PC-Compounds ::= { { id { id cid 44606374 }, 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, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306 }, element { o, o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 34, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 44, 45, 46, 46, 47, 48, 48, 49, 50, 55, 55, 56, 56, 57, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 72, 73, 74, 75, 75, 76, 77, 78, 79, 81, 81, 81, 82, 82, 82, 83, 83, 83, 84, 84, 84, 85, 85, 86, 86, 87, 87, 88, 88, 89, 89, 90, 90, 91, 92, 93, 93, 94, 94, 95, 95, 96, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 112, 112, 113, 113, 113, 114, 114, 114, 115, 115, 115, 116, 116, 116, 117, 117, 118, 118, 119, 119, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 123, 124, 124, 124, 125, 125, 126, 126, 127, 127, 128, 128, 131, 131, 131, 132, 132, 132, 133, 133, 133, 134, 134, 134, 135, 135, 135, 136, 136, 136, 137, 137, 137, 138, 138, 138, 139, 139, 139, 140, 140, 140, 141, 141, 141, 142, 142, 142, 143, 143, 143, 144, 144, 144, 145, 145, 145, 146, 146, 146, 147, 147, 147, 148, 148, 148, 149, 149, 149, 150, 150, 150, 151, 151, 151, 152, 152, 152, 153, 153, 153, 154, 154, 154, 155, 155, 155, 156, 156, 156, 157, 157, 157, 158, 158, 158, 159, 159, 159, 160, 160, 160, 161, 161, 161, 162, 162, 162, 163, 163, 163, 164, 164, 164, 165, 165, 165, 166, 166, 166, 167, 167, 167, 168, 168, 168, 169, 169, 169, 170, 170, 170 }, aid2 { 51, 81, 52, 82, 53, 83, 54, 84, 51, 52, 53, 54, 99, 107, 100, 108, 101, 109, 102, 110, 129, 143, 144, 130, 145, 146, 17, 19, 21, 25, 18, 20, 22, 26, 19, 23, 27, 20, 24, 28, 51, 53, 52, 54, 29, 31, 30, 32, 33, 38, 34, 39, 35, 40, 36, 41, 42, 44, 43, 45, 30, 33, 34, 32, 35, 36, 37, 37, 46, 47, 48, 42, 49, 43, 50, 44, 55, 45, 56, 61, 62, 59, 60, 47, 57, 58, 49, 50, 63, 64, 57, 65, 58, 66, 67, 67, 65, 68, 66, 69, 68, 70, 69, 71, 64, 70, 71, 73, 74, 72, 77, 78, 75, 76, 73, 74, 79, 80, 76, 77, 78, 79, 80, 80, 85, 171, 172, 86, 173, 174, 87, 175, 176, 88, 177, 178, 89, 91, 90, 92, 93, 94, 95, 96, 92, 97, 91, 98, 179, 180, 101, 181, 99, 182, 102, 183, 100, 184, 105, 106, 103, 104, 103, 104, 185, 186, 111, 112, 113, 187, 188, 114, 189, 190, 115, 191, 192, 116, 193, 194, 117, 118, 119, 120, 121, 195, 196, 122, 197, 198, 123, 199, 200, 124, 201, 202, 125, 203, 126, 204, 127, 205, 128, 206, 131, 207, 208, 132, 209, 210, 133, 211, 212, 134, 213, 214, 129, 215, 129, 216, 130, 217, 130, 218, 135, 219, 220, 136, 221, 222, 137, 223, 224, 138, 225, 226, 139, 227, 228, 140, 229, 230, 141, 231, 232, 142, 233, 234, 147, 235, 236, 148, 237, 238, 149, 239, 240, 150, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 151, 255, 256, 152, 257, 258, 153, 259, 260, 154, 261, 262, 155, 263, 264, 156, 265, 266, 157, 267, 268, 158, 269, 270, 159, 271, 272, 160, 273, 274, 161, 275, 276, 162, 277, 278, 163, 279, 280, 164, 281, 282, 165, 283, 284, 166, 285, 286, 167, 287, 288, 168, 289, 290, 169, 291, 292, 170, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306 }, order { 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, 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, single, single, double, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, triple, triple, single, single, double, double, 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, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 17, top 19, bottom 21, below 25, parity any, type tetrahedral }, tetrahedral { center 16, above 18, top 20, bottom 22, below 26, parity any, type tetrahedral }, tetrahedral { center 17, above 15, top 19, bottom 23, below 27, parity any, type tetrahedral }, tetrahedral { center 18, above 16, top 20, bottom 24, below 28, parity any, type tetrahedral }, tetrahedral { center 19, above 15, top 17, bottom 51, below 53, parity any, type tetrahedral }, tetrahedral { center 20, above 16, top 18, bottom 52, below 54, parity any, 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, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306 }, conformers { { x { { 17963, 10, -3 }, { 225086, 10, -4 }, { 150762, 10, -4 }, { 221612, 10, -4 }, { 164662, 10, -4 }, { 231251, 10, -4 }, { 165032, 10, -4 }, { 233531, 10, -4 }, { 116555, 10, -4 }, { 238717, 10, -4 }, { 113821, 10, -4 }, { 205031, 10, -4 }, { 231149, 10, -4 }, { 257322, 10, -4 }, { 175062, 10, -4 }, { 209084, 10, -4 }, { 166402, 10, -4 }, { 206639, 10, -4 }, { 166399, 10, -4 }, { 216688, 10, -4 }, { 183722, 10, -4 }, { 201722, 10, -4 }, { 166402, 10, -4 }, { 196697, 10, -4 }, { 175222, 10, -4 }, { 21618, 10, -3 }, { 157302, 10, -4 }, { 216348, 10, -4 }, { 183722, 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{ 250405, 10, -4 }, { 88016, 10, -4 }, { 248566, 10, -4 }, { 82547, 10, -4 }, { 181193, 10, -4 }, { 78047, 10, -4 }, { 246234, 10, -4 }, { 72578, 10, -4 }, { 178862, 10, -4 }, { 73746, 10, -4 }, { 25349, 10, -3 }, { 6691, 10, -3 }, { 169274, 10, -4 }, { 225031, 10, -4 }, { 241059, 10, -4 }, { 267035, 10, -4 }, { 254526, 10, -4 }, { 63778, 10, -4 }, { 251159, 10, -4 }, { 56942, 10, -4 }, { 166943, 10, -4 }, { 59477, 10, -4 }, { 258415, 10, -4 }, { 51274, 10, -4 }, { 157355, 10, -4 }, { 49508, 10, -4 }, { 256083, 10, -4 }, { 41305, 10, -4 }, { 155024, 10, -4 }, { 45207, 10, -4 }, { 263339, 10, -4 }, { 35637, 10, -4 }, { 145437, 10, -4 }, { 35238, 10, -4 }, { 261008, 10, -4 }, { 25668, 10, -4 }, { 143105, 10, -4 }, { 30938, 10, -4 }, { 268263, 10, -4 }, { 2, 10, 0 }, { 133518, 10, -4 }, { 184543, 10, -4 }, { 189916, 10, -4 }, { 229417, 10, -4 }, { 218792, 10, -4 }, { 150735, 10, -4 }, { 143539, 10, -4 }, { 232288, 10, -4 }, { 234555, 10, -4 }, { 210523, 10, -4 }, { 221186, 10, -4 }, { 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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 { 15, 16, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 34, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 44, 45, 46, 46, 47, 48, 48, 49, 50, 55, 55, 56, 56, 57, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 72, 73, 74, 75, 75, 76, 77, 78, 79, 85, 85, 86, 86, 87, 87, 88, 88, 89, 90, 93, 94, 95, 96, 99, 100, 101, 102, 111, 111, 112, 112, 117, 118, 119, 120, 125, 126, 127, 128 }, aid2 { 25, 26, 27, 28, 51, 52, 29, 31, 30, 32, 33, 38, 34, 39, 35, 40, 36, 41, 42, 44, 43, 45, 30, 33, 34, 32, 35, 36, 37, 37, 46, 47, 48, 42, 49, 43, 50, 44, 55, 45, 56, 61, 62, 59, 60, 47, 57, 58, 49, 50, 63, 64, 57, 65, 58, 66, 67, 67, 65, 68, 66, 69, 68, 70, 69, 71, 64, 70, 71, 73, 74, 72, 77, 78, 75, 76, 73, 74, 79, 80, 76, 77, 78, 79, 80, 80, 89, 91, 90, 92, 93, 94, 95, 96, 92, 91, 101, 99, 102, 100, 103, 104, 103, 104, 117, 118, 119, 120, 125, 126, 127, 128, 129, 129, 130, 130 } } } } } }, 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 { 837, 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 14 }, { 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 62 }, { 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 '00000371F07F3C000000000000000000000018300001020408103060 C1830408000000015400001E00000000000E0CA1980632CE83000400C81224D248088208002122 000888010E6C880C2736CCB19B863828E5E01548E807D8E8FC8FC8000308001000009000061000 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 "bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriac ontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014, 18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,6 2.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73 .026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),2 5,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61 ),57,68,71,73-hentriacontaene-5,64-dicarboxylate" }, { 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 "69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3 ,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47 .012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59. 031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.0 55,63.056,61.015,73.026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,1 6,18,20,22,24(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),57,68,71,73-hentriacontaene-5,64-dicarboxylic acid bis[(3,5-didodecoxyphenyl)methyl] ester" }, { 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 "bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriac ontacyclo[66.2.2.29,11.05,30.06,30.06,44 .07,27.08,45.010,47.012,49.0 13,51.014,18.016,25.017,22.01 9,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.0 34,42.035,39.036,63.036,64.03 7,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(7 0),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(6 2),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,71,73-hentriacontae ne-5,64-dicarboxylate" }, { 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 "bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-dioxo-3,66-dioxapentatriac ontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014, 18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,6 2.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73 .026,74]tetraheptaconta-1(70),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),2 5,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61 ),57,68,71,73-hentriacontaene-5,64-dicarboxylate" }, { 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 "bis[(3,5-didodecoxyphenyl)methyl] 69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-bis(oxidanylidene)-3,66-di oxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,4 9.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60 .032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63. 056,61.015,73.026,74]tetraheptaconta-1(70),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),57,68,71,73-hentriacontaene-5,64-dicarboxylate" }, { 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 "69,71-bis[2-[4-(dimethylamino)phenyl]ethynyl]-4,65-diketo- 3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,4 7.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59 .031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46. 055,63.056,61.015,73.026,74]tetraheptaconta-1(70),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(4 6),44,49,52,54,56(61),57,68,71,73-hentriacontaene-5,64-dicarboxylic acid bis(3,5-dilauryloxybenzyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C156H136N2O12/c1-9-13-17-21-25-29-33-37-41-45-61- 163-87-65-79(66-88(71-87)164-62-46-42-38-34-30-26-22-18-14-10-2)73-167-147(159 )155-149(161)169-75-83-69-82(56-50-78-53-59-86(60-54-78)158(7)8)84(70-81(83)55 -49-77-51-57-85(58-52-77)157(5)6)76-170-150(162)156(148(160)168-74-80-67-89(16 5-63-47-43-39-35-31-27-23-19-15-11-3)72-90(68-80)166-64-48-44-40-36-32-28-24-2 0-16-12-4)152-140-124-113-102-95-94-98-91-92-97-93-96(91)107-116-105(98)112-10 1(94)103-104(102)115-111-114(103)125-123(112)139-127(116)129-118(107)109-100(9 3)110-119-108(97)117(106(113)99(92)95)128(140)130(119)142-132-121(110)120(109) 131-135-136(132)146(154(142,152)156)138-134(144(152)126(115)124)122(111)133-13 7(138)145(135)153(155,141(129)131)151(139,155)143(125)133/h51-54,57-60,65-72H, 9-48,61-64,73-76H2,1-8H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VPFGZSNRBHFMKT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 429, 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 "2230.01268261" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C156H136N2O12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2230.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC4=CC(=C(COC(= O)C5(C67C58C9=C1C5=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C %18=C%18C%16=C%16C%15=C%15C22C33C%16=C%16C%18=C%22C(=C%18C%16=C3C3=C%16C2=C2C% 15=C%14C%12=C%12C%10=C%10C1=C8C(=C%16C%10=C%122)C3=C%186)C7=C%21C9=C%20C5=C%11 C%19=C%17%13)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)C=C4C#CC1=CC=C(C =C1)N(C)C)C#CC1=CC=C(C=C1)N(C)C)OCCCCCCCCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC4=CC(=C(COC(= O)C5(C67C58C9=C1C5=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C %18=C%18C%16=C%16C%15=C%15C22C33C%16=C%16C%18=C%22C(=C%18C%16=C3C3=C%16C2=C2C% 15=C%14C%12=C%12C%10=C%10C1=C8C(=C%16C%10=C%122)C3=C%186)C7=C%21C9=C%20C5=C%11 C%19=C%17%13)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)C=C4C#CC1=CC=C(C =C1)N(C)C)C#CC1=CC=C(C=C1)N(C)C)OCCCCCCCCCCCC" }, { 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 { 149, 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 "2229.00932778" } }, count { heavy-atom 170, atom-chiral 6, atom-chiral-def 0, atom-chiral-undef 6, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }