, 10, -4 }, { -33885, 10, -4 }, { -4518, 10, -3 }, { -2584, 10, -3 }, { -35119, 10, -4 }, { -4924, 10, -4 }, { -20633, 10, -4 }, { 8499, 10, -4 }, { -721, 10, -3 }, { 22958, 10, -4 }, { -4739, 10, -4 }, { 15905, 10, -4 }, { -1268, 10, -4 }, { 32803, 10, -4 }, { 29947, 10, -4 }, { 23634, 10, -4 }, { -494, 10, -4 }, { 40307, 10, -4 }, { 64436, 10, -4 }, { 63866, 10, -4 }, { 41128, 10, -4 }, { 46936, 10, -4 }, { 67919, 10, -4 }, { 15364, 10, -4 }, { -8764, 10, -4 }, { 73358, 10, -4 }, { 50621, 10, -4 }, { -835, 10, -4 }, { 66736, 10, -4 }, { 54814, 10, -4 }, { 70339, 10, -4 }, { 68309, 10, -4 }, { 83834, 10, -4 }, { 82818, 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, 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, 28, 29, 31, 32, 33, 33, 34, 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, 59, 59, 60, 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, 40, 17, 23, 18, 24, 17, 25, 18, 26, 18, 31, 33, 32, 34, 28, 37, 29, 38, 28, 35, 29, 36, 31, 35, 32, 36, 41, 42, 45, 46, 34, 47, 48, 43, 44, 38, 49, 50, 43, 53, 44, 54, 51, 52, 51, 55, 52, 56, 55, 57, 56, 57, 53, 59, 54, 60, 61, 62, 64, 65, 66, 67, 68, 60, 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[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51. 010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.0 28,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.05 3,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17 ),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44 ),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaene-65-carb aldehyde" }, { 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[67.2.2.19,12.05,30.06,30.06,52.07,20.08 ,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026, 34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,6 2.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,1 3(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,3 9(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaenecarb oxaldehyde" }, { 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[67.2.2.19,12.05,30.0< SUP>6,30.06,52.07,20.08,51.010,49< /SUP>.011,46.013,17.014,45.015,38. 016,24.018,22.021,29.023,27.0 25,37.026,34.028,32.031,54.033,56< /SUP>.035,57.036,40.039,44.041,58. 042,60.043,47.048,61.050,62.0 53,63.055,64.059,64.059,65.019,74< /SUP>]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29 ),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,4 8(61),50,52,55,62,69(73),70-hentriacontaene-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[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51. 010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.0 28,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.05 3,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17 ),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44 ),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaene-65-carb aldehyde" }, { 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[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51. 010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.0 28,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.05 3,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17 ),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44 ),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaene-65-carb aldehyde" }, { 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[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.01 0,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.028 ,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.053, 63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17), 14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44), 41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaene-65-carbal dehyde" }, { 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)117-107-93-87-76-68-61-59-60-62-67(61)80(87) 88-77-69(62)66-71-64(60)73-72-63(59)70-65(68)74-81-89-78(70)83(72)95-96-84(73) 79(71)90-82-75(66)86(77)98-102-92(82)104-100(90)110(96)119(116)109(95)99(89)10 3-91(81)101(97(107)85(74)76)111(117)105-106(114(104)120(116,119)113(103)105)11 2(102)118(115,117)108(98)94(88)93/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 "IAATUPWEROMWBB-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%11C%12=C%13C%14=C% 15C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16= C%21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=CC=C(C=C1)C1=C9C=CC (=N9)C(=C9C=CC(=C(C%10=NC(=C(C%12=CC=C1N%12)C1=CC=CC=C1)C=C%10)C1=CC=CC=C1)N9) C1=CC=CC=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=C93)C %19=C67)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%11C%12=C%13C%14=C% 15C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16= C%21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=CC=C(C=C1)C1=C9C=CC (=N9)C(=C9C=CC(=C(C%10=NC(=C(C%12=CC=C1N%12)C1=CC=CC=C1)C=C%10)C1=CC=CC=C1)N9) C1=CC=CC=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=C93)C %19=C67)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 } } }