PC-Compounds ::= { { id { id cid 57396129 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 }, charge { { aid 16, value -1 }, { aid 18, value -1 }, { aid 23, value 1 }, { aid 24, value 1 }, { aid 25, value 1 }, { aid 84, value -1 } }, radical { { aid 84, type quartet } } }, 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, 12, 13, 20, 21, 23, 23, 23, 23, 24, 24, 24, 24, 25, 25, 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, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 59, 59, 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, 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 }, aid2 { 10, 14, 16, 17, 11, 15, 18, 19, 14, 15, 22, 84, 34, 36, 35, 37, 30, 136, 31, 137, 32, 138, 33, 139, 38, 39, 58, 60, 82, 83, 40, 41, 42, 93, 43, 44, 45, 94, 46, 47, 48, 95, 36, 58, 59, 37, 60, 61, 58, 82, 160, 60, 83, 162, 32, 34, 85, 33, 35, 86, 36, 87, 37, 88, 38, 89, 39, 90, 91, 92, 96, 97, 98, 99, 49, 100, 101, 50, 102, 103, 51, 104, 105, 52, 106, 107, 53, 108, 109, 54, 110, 111, 55, 112, 113, 56, 114, 115, 57, 116, 117, 62, 118, 119, 63, 120, 121, 64, 122, 123, 65, 124, 125, 66, 126, 127, 67, 128, 129, 68, 130, 131, 69, 132, 133, 70, 134, 135, 71, 140, 72, 141, 73, 142, 143, 74, 144, 145, 75, 146, 147, 76, 148, 149, 77, 150, 151, 78, 152, 153, 79, 154, 155, 80, 156, 157, 81, 158, 159, 82, 161, 83, 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 }, order { single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, 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 } }, stereo { tetrahedral { center 30, above 6, top 32, bottom 34, below 85, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 7, top 33, bottom 35, below 86, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 8, top 36, bottom 30, below 87, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 9, top 37, bottom 31, below 88, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 4, top 30, bottom 38, below 89, parity clockwise, type tetrahedral }, tetrahedral { center 35, above 5, top 31, bottom 39, below 90, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 4, top 26, bottom 32, below 91, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 5, top 27, bottom 33, below 92, 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 }, conformers { { x { { 13244, 10, -3 }, { 164086, 10, -4 }, { 148263, 10, -4 }, { 113829, 10, -4 }, { 195787, 10, -4 }, { 94861, 10, -4 }, { 173186, 10, -4 }, { 88138, 10, -4 }, { 190787, 10, -4 }, { 126562, 10, -4 }, { 169964, 10, -4 }, { 12306, 10, -3 }, { 203036, 10, -4 }, { 138318, 10, -4 }, { 158208, 10, -4 }, { 14053, 10, -3 }, { 12435, 10, -3 }, { 172176, 10, -4 }, { 155996, 10, -4 }, { 105739, 10, -4 }, { 23692, 10, -3 }, { 147218, 10, -4 }, { 23521, 10, -4 }, { 15198, 10, -3 }, { 23521, 10, -4 }, { 105739, 10, -4 }, { 208388, 10, -4 }, { 114399, 10, -4 }, { 219978, 10, -4 }, { 100739, 10, -4 }, { 182697, 10, -4 }, { 97649, 10, -4 }, { 190787, 10, -4 }, { 110739, 10, -4 }, { 185787, 10, -4 }, { 105739, 10, -4 }, { 198877, 10, -4 }, { 116617, 10, -4 }, { 179909, 10, -4 }, { 32181, 10, -4 }, { 1486, 10, -3 }, { 1852, 10, -3 }, { 160641, 10, -4 }, { 14332, 10, -3 }, { 14698, 10, -3 }, { 32181, 10, -4 }, { 1486, 10, -3 }, { 1852, 10, -3 }, { 40841, 10, -4 }, { 1486, 10, -3 }, { 23521, 10, -4 }, { 169301, 10, -4 }, { 14332, 10, -3 }, { 15198, 10, -3 }, { 40841, 10, -4 }, { 1486, 10, -3 }, { 23521, 10, -4 }, { 114399, 10, -4 }, { 97079, 10, -4 }, { 210467, 10, -4 }, { 215819, 10, -4 }, { 49501, 10, -4 }, { 62, 10, -2 }, { 1852, 10, -3 }, { 177961, 10, -4 }, { 13466, 10, -3 }, { 14698, 10, -3 }, { 49501, 10, -4 }, { 62, 10, -2 }, { 1852, 10, -3 }, { 97079, 10, -4 }, { 22533, 10, -3 }, { 58162, 10, -4 }, { 62, 10, -2 }, { 23521, 10, -4 }, { 186621, 10, -4 }, { 13466, 10, -3 }, { 15198, 10, -3 }, { 58162, 10, -4 }, { 62, 10, -2 }, { 23521, 10, -4 }, { 105739, 10, -4 }, { 227409, 10, -4 }, { 149308, 10, -4 }, { 94615, 10, -4 }, { 178313, 10, -4 }, { 96679, 10, -4 }, { 196311, 10, -4 }, { 116863, 10, -4 }, { 188602, 10, -4 }, { 100215, 10, -4 }, { 203261, 10, -4 }, { 2662, 10, -3 }, { 15508, 10, -3 }, { 2662, 10, -3 }, { 111044, 10, -4 }, { 118326, 10, -4 }, { 185482, 10, -4 }, { 1782, 10, -2 }, { 36166, 10, -4 }, { 28196, 10, -4 }, { 1274, 10, -3 }, { 8754, 10, -4 }, { 13771, 10, -4 }, { 13771, 10, -4 }, { 164626, 10, -4 }, { 156655, 10, -4 }, { 141199, 10, -4 }, { 137214, 10, -4 }, { 142231, 10, -4 }, { 142231, 10, -4 }, { 36166, 10, -4 }, { 28196, 10, -4 }, { 1274, 10, -3 }, { 8754, 10, -4 }, { 13771, 10, -4 }, { 13771, 10, -4 }, { 36856, 10, -4 }, { 44826, 10, -4 }, { 16981, 10, -4 }, { 20966, 10, -4 }, { 2827, 10, -3 }, { 2827, 10, -3 }, { 165315, 10, -4 }, { 173286, 10, -4 }, { 145441, 10, -4 }, { 149426, 10, -4 }, { 15673, 10, -3 }, { 15673, 10, -3 }, { 36856, 10, -4 }, { 44826, 10, -4 }, { 16981, 10, -4 }, { 20966, 10, -4 }, { 2827, 10, -3 }, { 2827, 10, -3 }, { 97383, 10, -4 }, { 171897, 10, -4 }, { 83531, 10, -4 }, { 185418, 10, -4 }, { 9171, 10, -3 }, { 21453, 10, -3 }, { 53487, 10, -4 }, { 45516, 10, -4 }, { 4079, 10, -4 }, { 94, 10, -4 }, { 13771, 10, -4 }, { 13771, 10, -4 }, { 181946, 10, -4 }, { 173976, 10, -4 }, { 132539, 10, -4 }, { 128554, 10, -4 }, { 142231, 10, -4 }, { 142231, 10, -4 }, { 53487, 10, -4 }, { 45516, 10, -4 }, { 408, 10, -3 }, { 94, 10, -4 }, { 13771, 10, -4 }, { 13771, 10, -4 }, { 119769, 10, -4 }, { 9171, 10, -3 }, { 221267, 10, -4 }, { 229937, 10, -4 }, { 55062, 10, -4 }, { 63531, 10, -4 }, { 61262, 10, -4 }, { 0, 10, 0 }, { 62, 10, -2 }, { 124, 10, -2 }, { 2889, 10, -3 }, { 2662, 10, -3 }, { 18151, 10, -4 }, { 183521, 10, -4 }, { 191991, 10, -4 }, { 189721, 10, -4 }, { 12846, 10, -3 }, { 13466, 10, -3 }, { 14086, 10, -3 }, { 15735, 10, -3 }, { 15508, 10, -3 }, { 146611, 10, -4 }, { 55062, 10, -4 }, { 63531, 10, -4 }, { 61262, 10, -4 }, { 0, 10, 0 }, { 62, 10, -2 }, { 124, 10, -2 }, { 2889, 10, -3 }, { 26621, 10, -4 }, { 18151, 10, -4 } }, y { { 60762, 10, -4 }, { 46672, 10, -4 }, { 53717, 10, -4 }, { 85407, 10, -4 }, { 31537, 10, -4 }, { 67807, 10, -4 }, { 18936, 10, -4 }, { 88498, 10, -4 }, { 6148, 10, -4 }, { 68852, 10, -4 }, { 38582, 10, -4 }, { 101285, 10, -4 }, { 2463, 10, -4 }, { 52672, 10, -4 }, { 54762, 10, -4 }, { 6664, 10, -3 }, { 54884, 10, -4 }, { 5255, 10, -3 }, { 40794, 10, -4 }, { 131285, 10, -4 }, { 9666, 10, -4 }, { 63662, 10, -4 }, { 63737, 10, -4 }, { 187485, 10, -4 }, { 159948, 10, -4 }, { 101285, 10, -4 }, { 18936, 10, -4 }, { 116285, 10, -4 }, { 6065, 10, -4 }, { 75897, 10, -4 }, { 22026, 10, -4 }, { 85407, 10, -4 }, { 16148, 10, -4 }, { 75897, 10, -4 }, { 31537, 10, -4 }, { 91285, 10, -4 }, { 22026, 10, -4 }, { 67807, 10, -4 }, { 39627, 10, -4 }, { 68737, 10, -4 }, { 58737, 10, -4 }, { 72398, 10, -4 }, { 192485, 10, -4 }, { 182485, 10, -4 }, { 196145, 10, -4 }, { 164948, 10, -4 }, { 154948, 10, -4 }, { 168608, 10, -4 }, { 63737, 10, -4 }, { 48737, 10, -4 }, { 81058, 10, -4 }, { 187485, 10, -4 }, { 172485, 10, -4 }, { 204806, 10, -4 }, { 159948, 10, -4 }, { 144948, 10, -4 }, { 177268, 10, -4 }, { 106285, 10, -4 }, { 106285, 10, -4 }, { 9155, 10, -4 }, { 25628, 10, -4 }, { 68737, 10, -4 }, { 43737, 10, -4 }, { 89718, 10, -4 }, { 192485, 10, -4 }, { 167485, 10, -4 }, { 213466, 10, -4 }, { 164948, 10, -4 }, { 139948, 10, -4 }, { 185929, 10, -4 }, { 116285, 10, -4 }, { 22537, 10, -4 }, { 63737, 10, -4 }, { 33737, 10, -4 }, { 98378, 10, -4 }, { 187485, 10, -4 }, { 157485, 10, -4 }, { 222126, 10, -4 }, { 159948, 10, -4 }, { 129948, 10, -4 }, { 194589, 10, -4 }, { 121285, 10, -4 }, { 12756, 10, -4 }, { 43772, 10, -4 }, { 76867, 10, -4 }, { 2641, 10, -3 }, { 91531, 10, -4 }, { 13334, 10, -4 }, { 76867, 10, -4 }, { 37061, 10, -4 }, { 941, 10, -2 }, { 2641, 10, -3 }, { 58368, 10, -4 }, { 182116, 10, -4 }, { 154578, 10, -4 }, { 65089, 10, -4 }, { 61847, 10, -4 }, { 42345, 10, -4 }, { 45587, 10, -4 }, { 73487, 10, -4 }, { 73487, 10, -4 }, { 64563, 10, -4 }, { 57661, 10, -4 }, { 76383, 10, -4 }, { 68412, 10, -4 }, { 197235, 10, -4 }, { 197235, 10, -4 }, { 188311, 10, -4 }, { 181409, 10, -4 }, { 200131, 10, -4 }, { 19216, 10, -3 }, { 169697, 10, -4 }, { 169697, 10, -4 }, { 160774, 10, -4 }, { 153871, 10, -4 }, { 172593, 10, -4 }, { 164623, 10, -4 }, { 58988, 10, -4 }, { 58988, 10, -4 }, { 42911, 10, -4 }, { 49814, 10, -4 }, { 77073, 10, -4 }, { 85043, 10, -4 }, { 182736, 10, -4 }, { 182736, 10, -4 }, { 166659, 10, -4 }, { 173562, 10, -4 }, { 20082, 10, -3 }, { 208791, 10, -4 }, { 155198, 10, -4 }, { 155198, 10, -4 }, { 139122, 10, -4 }, { 146024, 10, -4 }, { 173283, 10, -4 }, { 181254, 10, -4 }, { 62143, 10, -4 }, { 12872, 10, -4 }, { 84349, 10, -4 }, { 3048, 10, -4 }, { 103185, 10, -4 }, { 31692, 10, -4 }, { 73487, 10, -4 }, { 73487, 10, -4 }, { 49563, 10, -4 }, { 42661, 10, -4 }, { 93704, 10, -4 }, { 85733, 10, -4 }, { 197235, 10, -4 }, { 197235, 10, -4 }, { 173311, 10, -4 }, { 166409, 10, -4 }, { 217451, 10, -4 }, { 209481, 10, -4 }, { 169697, 10, -4 }, { 169697, 10, -4 }, { 145774, 10, -4 }, { 138871, 10, -4 }, { 189914, 10, -4 }, { 181943, 10, -4 }, { 119385, 10, -4 }, { 119385, 10, -4 }, { 0, 10, 0 }, { 26686, 10, -4 }, { 58368, 10, -4 }, { 60637, 10, -4 }, { 69107, 10, -4 }, { 33737, 10, -4 }, { 27537, 10, -4 }, { 33737, 10, -4 }, { 95278, 10, -4 }, { 103748, 10, -4 }, { 101478, 10, -4 }, { 182116, 10, -4 }, { 184385, 10, -4 }, { 192855, 10, -4 }, { 157485, 10, -4 }, { 151285, 10, -4 }, { 157485, 10, -4 }, { 219026, 10, -4 }, { 227496, 10, -4 }, { 225226, 10, -4 }, { 154578, 10, -4 }, { 156848, 10, -4 }, { 165317, 10, -4 }, { 129948, 10, -4 }, { 123748, 10, -4 }, { 129948, 10, -4 }, { 191489, 10, -4 }, { 199958, 10, -4 }, { 197689, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 34, 35, 36, 37, 59, 61, 71, 72 }, aid2 { 58, 59, 60, 61, 58, 82, 60, 83, 6, 7, 8, 9, 38, 39, 26, 27, 71, 72, 82, 83 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 139, 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 20 }, { 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 9 }, { 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 '00000371F27FBE030000000000000000000000000001224000002040 00000000000000000000011E00100820000814E18006030003C007108840215650808000000002 000800800800408310020080000E40000F17229300C0F030020000000000000000000000000000 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/C18H24BN4O19P3.3C12H27N/c19-43(32,41-44(33,34)37- 5-7-11(26)13(28)15(39-7)22-3-1-9(24)20-17(22)30)42-45(35,36)38-6-8-12(27)14(29 )16(40-8)23-4-2-10(25)21-18(23)31;3*1-4-7-10-13(11-8-5-2)12-9-6-3/h1-4,7-8,11- 16,26-29H,5-6H2,(H,33,34)(H,35,36)(H,20,24,30)(H,21,25,31);3*4-12H2,1-3H3/q-1; ;;/p+1/t7-,8-,11-,12-,13-,14-,15-,16-;;;/m1.../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AIXPNFSPFNQKAI-WEGIYLEASA-O" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1260.6849403" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C54H106BN7O19P3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1261.2" }, { 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)(OP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OP( =O)([O-])OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)C CCC.CCCC[NH+](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)(OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C C(=O)NC2=O)O)O)OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O. CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](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 { 346, 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 "1260.6849403" } }, count { heavy-atom 84, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }