PC-Compounds ::= { { id { id cid 16150654 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h, h, 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, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 40, 40, 41, 42, 45, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 62, 63, 64, 65, 65, 66, 67, 68, 69, 71, 71, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 90, 90, 91, 91, 92, 93, 93, 94, 94, 95, 95, 96, 96, 97, 97, 98, 98, 99, 99, 100, 100, 101, 102, 103, 104, 105, 105, 106, 106, 107, 107, 108 }, aid2 { 43, 73, 44, 74, 43, 44, 11, 71, 12, 72, 9, 11, 13, 17, 10, 12, 14, 18, 11, 15, 19, 12, 16, 20, 43, 44, 21, 23, 22, 24, 25, 30, 26, 31, 27, 32, 28, 33, 34, 36, 35, 37, 22, 25, 26, 24, 27, 28, 29, 29, 38, 39, 40, 34, 41, 35, 42, 36, 45, 37, 46, 51, 52, 49, 50, 39, 47, 48, 41, 42, 53, 54, 47, 55, 48, 56, 57, 57, 55, 58, 56, 59, 58, 60, 59, 61, 54, 60, 61, 63, 64, 62, 67, 68, 65, 66, 63, 64, 69, 70, 66, 67, 68, 69, 70, 70, 75, 76, 77, 78, 79, 109, 110, 80, 111, 112, 81, 83, 82, 84, 85, 87, 86, 88, 89, 90, 89, 91, 93, 113, 94, 114, 95, 115, 96, 116, 97, 117, 98, 118, 99, 119, 100, 120, 121, 92, 105, 92, 122, 106, 101, 123, 102, 124, 101, 125, 102, 126, 103, 127, 104, 128, 103, 129, 104, 130, 131, 132, 133, 134, 107, 135, 108, 136, 108, 137, 138 }, order { single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 9, top 11, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 8, above 10, top 12, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 11, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 16, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 5, top 7, bottom 9, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 10, bottom 8, below 44, parity counterclockwise, 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 }, conformers { { x { { 77092, 10, -4 }, { 119765, 10, -4 }, { 61742, 10, -4 }, { 126955, 10, -4 }, { 57066, 10, -4 }, { 119611, 10, -4 }, { 70729, 10, -4 }, { 104751, 10, -4 }, { 62068, 10, -4 }, { 102306, 10, -4 }, { 62066, 10, -4 }, { 112355, 10, -4 }, { 79389, 10, -4 }, { 97389, 10, -4 }, { 62068, 10, -4 }, { 92364, 10, -4 }, { 70889, 10, -4 }, { 111847, 10, -4 }, { 52968, 10, -4 }, { 112015, 10, -4 }, { 79389, 10, -4 }, { 88328, 10, -4 }, { 88328, 10, -4 }, { 97389, 10, -4 }, { 70729, 10, -4 }, { 84316, 10, -4 }, { 8077, 10, -3 }, { 107856, 10, -4 }, { 70889, 10, -4 }, { 52968, 10, -4 }, { 77012, 10, -4 }, { 61909, 10, -4 }, { 120775, 10, -4 }, { 471, 10, -2 }, { 106967, 10, -4 }, { 52888, 10, -4 }, { 120856, 10, -4 }, { 82552, 10, -4 }, { 99229, 10, -4 }, { 61909, 10, -4 }, { 52888, 10, -4 }, { 66858, 10, -4 }, { 68435, 10, -4 }, { 11765, 10, -3 }, { 64681, 10, -4 }, { 116544, 10, -4 }, { 74725, 10, -4 }, { 77114, 10, -4 }, { 42579, 10, -4 }, { 128098, 10, -4 }, { 37953, 10, -4 }, { 97053, 10, -4 }, { 42754, 10, -4 }, { 56906, 10, -4 }, { 44894, 10, -4 }, { 65085, 10, -4 }, { 6709, 10, -3 }, { 35945, 10, -4 }, { 125461, 10, -4 }, { 35156, 10, -4 }, { 86748, 10, -4 }, { 56651, 10, -4 }, { 47986, 10, -4 }, { 56546, 10, -4 }, { 30892, 10, -4 }, { 37273, 10, -4 }, { 27387, 10, -4 }, { 2, 10, 0 }, { 27112, 10, -4 }, { 36743, 10, -4 }, { 52065, 10, -4 }, { 129198, 10, -4 }, { 87075, 10, -4 }, { 118465, 10, -4 }, { 538, 10, -2 }, { 42666, 10, -4 }, { 136454, 10, -4 }, { 136079, 10, -4 }, { 97274, 10, -4 }, { 113893, 10, -4 }, { 63194, 10, -4 }, { 35008, 10, -4 }, { 46136, 10, -4 }, { 40927, 10, -4 }, { 146041, 10, -4 }, { 133237, 10, -4 }, { 134122, 10, -4 }, { 145804, 10, -4 }, { 106558, 10, -4 }, { 103954, 10, -4 }, { 118337, 10, -4 }, { 113726, 10, -4 }, { 64928, 10, -4 }, { 2561, 10, -3 }, { 47871, 10, -4 }, { 31528, 10, -4 }, { 153297, 10, -4 }, { 140118, 10, -4 }, { 141378, 10, -4 }, { 152685, 10, -4 }, { 57266, 10, -4 }, { 23869, 10, -4 }, { 150965, 10, -4 }, { 149842, 10, -4 }, { 99861, 10, -4 }, { 120083, 10, -4 }, { 10603, 10, -3 }, { 116209, 10, -4 }, { 83358, 10, -4 }, { 87468, 10, -4 }, { 122443, 10, -4 }, { 112532, 10, -4 }, { 67944, 10, -4 }, { 36087, 10, -4 }, { 40311, 10, -4 }, { 45675, 10, -4 }, { 147487, 10, -4 }, { 127208, 10, -4 }, { 128178, 10, -4 }, { 147566, 10, -4 }, { 110091, 10, -4 }, { 124537, 10, -4 }, { 70753, 10, -4 }, { 20862, 10, -4 }, { 4312, 10, -3 }, { 30448, 10, -4 }, { 159241, 10, -4 }, { 138355, 10, -4 }, { 139933, 10, -4 }, { 158714, 10, -4 }, { 58342, 10, -4 }, { 18042, 10, -4 }, { 155464, 10, -4 }, { 154108, 10, -4 }, { 93704, 10, -4 }, { 126222, 10, -4 }, { 103624, 10, -4 }, { 119993, 10, -4 } }, y { { -20705, 10, -4 }, { 8889, 10, -4 }, { -22637, 10, -4 }, { 22588, 10, -4 }, { -1583, 10, -3 }, { 34587, 10, -4 }, { -2165, 10, -4 }, { 20495, 10, -4 }, { 2835, 10, -4 }, { 3068, 10, -3 }, { -7169, 10, -4 }, { 27706, 10, -4 }, { 2835, 10, -4 }, { 13043, 10, -4 }, { 12835, 10, -4 }, { 33979, 10, -4 }, { -1258, 10, -3 }, { 12786, 10, -4 }, { -2233, 10, -4 }, { 34917, 10, -4 }, { 12835, 10, -4 }, { 18182, 10, -4 }, { -2511, 10, -4 }, { 2627, 10, -4 }, { 17835, 10, -4 }, { 27274, 10, -4 }, { -13651, 10, -4 }, { 3099, 10, -4 }, { 2825, 10, -3 }, { 17904, 10, -4 }, { 44372, 10, -4 }, { -17858, 10, -4 }, { 18488, 10, -4 }, { 9883, 10, -4 }, { 4408, 10, -3 }, { -12649, 10, -4 }, { 2908, 10, -3 }, { -23973, 10, -4 }, { -15875, 10, -4 }, { 33528, 10, -4 }, { 2832, 10, -3 }, { 42574, 10, -4 }, { -15207, 10, -4 }, { 18924, 10, -4 }, { -27959, 10, -4 }, { -6389, 10, -4 }, { -30934, 10, -4 }, { -41362, 10, -4 }, { -12886, 10, -4 }, { 36928, 10, -4 }, { 5122, 10, -4 }, { 46982, 10, -4 }, { 30969, 10, -4 }, { 45646, 10, -4 }, { -23041, 10, -4 }, { -55231, 10, -4 }, { -381, 10, -2 }, { -4992, 10, -4 }, { 47275, 10, -4 }, { 23759, 10, -4 }, { 47704, 10, -4 }, { -38924, 10, -4 }, { -33045, 10, -4 }, { -49313, 10, -4 }, { 144, 10, -2 }, { 43406, 10, -4 }, { -10462, 10, -4 }, { -2136, 10, -4 }, { -20616, 10, -4 }, { -27061, 10, -4 }, { -24489, 10, -4 }, { 31744, 10, -4 }, { -23052, 10, -4 }, { -1283, 10, -4 }, { -34337, 10, -4 }, { -27905, 10, -4 }, { 38626, 10, -4 }, { 24488, 10, -4 }, { -21988, 10, -4 }, { -10463, 10, -4 }, { -37759, 10, -4 }, { -21474, 10, -4 }, { -40763, 10, -4 }, { -37754, 10, -4 }, { 35782, 10, -4 }, { 14901, 10, -4 }, { 4835, 10, -3 }, { 2682, 10, -3 }, { -1763, 10, -3 }, { -29232, 10, -4 }, { -19257, 10, -4 }, { -27966, 10, -4 }, { -47608, 10, -4 }, { -24891, 10, -4 }, { -50611, 10, -4 }, { -4117, 10, -3 }, { 42664, 10, -4 }, { 7646, 10, -4 }, { 55231, 10, -4 }, { 19564, 10, -4 }, { -54034, 10, -4 }, { -34739, 10, -4 }, { 52388, 10, -4 }, { 9977, 10, -4 }, { -38645, 10, -4 }, { -36024, 10, -4 }, { -46849, 10, -4 }, { -45529, 10, -4 }, { -28014, 10, -4 }, { -16864, 10, -4 }, { -6038, 10, -4 }, { 517, 10, -4 }, { -33776, 10, -4 }, { -15368, 10, -4 }, { -38641, 10, -4 }, { -41741, 10, -4 }, { 29753, 10, -4 }, { 13455, 10, -4 }, { 50113, 10, -4 }, { 32764, 10, -4 }, { -22724, 10, -4 }, { -19317, 10, -4 }, { -4973, 10, -3 }, { -20904, 10, -4 }, { -54596, 10, -4 }, { -47276, 10, -4 }, { 40901, 10, -4 }, { 1701, 10, -4 }, { 6126, 10, -3 }, { 21009, 10, -4 }, { -6014, 10, -3 }, { -36857, 10, -4 }, { 56654, 10, -4 }, { 5478, 10, -4 }, { -39371, 10, -4 }, { -35156, 10, -4 }, { -52563, 10, -4 }, { -50441, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wedge-down, wedge-down, 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 { 7, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 38, 38, 39, 40, 40, 41, 42, 45, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 62, 63, 64, 65, 65, 66, 67, 68, 69, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 82, 83, 84, 85, 86, 87, 88, 90, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 105, 106, 107 }, aid2 { 17, 18, 19, 20, 5, 6, 21, 23, 22, 24, 25, 30, 26, 31, 27, 32, 28, 33, 34, 36, 35, 37, 22, 25, 26, 24, 27, 28, 29, 29, 38, 39, 40, 34, 41, 35, 42, 36, 45, 37, 46, 51, 52, 49, 50, 39, 47, 48, 41, 42, 53, 54, 47, 55, 48, 56, 57, 57, 55, 58, 56, 59, 58, 60, 59, 61, 54, 60, 61, 63, 64, 62, 67, 68, 65, 66, 63, 64, 69, 70, 66, 67, 68, 69, 70, 70, 81, 83, 82, 84, 85, 87, 86, 88, 89, 90, 89, 91, 93, 94, 95, 96, 97, 98, 99, 100, 92, 105, 92, 106, 101, 102, 101, 102, 103, 104, 103, 104, 107, 108, 108 } } } } } }, 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 { 717, 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 6 }, { 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 0 }, { 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 6 }, { 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 '00000371E07F38000000000000000000000018300001020408103060 C1830408000000C15400001E00000000000E88A198023008C2000400A80320F20C000200002000 00088801A008980A26B280B11883300024C00108A80798E8F88FC0000200001000008000040000 200000000000000000'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 "(5S,64R)-5,64-bis(benzhydrylideneamino)-3,66-dioxahexatria contacyclo[66.7.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013 ,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032, 43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,6 1.069,74.077,78]octaheptaconta-1(75),7(27),8,10(47),11,13(51),14,16,18,20,22,2 4(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,5 4,56(61),57,68(76),69,71,73,77-tritriacontaene-4,65-dione" }, { 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 "(5S,64R)-5,64-bis[(diphenylmethylene)amino]-3,66-dioxahexa triacontacyclo[66.7.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49 .013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60. 032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.0 56,61.069,74.077,78]octaheptaconta-1(75),7(27),8,10(47),11,13(51),14,16,18,20, 22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49, 52,54,56(61),57,68(76),69,71,73,77-tritriacontaene-4,65-dione" }, { 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 "(5S,64R)-5,64-bis(benzhydrylideneamino)-3,66 -dioxahexatriacontacyclo[66.7.1.19,26.111,15.05,30< /SUP>.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,2 5.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,6 3.036,64.037,53.038,50.040,48.041,46.055,63.056,61.069,74.077,78]octaheptaconta-1(75),7(27),8,10(47),11,13(51),14,16,18,20,22,24( 28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54, 56(61),57,68(76),69,71,73,77-tritriacontaene-4,65-dione" }, { 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 "(5S,64R)-5,64-bis(benzhydrylideneamino)-3,66-dioxahexatria contacyclo[66.7.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013 ,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032, 43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,6 1.069,74.077,78]octaheptaconta-1(75),7(27),8,10(47),11,13(51),14,16,18,20,22,2 4(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,5 4,56(61),57,68(76),69,71,73,77-tritriacontaene-4,65-dione" }, { 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 "(5S,64R)-5,64-bis[(diphenylmethylidene)amino]-3,66-dioxahe xatriacontacyclo[66.7.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012, 49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,6 0.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63 .056,61.069,74.077,78]octaheptaconta-1(75),7(27),8,10(47),11,13(51),14,16,18,2 0,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,4 9,52,54,56(61),57,68(76),69,71,73,77-tritriacontaene-4,65-dione" }, { 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 "(5S,64R)-5,64-bis(benzhydrylideneamino)-3,66-dioxahexatria contacyclo[66.7.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013 ,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032, 43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,6 1.069,74.077,78]octaheptaconta-1(75),7(27),8,10(47),11,13(51),14,16,18,20,22,2 4(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,5 4,56(61),57,68(76),69,71,73,77-tritriacontaene-4,65-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C102H30N2O4/c105-95-101(103-93(30-15-5-1-6-16-30) 31-17-7-2-8-18-31)97-85-69-58-47-40-41-45-38-37-42-39-43(38)54-63-52(45)59-48( 41)50-49(47)60-57-61(50)72-70(59)86-74(63)76-65(54)56-46(39)55-64-53(42)62(51( 58)44(37)40)73(85)75(64)87-77-66(55)67(56)78-82-81(77)91(99(87,97)101)83-79(89 (97)71(60)69)68(57)80-84(83)92(82)100(88(76)78)98(86,90(72)80)102(100,104-94(3 2-19-9-3-10-20-32)33-21-11-4-12-22-33)96(106)108-28-35-26-29(27-107-95)25-34-2 3-13-14-24-36(34)35/h1-26H,27-28H2/t97?,98?,99?,100?,101-,102+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LAJNTQRJERXUST-PXPMFADISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 235, 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 "1347.22391228" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C102H30N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1347.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2=CC3=CC=CC=C3C(=C2)COC(=O)C4(C56C47C8=C9C2=C3C4=C%10C% 11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%16=C%16C%14=C%14C%13=C%13C%21=C%1 2C%10=C%10C3=C3C9=C7C7=C9C3=C%10C%21=C3C9=C9C7=C5C5=C(C%20=C%16C7=C%14C%10(C%1 33C%10(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C9=C57)C6=C%19C8=C%18C2=C4C%17=C%15 %11)N=C(C1=CC=CC=C1)C1=CC=CC=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C2=CC3=CC=CC=C3C(=C2)COC(=O)[C@@]4(C56C47C8=C9C2=C3C4=C% 10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%16=C%16C%14=C%14C%13=C%13C%21 =C%12C%10=C%10C3=C3C9=C7C7=C9C3=C%10C%21=C3C9=C9C7=C5C5=C(C%20=C%16C7=C%14C%10 (C%133[C@]%10(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C9=C57)C6=C%19C8=C%18C2=C4C% 17=C%15%11)N=C(C1=CC=CC=C1)C1=CC=CC=C1" }, { 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 { 773, 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 "1346.22055744" } }, count { heavy-atom 108, atom-chiral 6, atom-chiral-def 2, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }