PC-Compounds ::= { { id { id cid 70694096 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, b, 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 }, radical { { aid 88, type triplet } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 14, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 36, 36, 37, 37, 38, 39, 39, 40, 40, 41, 41, 42, 43, 44, 45, 46, 47, 50, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 71, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 76, 77, 77, 77, 78, 78, 78, 79, 79, 79, 80, 80, 80, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87 }, aid2 { 10, 12, 14, 15, 11, 13, 16, 88, 12, 13, 17, 18, 35, 37, 38, 39, 32, 101, 33, 102, 34, 103, 36, 104, 40, 41, 111, 114, 35, 42, 44, 38, 43, 45, 44, 46, 45, 47, 42, 50, 43, 51, 48, 50, 49, 51, 48, 109, 110, 49, 112, 113, 52, 53, 54, 55, 56, 57, 58, 59, 60, 33, 35, 89, 37, 90, 36, 38, 91, 92, 39, 93, 40, 94, 95, 41, 96, 97, 98, 99, 100, 46, 47, 105, 106, 48, 49, 107, 108, 61, 115, 116, 62, 117, 118, 63, 119, 120, 64, 121, 122, 65, 123, 124, 66, 125, 126, 67, 127, 128, 68, 129, 130, 69, 131, 132, 70, 133, 134, 71, 135, 136, 72, 137, 138, 73, 139, 140, 74, 141, 142, 75, 143, 144, 76, 145, 146, 77, 147, 148, 78, 149, 150, 79, 151, 152, 80, 153, 154, 81, 155, 156, 82, 157, 158, 83, 159, 160, 84, 161, 162, 85, 163, 164, 86, 165, 166, 87, 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 }, order { single, single, single, double, 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, double, single, double, single, double, single, double, single, 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, double, 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 } }, stereo { tetrahedral { center 2, above 11, top 13, bottom 16, below 88, parity any, type tetrahedral }, tetrahedral { center 32, above 6, top 35, bottom 33, below 89, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 7, top 32, bottom 37, below 90, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 8, top 38, bottom 36, below 91, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 4, top 19, bottom 32, below 92, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 9, top 34, bottom 39, below 93, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 4, top 33, bottom 40, below 94, parity clockwise, type tetrahedral }, tetrahedral { center 38, above 5, top 20, bottom 34, below 95, parity clockwise, type tetrahedral }, tetrahedral { center 39, above 5, top 36, bottom 41, below 96, 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 }, conformers { { x { { 170131, 10, -4 }, { 204589, 10, -4 }, { 18736, 10, -3 }, { 144785, 10, -4 }, { 239423, 10, -4 }, { 119405, 10, -4 }, { 132223, 10, -4 }, { 242557, 10, -4 }, { 221855, 10, -4 }, { 162031, 10, -4 }, { 212689, 10, -4 }, { 178231, 10, -4 }, { 196488, 10, -4 }, { 175995, 10, -4 }, { 164267, 10, -4 }, { 198725, 10, -4 }, { 191443, 10, -4 }, { 183277, 10, -4 }, { 132162, 10, -4 }, { 255315, 10, -4 }, { 132162, 10, -4 }, { 270604, 10, -4 }, { 11404, 10, -3 }, { 259119, 10, -4 }, { 10538, 10, -3 }, { 276074, 10, -4 }, { 11404, 10, -3 }, { 287619, 10, -4 }, { 196125, 10, -4 }, { 196125, 10, -4 }, { 4001, 10, -3 }, { 129405, 10, -4 }, { 135297, 10, -4 }, { 239451, 10, -4 }, { 135269, 10, -4 }, { 229935, 10, -4 }, { 144802, 10, -4 }, { 245315, 10, -4 }, { 229918, 10, -4 }, { 152902, 10, -4 }, { 221817, 10, -4 }, { 1227, 10, -2 }, { 261165, 10, -4 }, { 137998, 10, -4 }, { 261137, 10, -4 }, { 1227, 10, -2 }, { 270665, 10, -4 }, { 11404, 10, -3 }, { 278119, 10, -4 }, { 10538, 10, -3 }, { 266574, 10, -4 }, { 204786, 10, -4 }, { 187465, 10, -4 }, { 196125, 10, -4 }, { 204786, 10, -4 }, { 187465, 10, -4 }, { 196125, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 213446, 10, -4 }, { 178805, 10, -4 }, { 187465, 10, -4 }, { 213446, 10, -4 }, { 178805, 10, -4 }, { 187465, 10, -4 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 222106, 10, -4 }, { 170145, 10, -4 }, { 187465, 10, -4 }, { 222106, 10, -4 }, { 170145, 10, -4 }, { 187465, 10, -4 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 230766, 10, -4 }, { 161484, 10, -4 }, { 178805, 10, -4 }, { 230766, 10, -4 }, { 161484, 10, -4 }, { 178805, 10, -4 }, { 74651, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 210452, 10, -4 }, { 126581, 10, -4 }, { 139689, 10, -4 }, { 235074, 10, -4 }, { 139645, 10, -4 }, { 230915, 10, -4 }, { 150321, 10, -4 }, { 248139, 10, -4 }, { 230877, 10, -4 }, { 156378, 10, -4 }, { 14845, 10, -3 }, { 218341, 10, -4 }, { 22627, 10, -3 }, { 116314, 10, -4 }, { 13638, 10, -3 }, { 238417, 10, -4 }, { 222514, 10, -4 }, { 144198, 10, -4 }, { 259201, 10, -4 }, { 10001, 10, -3 }, { 265306, 10, -4 }, { 10867, 10, -3 }, { 119409, 10, -4 }, { 173463, 10, -4 }, { 292241, 10, -4 }, { 288887, 10, -4 }, { 187807, 10, -4 }, { 208771, 10, -4 }, { 2008, 10, -2 }, { 191451, 10, -4 }, { 18348, 10, -3 }, { 198246, 10, -4 }, { 202231, 10, -4 }, { 208771, 10, -4 }, { 2008, 10, -2 }, { 19145, 10, -3 }, { 18348, 10, -3 }, { 198246, 10, -4 }, { 202231, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 209461, 10, -4 }, { 217431, 10, -4 }, { 17482, 10, -3 }, { 18279, 10, -3 }, { 185345, 10, -4 }, { 181359, 10, -4 }, { 209461, 10, -4 }, { 217431, 10, -4 }, { 17482, 10, -3 }, { 18279, 10, -3 }, { 185345, 10, -4 }, { 181359, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 226092, 10, -4 }, { 218121, 10, -4 }, { 17413, 10, -3 }, { 166159, 10, -4 }, { 189586, 10, -4 }, { 193571, 10, -4 }, { 226091, 10, -4 }, { 218121, 10, -4 }, { 17413, 10, -3 }, { 166159, 10, -4 }, { 189586, 10, -4 }, { 193571, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 227666, 10, -4 }, { 236136, 10, -4 }, { 233867, 10, -4 }, { 158384, 10, -4 }, { 156115, 10, -4 }, { 164584, 10, -4 }, { 175705, 10, -4 }, { 173436, 10, -4 }, { 181905, 10, -4 }, { 227666, 10, -4 }, { 236136, 10, -4 }, { 233866, 10, -4 }, { 158384, 10, -4 }, { 156115, 10, -4 }, { 164584, 10, -4 }, { 175705, 10, -4 }, { 173436, 10, -4 }, { 181905, 10, -4 }, { 71551, 10, -4 }, { 80021, 10, -4 }, { 77751, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 1959, 10, -3 }, { 1732, 10, -3 }, { 2579, 10, -3 } }, y { { 61371, 10, -4 }, { 64932, 10, -4 }, { 63151, 10, -4 }, { 43726, 10, -4 }, { 6947, 10, -3 }, { 4877, 10, -3 }, { 66349, 10, -4 }, { 95156, 10, -4 }, { 88468, 10, -4 }, { 55507, 10, -4 }, { 70796, 10, -4 }, { 67235, 10, -4 }, { 59068, 10, -4 }, { 5327, 10, -3 }, { 69471, 10, -4 }, { 73032, 10, -4 }, { 7228, 10, -3 }, { 54023, 10, -4 }, { 31147, 10, -4 }, { 77533, 10, -4 }, { 15053, 10, -4 }, { 72506, 10, -4 }, { 331, 10, -2 }, { 95358, 10, -4 }, { 181, 10, -2 }, { 98901, 10, -4 }, { 31, 10, -2 }, { 85989, 10, -4 }, { 22856, 10, -3 }, { 163452, 10, -4 }, { 131965, 10, -4 }, { 48753, 10, -4 }, { 56833, 10, -4 }, { 8565, 10, -3 }, { 40652, 10, -4 }, { 82577, 10, -4 }, { 53726, 10, -4 }, { 7755, 10, -3 }, { 72577, 10, -4 }, { 5959, 10, -3 }, { 66713, 10, -4 }, { 281, 10, -2 }, { 8557, 10, -3 }, { 231, 10, -2 }, { 69475, 10, -4 }, { 181, 10, -2 }, { 82447, 10, -4 }, { 131, 10, -2 }, { 89112, 10, -4 }, { 281, 10, -2 }, { 102024, 10, -4 }, { 23356, 10, -3 }, { 23356, 10, -3 }, { 21856, 10, -3 }, { 168452, 10, -4 }, { 168452, 10, -4 }, { 153452, 10, -4 }, { 136965, 10, -4 }, { 136965, 10, -4 }, { 121965, 10, -4 }, { 22856, 10, -3 }, { 22856, 10, -3 }, { 21356, 10, -3 }, { 163452, 10, -4 }, { 163452, 10, -4 }, { 148452, 10, -4 }, { 131965, 10, -4 }, { 131965, 10, -4 }, { 116965, 10, -4 }, { 23356, 10, -3 }, { 23356, 10, -3 }, { 20356, 10, -3 }, { 168452, 10, -4 }, { 168452, 10, -4 }, { 138452, 10, -4 }, { 136965, 10, -4 }, { 136965, 10, -4 }, { 106965, 10, -4 }, { 22856, 10, -3 }, { 22856, 10, -3 }, { 19856, 10, -3 }, { 163452, 10, -4 }, { 163452, 10, -4 }, { 133452, 10, -4 }, { 131965, 10, -4 }, { 131965, 10, -4 }, { 101965, 10, -4 }, { 56832, 10, -4 }, { 43233, 10, -4 }, { 61209, 10, -4 }, { 90042, 10, -4 }, { 36261, 10, -4 }, { 88699, 10, -4 }, { 50902, 10, -4 }, { 83069, 10, -4 }, { 66451, 10, -4 }, { 64724, 10, -4 }, { 63905, 10, -4 }, { 61579, 10, -4 }, { 62398, 10, -4 }, { 54145, 10, -4 }, { 70949, 10, -4 }, { 9977, 10, -3 }, { 94633, 10, -4 }, { 231, 10, -2 }, { 63585, 10, -4 }, { 312, 10, -2 }, { 108093, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 47611, 10, -4 }, { 90122, 10, -4 }, { 7992, 10, -3 }, { 77302, 10, -4 }, { 23831, 10, -3 }, { 23831, 10, -3 }, { 23831, 10, -3 }, { 23831, 10, -3 }, { 212734, 10, -4 }, { 219637, 10, -4 }, { 173201, 10, -4 }, { 173201, 10, -4 }, { 173201, 10, -4 }, { 173201, 10, -4 }, { 147626, 10, -4 }, { 154528, 10, -4 }, { 141714, 10, -4 }, { 141714, 10, -4 }, { 141714, 10, -4 }, { 141714, 10, -4 }, { 116139, 10, -4 }, { 123041, 10, -4 }, { 223811, 10, -4 }, { 223811, 10, -4 }, { 223811, 10, -4 }, { 223811, 10, -4 }, { 219386, 10, -4 }, { 212484, 10, -4 }, { 158702, 10, -4 }, { 158702, 10, -4 }, { 158702, 10, -4 }, { 158702, 10, -4 }, { 154278, 10, -4 }, { 147375, 10, -4 }, { 127215, 10, -4 }, { 127215, 10, -4 }, { 127215, 10, -4 }, { 127215, 10, -4 }, { 122791, 10, -4 }, { 115888, 10, -4 }, { 23831, 10, -3 }, { 23831, 10, -3 }, { 23831, 10, -3 }, { 23831, 10, -3 }, { 197734, 10, -4 }, { 204637, 10, -4 }, { 173201, 10, -4 }, { 173201, 10, -4 }, { 173201, 10, -4 }, { 173201, 10, -4 }, { 132626, 10, -4 }, { 139528, 10, -4 }, { 141714, 10, -4 }, { 141714, 10, -4 }, { 141714, 10, -4 }, { 141714, 10, -4 }, { 101139, 10, -4 }, { 108041, 10, -4 }, { 223191, 10, -4 }, { 22546, 10, -3 }, { 233929, 10, -4 }, { 233929, 10, -4 }, { 22546, 10, -3 }, { 223191, 10, -4 }, { 203929, 10, -4 }, { 19546, 10, -3 }, { 193191, 10, -4 }, { 158082, 10, -4 }, { 160352, 10, -4 }, { 168821, 10, -4 }, { 168821, 10, -4 }, { 160352, 10, -4 }, { 158082, 10, -4 }, { 138821, 10, -4 }, { 130352, 10, -4 }, { 128082, 10, -4 }, { 126595, 10, -4 }, { 128865, 10, -4 }, { 137334, 10, -4 }, { 137334, 10, -4 }, { 128865, 10, -4 }, { 126595, 10, -4 }, { 107334, 10, -4 }, { 98865, 10, -4 }, { 96595, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 32, 33, 34, 35, 36, 37, 38, 39, 42, 43, 46, 47 }, aid2 { 88, 42, 44, 43, 45, 44, 46, 45, 47, 42, 50, 43, 51, 48, 50, 49, 51, 6, 7, 8, 19, 9, 40, 20, 41, 46, 47, 48, 49 } } } } } }, 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 { 141, 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 26 }, { 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 8 }, { 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 39 }, { 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 '00000371F27FFC03000000000000000000000000000162C489002C58 0000000000005801FE00011E0010082000081CE1970607F0BF4C1710A0410661648080802D1110 A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H26BN10O15P3.3C12H27N/c21-47(36,41-1-7-11(32)1 3(34)19(43-7)30-5-28-9-15(22)24-3-26-17(9)30)45-49(39,40)46-48(37,38)42-2-8-12 (33)14(35)20(44-8)31-6-29-10-16(23)25-4-27-18(10)31;3*1-4-7-10-13(11-8-5-2)12- 9-6-3/h3-8,11-14,19-20,32-35H,1-2H2,(H,37,38)(H,39,40)(H2,22,24,26)(H2,23,25,2 7);3*4-12H2,1-3H3/t7-,8-,11-,12-,13-,14-,19-,20-,47?;;;/m1.../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DOAPLUPZPGXYTM-AVVANNIKSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1305.7315509" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C56H107BN13O15P3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1306.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B]P(=O)(OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)OP(=O)(O)OP (=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.C CCCN(CCCC)CCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B]P(=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32 )N)O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O )O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC" }, { 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 { 377, 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 "1305.7315509" } }, count { heavy-atom 88, atom-chiral 9, atom-chiral-def 8, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }