PC-Compounds ::= { { id { id cid 24983198 }, 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, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215 }, element { o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, n, n, n, 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, 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, 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, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 52, 53, 53, 53, 54, 54, 55, 55, 55, 56, 56, 56, 56, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 64, 64, 64, 65, 65, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 73, 73, 73, 74, 74, 75, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 87, 87, 88, 88, 88, 89, 89, 91, 91, 91, 92, 92, 93, 93, 93, 94, 95 }, aid2 { 36, 37, 66, 67, 83, 88, 89, 91, 92, 93, 28, 29, 36, 30, 31, 37, 32, 33, 44, 34, 35, 45, 44, 45, 44, 68, 45, 68, 20, 54, 72, 21, 57, 74, 63, 66, 166, 65, 67, 167, 68, 80, 176, 22, 23, 75, 76, 86, 201, 202, 87, 90, 90, 207, 208, 90, 209, 210, 32, 96, 97, 33, 98, 99, 34, 100, 101, 35, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 38, 39, 40, 112, 113, 41, 114, 115, 42, 116, 117, 43, 118, 119, 46, 120, 121, 47, 122, 123, 48, 124, 125, 49, 126, 127, 50, 128, 129, 51, 130, 131, 53, 132, 133, 55, 134, 135, 54, 62, 69, 136, 58, 137, 138, 66, 139, 59, 140, 141, 57, 64, 70, 142, 67, 143, 60, 144, 145, 61, 146, 147, 63, 148, 149, 65, 150, 151, 71, 152, 153, 154, 155, 73, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 168, 169, 170, 75, 171, 172, 173, 174, 76, 175, 77, 79, 78, 177, 178, 81, 179, 180, 82, 181, 182, 83, 183, 184, 84, 185, 186, 85, 187, 188, 191, 192, 86, 189, 190, 87, 193, 194, 195, 196, 197, 198, 89, 199, 200, 203, 204, 92, 205, 206, 211, 212, 94, 213, 214, 95, 215 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, 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, 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, single, single, 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, triple, single } }, stereo { tetrahedral { center 52, above 54, top 69, bottom 62, below 136, parity counterclockwise, type tetrahedral }, tetrahedral { center 54, above 15, top 52, bottom 66, below 139, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 57, top 70, bottom 64, below 142, parity counterclockwise, type tetrahedral }, tetrahedral { center 57, above 16, top 56, bottom 67, below 143, parity clockwise, 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, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215 }, conformers { { x { { 292754, 10, -4 }, { 206152, 10, -4 }, { 396678, 10, -4 }, { 102229, 10, -4 }, { 232133, 10, -4 }, { 223472, 10, -4 }, { 206152, 10, -4 }, { 284094, 10, -4 }, { 214812, 10, -4 }, { 266774, 10, -4 }, { 232133, 10, -4 }, { 249453, 10, -4 }, { 258113, 10, -4 }, { 240793, 10, -4 }, { 413998, 10, -4 }, { 84908, 10, -4 }, { 388017, 10, -4 }, { 110889, 10, -4 }, { 249453, 10, -4 }, { 415043, 10, -4 }, { 75773, 10, -4 }, { 424825, 10, -4 }, { 