PC-Compounds ::= { { id { id cid 70683606 }, 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 }, 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 }, radical { { aid 84, 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, 15, 16, 17, 20, 21, 23, 23, 23, 24, 24, 24, 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, 41, 41, 43, 43, 44, 44, 45, 45, 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, 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 }, aid2 { 10, 12, 16, 18, 11, 13, 17, 19, 12, 13, 22, 84, 34, 36, 35, 37, 30, 97, 31, 98, 32, 99, 33, 100, 38, 39, 40, 42, 107, 108, 46, 47, 36, 40, 41, 37, 42, 43, 40, 46, 103, 42, 47, 105, 48, 49, 50, 51, 52, 53, 54, 55, 56, 32, 34, 85, 33, 35, 86, 36, 87, 37, 88, 38, 89, 39, 90, 91, 92, 93, 94, 95, 96, 44, 101, 45, 102, 46, 104, 47, 106, 57, 109, 110, 58, 111, 112, 59, 113, 114, 60, 115, 116, 61, 117, 118, 62, 119, 120, 63, 121, 122, 64, 123, 124, 65, 125, 126, 66, 127, 128, 67, 129, 130, 68, 131, 132, 69, 133, 134, 70, 135, 136, 71, 137, 138, 72, 139, 140, 73, 141, 142, 74, 143, 144, 75, 145, 146, 76, 147, 148, 77, 149, 150, 78, 151, 152, 79, 153, 154, 80, 155, 156, 81, 157, 158, 82, 159, 160, 83, 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 }, 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, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 23, bottom 32, below 91, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 5, top 24, 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 }, conformers { { x { { 14893, 10, -3 }, { 180576, 10, -4 }, { 164753, 10, -4 }, { 130319, 10, -4 }, { 212277, 10, -4 }, { 111351, 10, -4 }, { 189676, 10, -4 }, { 104628, 10, -4 }, { 207277, 10, -4 }, { 143052, 10, -4 }, { 186454, 10, -4 }, { 154808, 10, -4 }, { 174698, 10, -4 }, { 139549, 10, -4 }, { 219525, 10, -4 }, { 15702, 10, -3 }, { 188666, 10, -4 }, { 14084, 10, -3 }, { 172486, 10, -4 }, { 122229, 10, -4 }, { 253409, 10, -4 }, { 163708, 10, -4 }, { 122229, 10, -4 }, { 224878, 10, -4 }, { 130889, 10, -4 }, { 236467, 10, -4 }, { 176715, 10, -4 }, { 176715, 10, -4 }, { 4001, 10, -3 }, { 117229, 10, -4 }, { 199187, 10, -4 }, { 114139, 10, -4 }, { 207277, 10, -4 }, { 127229, 10, -4 }, { 202277, 10, -4 }, { 122229, 10, -4 }, { 215367, 10, -4 }, { 133107, 10, -4 }, { 196399, 10, -4 }, { 130889, 10, -4 }, { 113569, 10, -4 }, { 226957, 10, -4 }, { 232309, 10, -4 }, { 113569, 10, -4 }, { 24182, 10, -3 }, { 122229, 10, -4 }, { 243899, 10, -4 }, { 185375, 10, -4 }, { 168055, 10, -4 }, { 176715, 10, -4 }, { 185375, 10, -4 }, { 168055, 10, -4 }, { 176715, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 194036, 10, -4 }, { 159395, 10, -4 }, { 168055, 10, -4 }, { 194036, 10, -4 }, { 159395, 10, -4 }, { 168055, 10, -4 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 202696, 10, -4 }, { 150734, 10, -4 }, { 168055, 10, -4 }, { 202696, 10, -4 }, { 150734, 10, -4 }, { 168055, 10, -4 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 211356, 10, -4 }, { 142074, 10, -4 }, { 159395, 10, -4 }, { 211356, 10, -4 }, { 142074, 10, -4 }, { 159395, 10, -4 }, { 74651, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 165798, 10, -4 }, { 111105, 10, -4 }, { 194803, 10, -4 }, { 113169, 10, -4 }, { 212801, 10, -4 }, { 133353, 10, -4 }, { 205092, 10, -4 }, { 116705, 10, -4 }, { 219751, 10, -4 }, { 127534, 10, -4 }, { 134816, 10, -4 }, { 201972, 10, -4 }, { 19469, 10, -3 }, { 113873, 10, -4 }, { 188387, 10, -4 }, { 100021, 10, -4 }, { 201908, 10, -4 }, { 108199, 10, -4 }, { 23102, 10, -3 }, { 136259, 10, -4 }, { 108199, 10, -4 }, { 237756, 10, -4 }, { 246427, 10, -4 }, { 156372, 10, -4 }, { 188018, 10, -4 }, { 189361, 10, -4 }, { 18139, 10, -3 }, { 17204, 10, -3 }, { 16407, 10, -3 }, { 178836, 10, -4 }, { 182821, 10, -4 }, { 189361, 10, -4 }, { 18139, 10, -3 }, { 17204, 10, -3 }, { 16407, 10, -3 }, { 178836, 10, -4 }, { 182821, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 19005, 10, -3 }, { 198021, 10, -4 }, { 155409, 10, -4 }, { 16338, 10, -3 }, { 165934, 10, -4 }, { 161949, 10, -4 }, { 19005, 10, -3 }, { 198021, 10, -4 }, { 155409, 10, -4 }, { 16338, 10, -3 }, { 165934, 10, -4 }, { 161949, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 206681, 10, -4 }, { 198711, 10, -4 }, { 15472, 10, -3 }, { 146749, 10, -4 }, { 170175, 10, -4 }, { 174161, 10, -4 }, { 206681, 10, -4 }, { 198711, 10, -4 }, { 15472, 10, -3 }, { 146749, 10, -4 }, { 170175, 10, -4 }, { 174161, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 208256, 10, -4 }, { 216725, 10, -4 }, { 214456, 10, -4 }, { 138974, 10, -4 }, { 136705, 10, -4 }, { 145174, 10, -4 }, { 156295, 10, -4 }, { 154025, 10, -4 }, { 162495, 10, -4 }, { 208256, 10, -4 }, { 216725, 10, -4 }, { 214456, 10, -4 }, { 138974, 10, -4 }, { 136705, 10, -4 }, { 145174, 10, -4 }, { 156295, 10, -4 }, { 154025, 10, -4 }, { 162495, 10, -4 }, { 71551, 10, -4 }, { 80021, 10, -4 }, { 77751, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 1959, 10, -3 }, { 17321, 10, -4 }, { 2579, 10, -3 } }, 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 }, { 52672, 10, -4 }, { 54762, 10, -4 }, { 101285, 10, -4 }, { 2463, 10, -4 }, { 6664, 10, -3 }, { 5255, 10, -3 }, { 54884, 10, -4 }, { 40794, 10, -4 }, { 131285, 10, -4 }, { 9666, 10, -4 }, { 63662, 10, -4 }, { 101285, 10, -4 }, { 18936, 10, -4 }, { 116285, 10, -4 }, { 6065, 10, -4 }, { 186655, 10, -4 }, { 251773, 10, -4 }, { 143571, 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 }, { 106285, 10, -4 }, { 106285, 10, -4 }, { 9155, 10, -4 }, { 25628, 10, -4 }, { 116285, 10, -4 }, { 22537, 10, -4 }, { 121285, 10, -4 }, { 12756, 10, -4 }, { 191655, 10, -4 }, { 191655, 10, -4 }, { 176655, 10, -4 }, { 256773, 10, -4 }, { 256773, 10, -4 }, { 241773, 10, -4 }, { 148571, 10, -4 }, { 148571, 10, -4 }, { 133571, 10, -4 }, { 186655, 10, -4 }, { 186655, 10, -4 }, { 171655, 10, -4 }, { 251773, 10, -4 }, { 251773, 10, -4 }, { 236773, 10, -4 }, { 143571, 10, -4 }, { 143571, 10, -4 }, { 128571, 10, -4 }, { 191655, 10, -4 }, { 191655, 10, -4 }, { 161655, 10, -4 }, { 256773, 10, -4 }, { 256773, 10, -4 }, { 226773, 10, -4 }, { 148571, 10, -4 }, { 148571, 10, -4 }, { 118571, 10, -4 }, { 186655, 10, -4 }, { 186655, 10, -4 }, { 156655, 10, -4 }, { 251773, 10, -4 }, { 251773, 10, -4 }, { 221773, 10, -4 }, { 143571, 10, -4 }, { 143571, 10, -4 }, { 113571, 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 }, { 65089, 10, -4 }, { 61847, 10, -4 }, { 42345, 10, -4 }, { 45587, 10, -4 }, { 62143, 10, -4 }, { 12872, 10, -4 }, { 84349, 10, -4 }, { 3048, 10, -4 }, { 103185, 10, -4 }, { 31692, 10, -4 }, { 119385, 10, -4 }, { 119385, 10, -4 }, { 0, 10, 0 }, { 26686, 10, -4 }, { 72806, 10, -4 }, { 58716, 10, -4 }, { 196404, 10, -4 }, { 196404, 10, -4 }, { 196404, 10, -4 }, { 196404, 10, -4 }, { 170828, 10, -4 }, { 177731, 10, -4 }, { 261523, 10, -4 }, { 261523, 10, -4 }, { 261523, 10, -4 }, { 261523, 10, -4 }, { 235947, 10, -4 }, { 24285, 10, -3 }, { 153321, 10, -4 }, { 153321, 10, -4 }, { 153321, 10, -4 }, { 153321, 10, -4 }, { 127745, 10, -4 }, { 134648, 10, -4 }, { 181905, 10, -4 }, { 181905, 10, -4 }, { 181905, 10, -4 }, { 181905, 10, -4 }, { 177481, 10, -4 }, { 170578, 10, -4 }, { 247024, 10, -4 }, { 247024, 10, -4 }, { 247024, 10, -4 }, { 247024, 10, -4 }, { 242599, 10, -4 }, { 235697, 10, -4 }, { 138822, 10, -4 }, { 138822, 10, -4 }, { 138822, 10, -4 }, { 138822, 10, -4 }, { 134397, 10, -4 }, { 127495, 10, -4 }, { 196404, 10, -4 }, { 196404, 10, -4 }, { 196404, 10, -4 }, { 196404, 10, -4 }, { 155828, 10, -4 }, { 162731, 10, -4 }, { 261523, 10, -4 }, { 261523, 10, -4 }, { 261523, 10, -4 }, { 261523, 10, -4 }, { 220947, 10, -4 }, { 22785, 10, -3 }, { 153321, 10, -4 }, { 153321, 10, -4 }, { 153321, 10, -4 }, { 153321, 10, -4 }, { 112745, 10, -4 }, { 119648, 10, -4 }, { 181285, 10, -4 }, { 183555, 10, -4 }, { 192024, 10, -4 }, { 192024, 10, -4 }, { 183555, 10, -4 }, { 181285, 10, -4 }, { 162024, 10, -4 }, { 153555, 10, -4 }, { 151285, 10, -4 }, { 246404, 10, -4 }, { 248673, 10, -4 }, { 257143, 10, -4 }, { 257143, 10, -4 }, { 248673, 10, -4 }, { 246404, 10, -4 }, { 227143, 10, -4 }, { 218673, 10, -4 }, { 216404, 10, -4 }, { 138202, 10, -4 }, { 140471, 10, -4 }, { 148941, 10, -4 }, { 148941, 10, -4 }, { 140471, 10, -4 }, { 138202, 10, -4 }, { 118941, 10, -4 }, { 110471, 10, -4 }, { 108202, 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 { 23, 23, 24, 24, 25, 25, 26, 26, 30, 31, 32, 33, 34, 35, 36, 37, 41, 43, 44, 45 }, aid2 { 40, 41, 42, 43, 40, 46, 42, 47, 6, 7, 8, 9, 38, 39, 23, 24, 44, 45, 46, 47 } } } } } }, 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 { 14, 10, 2 } }, { 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 22 }, { 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 '00000371F27FBE030000000000000000000000000001224000002040 00000000000000000000011E00100820000814E18006030003C007108840215650808000000002 000800000800408310020080000E40000F17229300C0F030020000000000000000000000000000 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/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 "PTBAUXZEVZCWOK-WEGIYLEASA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1259.6771153" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C54H105BN7O19P3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1260.2" }, { 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.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(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=CC(=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.CCCCN(C CCC)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 { 337, 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 "1259.6771153" } }, 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 } } }