69082, 10, -4 }, { 477294, 10, -4 }, { 41989, 10, -4 }, { 27976, 10, -4 }, { 26166, 10, -4 }, { 275434, 10, -4 }, { 284094, 10, -4 }, { 214812, 10, -4 }, { 223472, 10, -4 }, { 266774, 10, -4 }, { 275434, 10, -4 }, { 223472, 10, -4 }, { 232133, 10, -4 }, { 292754, 10, -4 }, { 206152, 10, -4 }, { 301415, 10, -4 }, { 197492, 10, -4 }, { 310075, 10, -4 }, { 188831, 10, -4 }, { 318735, 10, -4 }, { 180171, 10, -4 }, { 258113, 10, -4 }, { 240793, 10, -4 }, { 327396, 10, -4 }, { 171511, 10, -4 }, { 336056, 10, -4 }, { 162851, 10, -4 }, { 344716, 10, -4 }, { 15419, 10, -3 }, { 405338, 10, -4 }, { 353376, 10, -4 }, { 405338, 10, -4 }, { 14553, 10, -3 }, { 93569, 10, -4 }, { 93569, 10, -4 }, { 362037, 10, -4 }, { 13687, 10, -3 }, { 370697, 10, -4 }, { 12821, 10, -3 }, { 413998, 10, -4 }, { 379357, 10, -4 }, { 84908, 10, -4 }, { 119549, 10, -4 }, { 396678, 10, -4 }, { 102229, 10, -4 }, { 249453, 10, -4 }, { 396678, 10, -4 }, { 102229, 10, -4 }, { 413998, 10, -4 }, { 423134, 10, -4 }, { 84908, 10, -4 }, { 83863, 10, -4 }, { 429825, 10, -4 }, { 74082, 10, -4 }, { 43977, 10, -3 }, { 445648, 10, -4 }, { 70014, 10, -4 }, { 240793, 10, -4 }, { 455593, 10, -4 }, { 60069, 10, -4 }, { 240793, 10, -4 }, { 461471, 10, -4 }, { 56002, 10, -4 }, { 471416, 10, -4 }, { 46056, 10, -4 }, { 232133, 10, -4 }, { 223472, 10, -4 }, { 32044, 10, -4 }, { 214812, 10, -4 }, { 214812, 10, -4 }, { 206152, 10, -4 }, { 197492, 10, -4 }, { 188831, 10, -4 }, { 279419, 10, -4 }, { 271449, 10, -4 }, { 286215, 10, -4 }, { 2902, 10, -2 }, { 208706, 10, -4 }, { 212692, 10, -4 }, { 227458, 10, -4 }, { 219487, 10, -4 }, { 264653, 10, -4 }, { 260668, 10, -4 }, { 271449, 10, -4 }, { 279419, 10, -4 }, { 219487, 10, -4 }, { 227458, 10, -4 }, { 238239, 10, -4 }, { 234253, 10, -4 }, { 297429, 10, -4 }, { 3054, 10, -2 }, { 193506, 10, -4 }, { 201477, 10, -4 }, { 31406, 10, -3 }, { 30609, 10, -3 }, { 192817, 10, -4 }, { 184846, 10, -4 }, { 31475, 10, -3 }, { 322721, 10, -4 }, { 176186, 10, -4 }, { 184156, 10, -4 }, { 331381, 10, -4 }, { 32341, 10, -3 }, { 175496, 10, -4 }, { 167526, 10, -4 }, { 33207, 10, -3 }, { 340041, 10, -4 }, { 158865, 10, -4 }, { 166836, 10, -4 }, { 348701, 10, -4 }, { 340731, 10, -4 }, { 158176, 10, -4 }, { 150205, 10, -4 }, { 399968, 10, -4 }, { 349391, 10, -4 }, { 357362, 10, -4 }, { 405338, 10, -4 }, { 141545, 10, -4 }, { 149515, 10, -4 }, { 98938, 10, -4 }, { 93569, 10, -4 }, { 366022, 10, -4 }, { 358051, 10, -4 }, { 140855, 10, -4 }, { 132885, 10, -4 }, { 366712, 10, -4 }, { 374682, 10, -4 }, { 124224, 10, -4 }, { 132195, 10, -4 }, { 420104, 10, -4 }, { 416119, 10, -4 }, { 383342, 10, -4 }, { 375372, 10, -4 }, { 82788, 10, -4 }, { 78803, 10, -4 }, { 123535, 10, -4 }, { 115564, 10, -4 }, { 393578, 10, -4 }, { 391308, 10, -4 }, { 399778, 10, -4 }, { 99129, 10, -4 }, { 107598, 10, -4 }, { 105329, 10, -4 }, { 388017, 10, -4 }, { 110889, 10, -4 }, { 407798, 10, -4 }, { 413998, 10, -4 }, { 420198, 10, -4 }, { 424423, 10, -4 }, { 78708, 10, -4 }, { 84908, 10, -4 }, { 91108, 10, -4 }, { 88471, 10, -4 }, { 254823, 10, -4 }, { 438061, 10, -4 }, { 445343, 10, -4 }, { 447357, 10, -4 }, { 440075, 10, -4 }, { 7603, 10, -3 }, { 69582, 10, -4 }, { 238672, 10, -4 }, { 234687, 10, -4 }, { 453884, 10, -4 }, { 461166, 10, -4 }, { 54053, 10, -4 }, { 60502, 10, -4 }, { 46318, 10, -3 }, { 455898, 10, -4 }, { 242914, 10, -4 }, { 246899, 10, -4 }, { 62018, 10, -4 }, { 55569, 10, -4 }, { 469707, 10, -4 }, { 476989, 10, -4 }, { 40041, 10, -4 }, { 46489, 10, -4 }, { 234253, 10, -4 }, { 238239, 10, -4 }, { 48346, 10, -3 }, { 474772, 10, -4 }, { 221352, 10, -4 }, { 217367, 10, -4 }, { 212692, 10, -4 }, { 208706, 10, -4 }, { 2181, 10, -3 }, { 31621, 10, -4 }, { 2, 10, 0 }, { 28688, 10, -4 }, { 216933, 10, -4 }, { 220918, 10, -4 }, { 208272, 10, -4 }, { 212258, 10, -4 }, { 183462, 10, -4 } }, y { { 48191, 10, -4 }, { 48191, 10, -4 }, { 48191, 10, -4 }, { 48191, 10, -4 }, { -26809, 10, -4 }, { -51809, 10, -4 }, { -71809, 10, -4 }, { 33191, 10, -4 }, { 33191, 10, -4 }, { 23191, 10, -4 }, { 23191, 10, -4 }, { 23191, 10, -4 }, { 8191, 10, -4 }, { 8191, 10, -4 }, { 38191, 10, -4 }, { 38191, 10, -4 }, { 33191, 10, -4 }, { 33191, 10, -4 }, { -6809, 10, -4 }, { 48136, 10, -4 }, { 34124, 10, -4 }, { 50215, 10, -4 }, { 41555, 10, -4 }, { 6269, 10, -3 }, { 79712, 10, -4 }, { 89893, 10, -4 }, { 72667, 10, -4 }, { 38191, 10, -4 }, { 23191, 10, -4 }, { 23191, 10, -4 }, { 38191, 10, -4 }, { 33191, 10, -4 }, { 18191, 10, -4 }, { 18191, 10, -4 }, { 33191, 10, -4 }, { 38191, 10, -4 }, { 38191, 10, -4 }, { 33191, 10, -4 }, { 33191, 10, -4 }, { 38191, 10, -4 }, { 38191, 10, -4 }, { 33191, 10, -4 }, { 33191, 10, -4 }, { 18191, 10, -4 }, { 18191, 10, -4 }, { 38191, 10, -4 }, { 38191, 10, -4 }, { 33191, 10, -4 }, { 33191, 10, -4 }, { 38191, 10, -4 }, { 38191, 10, -4 }, { 23191, 10, -4 }, { 33191, 10, -4 }, { 33191, 10, -4 }, { 33191, 10, -4 }, { 23191, 10, -4 }, { 33191, 10, -4 }, { 38191, 10, -4 }, { 38191, 10, -4 }, { 33191, 10, -4 }, { 33191, 10, -4 }, { 18191, 10, -4 }, { 38191, 10, -4 }, { 18191, 10, -4 }, { 38191, 10, -4 }, { 38191, 10, -4 }, { 38191, 10, -4 }, { 3191, 10, -4 }, { 18191, 10, -4 }, { 18191, 10, -4 }, { 8191, 10, -4 }, { 34124, 10, -4 }, { 8191, 10, -4 }, { 48136, 10, -4 }, { 41555, 10, -4 }, { 50215, 10, -4 }, { 4051, 10, -3 }, { 486, 10, -2 }, { 59351, 10, -4 }, { -11809, 10, -4 }, { 47555, 10, -4 }, { 60396, 10, -4 }, { -21809, 10, -4 }, { 55645, 10, -4 }, { 69532, 10, -4 }, { 546, 10, -2 }, { 70577, 10, -4 }, { -36809, 10, -4 }, { -41809, 10, -4 }, { 80758, 10, -4 }, { -56809, 10, -4 }, { -66809, 10, -4 }, { -81809, 10, -4 }, { -86809, 10, -4 }, { -91809, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 17365, 10, -4 }, { 24268, 10, -4 }, { 24268, 10, -4 }, { 17365, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 39017, 10, -4 }, { 32114, 10, -4 }, { 13442, 10, -4 }, { 13442, 10, -4 }, { 13442, 10, -4 }, { 13442, 10, -4 }, { 32114, 10, -4 }, { 39017, 10, -4 }, { 28442, 10, -4 }, { 28442, 10, -4 }, { 28442, 10, -4 }, { 28442, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 28442, 10, -4 }, { 28442, 10, -4 }, { 28442, 10, -4 }, { 28442, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 28442, 10, -4 }, { 28442, 10, -4 }, { 28442, 10, -4 }, { 28442, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 26291, 10, -4 }, { 28442, 10, -4 }, { 28442, 10, -4 }, { 39391, 10, -4 }, { 28442, 10, -4 }, { 28442, 10, -4 }, { 26291, 10, -4 }, { 39391, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 28442, 10, -4 }, { 28442, 10, -4 }, { 28442, 10, -4 }, { 28442, 10, -4 }, { 17114, 10, -4 }, { 24017, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 24017, 10, -4 }, { 17114, 10, -4 }, { 42941, 10, -4 }, { 42941, 10, -4 }, { 2356, 10, -3 }, { 15091, 10, -4 }, { 12822, 10, -4 }, { 12822, 10, -4 }, { 15091, 10, -4 }, { 2356, 10, -3 }, { 26991, 10, -4 }, { 26991, 10, -4 }, { 8191, 10, -4 }, { 1991, 10, -4 }, { 8191, 10, -4 }, { 28059, 10, -4 }, { 8191, 10, -4 }, { 1991, 10, -4 }, { 8191, 10, -4 }, { 52285, 10, -4 }, { -9909, 10, -4 }, { 3455, 10, -3 }, { 37792, 10, -4 }, { 5456, 10, -3 }, { 51318, 10, -4 }, { 60851, 10, -4 }, { 65536, 10, -4 }, { -5983, 10, -4 }, { -12886, 10, -4 }, { 41595, 10, -4 }, { 44837, 10, -4 }, { 58896, 10, -4 }, { 54211, 10, -4 }, { 61605, 10, -4 }, { 58363, 10, -4 }, { -27635, 10, -4 }, { -20732, 10, -4 }, { 71032, 10, -4 }, { 75716, 10, -4 }, { 4864, 10, -3 }, { 51882, 10, -4 }, { 69077, 10, -4 }, { 64392, 10, -4 }, { -42635, 10, -4 }, { -35732, 10, -4 }, { 62042, 10, -4 }, { 68354, 10, -4 }, { -35983, 10, -4 }, { -42886, 10, -4 }, { -50983, 10, -4 }, { -57886, 10, -4 }, { 90541, 10, -4 }, { 94909, 10, -4 }, { 73316, 10, -4 }, { 67003, 10, -4 }, { -72635, 10, -4 }, { -65732, 10, -4 }, { -87635, 10, -4 }, { -80732, 10, -4 }, { -94909, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 20, 21, 22, 23, 52, 54, 56, 57, 72, 74 }, aid2 { 44, 45, 44, 68, 45, 68, 20, 72, 21, 74, 22, 23, 75, 76, 69, 66, 70, 67, 75, 76 } } } } } }, 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 { 213, 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 19 }, { 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 6 }, { 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 53 }, { 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 '00000371F07FF800000000000000000000000000000162C000002C58 B000000000000001F800001E00180000000D28E196062F9017C81400EA191577740000040D3192 80115081B87008836812409920970000089602D240011888808A00000000000000000000000000 000000000000000000'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 "(2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[ 11-[[(2S,3S)-2-[4-(4-guanidinobutyl)triazol-1-yl]-3-methyl-pentanoyl]amino]und ecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5 -triazin-2-yl]piperazin-1-yl]-11-oxo-undecyl]-3-methyl-pentanamide" }, { 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 "(2S,3S)-2-[4-(5-aminopentyl)-1-triazolyl]-N-[11-[4-[4-[4-[ 11-[[(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]-1-triazolyl]-3-methyl-1-o xopentyl]amino]-1-oxoundecyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)eth oxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-11-oxoundecyl]-3-methylpent anamide" }, { 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 "(2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2S,3S)-2-[4-[4-(diaminomethylideneami no)butyl]triazol-1-yl]-3-methylpentanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2 -[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl ]-11-oxoundecyl]-3-methylpentanamide" }, { 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 "(2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[ 11-[[(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methylpent anoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]et hylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-3-methylpentanamide" }, { 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 "(2S,3S)-2-[4-(5-azanylpentyl)-1,2,3-triazol-1-yl]-N-[11-[4 -[4-[4-[11-[[(2S,3S)-2-[4-[4-[bis(azanyl)methylideneamino]butyl]-1,2,3-triazol -1-yl]-3-methyl-pentanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-y noxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxidanylid ene-undecyl]-3-methyl-pentanamide" }, { 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 "(2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-N-[11-[4-[4-[4-[ 11-[[(2S,3S)-2-[4-(4-guanidinobutyl)triazol-1-yl]-3-methyl-pentanoyl]amino]und ecanoyl]piperazino]-6-[2-[2-(2-propargyloxyethoxy)ethoxy]ethylamino]-s-triazin -2-yl]piperazino]-11-keto-undecyl]-3-methyl-valeramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C68H120N20O7/c1-6-47-93-49-51-95-52-50-94-48-38-7 5-66-76-67(85-43-39-83(40-44-85)59(89)32-23-17-13-9-11-15-19-27-35-72-63(91)61 (55(4)7-2)87-53-57(79-81-87)30-22-21-26-34-69)78-68(77-66)86-45-41-84(42-46-86 )60(90)33-24-18-14-10-12-16-20-28-36-73-64(92)62(56(5)8-3)88-54-58(80-82-88)31 -25-29-37-74-65(70)71/h1,53-56,61-62H,7-52,69H2,2-5H3,(H,72,91)(H,73,92)(H4,70 ,71,74)(H,75,76,77,78)/t55-,56-,61-,62-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ICDBMAIJGLEPOY-BPLYCLBXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 8, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1328.96488625" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C68H120N20O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1329.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C(C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)C2=NC(=NC(=N2)NCCOC COCCOCC#C)N3CCN(CC3)C(=O)CCCCCCCCCCNC(=O)C(C(C)CC)N4C=C(N=N4)CCCCN=C(N)N)N5C=C (N=N5)CCCCCN" }, { 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@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)C2=NC(=NC( =N2)NCCOCCOCCOCC#C)N3CCN(CC3)C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)N4C=C(N=N4 )CCCCN=C(N)N)N5C=C(N=N5)CCCCCN" }, { 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 { 336, 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 "1328.96488625" } }, count { heavy-atom 95, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }