PC-Compounds ::= { { id { id cid 16155607 }, 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 }, element { 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 34, 35, 36, 37, 38, 39, 39, 40, 41, 41, 42, 43, 44, 45, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 62, 62, 63, 64, 64, 65, 65, 66, 66, 66, 67, 67, 67, 68, 69, 70, 71, 72, 72, 73, 74, 75, 76, 77, 79, 79, 79, 80, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 85, 86, 86, 87, 88, 89, 89, 90, 90, 91, 91, 92, 92, 93, 93, 94, 94, 95, 95, 96, 96, 97, 98, 99, 99, 100, 100, 101, 102, 103, 104, 105, 105, 106, 106, 107, 107, 108, 108, 109, 109, 110, 110, 111, 112, 113, 113, 114, 114, 115, 116, 117, 117, 118, 118, 119, 119, 120, 120, 121, 121, 122, 122, 123, 124, 125, 126, 127, 127, 128, 128, 129, 129, 130, 130, 131, 131, 132, 132, 133, 133, 134, 134, 135, 135, 136, 136, 137, 137, 138, 138, 139, 139, 140, 140, 141, 141, 142, 142, 143, 143, 144, 144, 145, 146, 147, 148, 149, 150, 151, 151, 152, 152, 153, 153, 154, 154, 155, 155, 156, 156, 157, 157, 158, 158, 159, 160, 161, 162, 163, 163, 164, 164, 165, 165, 166, 166, 167, 167, 168, 168, 169, 169, 170, 170, 171, 171, 172, 172, 173, 174 }, aid2 { 43, 81, 44, 82, 101, 109, 201, 102, 110, 202, 103, 115, 104, 116, 125, 141, 217, 126, 142, 218, 123, 143, 124, 144, 14, 16, 17, 18, 13, 15, 19, 23, 15, 20, 24, 16, 25, 26, 31, 43, 32, 44, 21, 27, 22, 28, 21, 29, 22, 30, 22, 35, 39, 36, 40, 33, 41, 34, 42, 33, 37, 34, 38, 35, 37, 36, 38, 66, 175, 176, 67, 177, 178, 45, 46, 49, 50, 47, 48, 40, 51, 52, 42, 53, 54, 179, 180, 47, 57, 48, 58, 55, 56, 55, 59, 56, 60, 59, 61, 60, 61, 57, 62, 58, 63, 64, 65, 68, 69, 70, 71, 72, 63, 73, 74, 68, 70, 69, 71, 79, 181, 182, 80, 183, 184, 73, 74, 75, 76, 75, 76, 77, 78, 77, 78, 78, 83, 185, 186, 84, 187, 188, 89, 90, 91, 92, 85, 86, 87, 88, 87, 189, 88, 190, 191, 192, 93, 193, 94, 194, 95, 195, 96, 196, 97, 197, 97, 198, 98, 199, 98, 200, 99, 100, 101, 103, 102, 104, 105, 106, 107, 108, 111, 203, 112, 204, 113, 205, 114, 206, 111, 117, 112, 118, 207, 208, 115, 209, 116, 210, 119, 120, 121, 123, 122, 124, 125, 127, 126, 128, 131, 132, 133, 134, 129, 130, 135, 136, 137, 138, 139, 140, 145, 211, 146, 212, 151, 213, 152, 214, 153, 215, 154, 216, 147, 219, 148, 220, 155, 221, 156, 222, 157, 223, 158, 224, 147, 149, 148, 150, 145, 149, 146, 150, 225, 226, 227, 228, 163, 164, 159, 229, 159, 230, 160, 231, 160, 232, 161, 233, 161, 234, 162, 235, 162, 236, 237, 238, 239, 240, 165, 166, 167, 168, 169, 241, 170, 242, 171, 243, 172, 244, 173, 245, 173, 246, 174, 247, 174, 248, 249, 250 }, order { double, single, double, single, single, single, single, single, single, single, single, double, single, double, 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, double, single, double, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 15, bottom 19, below 23, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 15, bottom 20, below 24, parity any, type tetrahedral }, tetrahedral { center 16, above 11, top 14, bottom 32, below 44, 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 }, conformers { { x { { 101953, 10, -4 }, { 165953, 10, -4 }, { 63134, 10, -4 }, { 21892, 10, -3 }, { 7947, 10, -3 }, { 21014, 10, -3 }, { 69088, 10, -4 }, { 227736, 10, -4 }, { 52689, 10, -4 }, { 236423, 10, -4 }, { 139777, 10, -4 }, { 117529, 10, -4 }, { 12619, 10, -3 }, { 140219, 10, -4 }, { 117527, 10, -4 }, { 14865, 10, -3 }, { 12635, 10, -3 }, { 143789, 10, -4 }, { 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10, -4 }, { 87362, 10, -4 }, { -5557, 10, -4 }, { -19053, 10, -4 }, { 62014, 10, -4 }, { 88592, 10, -4 }, { 50093, 10, -4 }, { 65618, 10, -4 }, { 64159, 10, -4 }, { 39367, 10, -4 }, { 63587, 10, -4 }, { 79112, 10, -4 }, { 71746, 10, -4 }, { 46953, 10, -4 }, { 78097, 10, -4 }, { 63143, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, 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, 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 { 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 13, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 33, 34, 35, 36, 37, 38, 39, 39, 40, 41, 41, 42, 45, 45, 46, 46, 47, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 58, 59, 60, 61, 62, 62, 63, 64, 64, 65, 65, 68, 69, 70, 71, 72, 72, 73, 74, 75, 76, 77, 81, 81, 82, 82, 83, 83, 84, 84, 85, 86, 89, 90, 91, 92, 93, 94, 95, 96, 99, 99, 100, 100, 101, 102, 105, 106, 109, 109, 110, 110, 115, 116, 117, 118, 119, 120, 121, 121, 122, 122, 125, 126, 127, 127, 128, 128, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 141, 142, 142, 143, 144, 151, 152, 153, 154, 155, 156, 157, 158, 163, 163, 164, 164, 165, 166, 167, 168, 169, 170, 171, 172 }, aid2 { 101, 109, 102, 110, 103, 115, 104, 116, 125, 141, 126, 142, 123, 143, 124, 144, 23, 24, 44, 21, 27, 22, 28, 21, 29, 22, 30, 22, 35, 39, 36, 40, 33, 41, 34, 42, 33, 37, 34, 38, 35, 37, 36, 38, 45, 46, 49, 50, 47, 48, 40, 51, 52, 42, 53, 54, 47, 57, 48, 58, 55, 56, 55, 59, 56, 60, 59, 61, 60, 61, 57, 62, 58, 63, 64, 65, 68, 69, 70, 71, 72, 63, 73, 74, 68, 70, 69, 71, 73, 74, 75, 76, 75, 76, 77, 78, 77, 78, 78, 89, 90, 91, 92, 85, 86, 87, 88, 87, 88, 93, 94, 95, 96, 97, 97, 98, 98, 101, 103, 102, 104, 105, 106, 111, 112, 111, 117, 112, 118, 119, 120, 123, 124, 125, 126, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 151, 152, 153, 154, 147, 148, 155, 156, 157, 158, 147, 149, 148, 150, 149, 150, 159, 159, 160, 160, 161, 161, 162, 162, 165, 166, 167, 168, 169, 170, 171, 172, 173, 173, 174, 174 } } } } } }, 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 { 785, 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 4 }, { 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 12 }, { 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 '00000371F07FC0000000000000000000000018300001E3C78F163060 C183060800000001FE00001C00100000000E08C11E0430C0F2C99000A003346344008280202102 200899203064980820E2C0D1D1842408609000C8C8071080C00FC8000200001000009000040000 200001000008000000'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 "N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)pheny l]-1-[65-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminomethy l]-5-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011 ,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024, 35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,6 4.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58) ,20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62), 59,69(73),70-hentriacontaenyl]methanimine" }, { 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 "N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)pheny l]-1-[65-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminomethy l]-5-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011 ,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024, 35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,6 4.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58) ,20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62), 59,69(73),70-hentriacontaenyl]methanimine" }, { 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 "N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-y l)phenyl]-1-[65-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]imi nomethyl]-5-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020, 56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049, 54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24 ,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentria contaenyl]methanimine" }, { 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 "N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)pheny l]-1-[65-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminomethy l]-5-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011 ,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024, 35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,6 4.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58) ,20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62), 59,69(73),70-hentriacontaenyl]methanimine" }, { 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 "N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)pheny l]-1-[65-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]iminomethy l]-5-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011 ,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024, 35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,6 4.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58) ,20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62), 59,69(73),70-hentriacontaenyl]methanimine" }, { 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 "[4-(10,15,20-triphenyl-21,23-dihydroporphin-5-yl)phenyl]-[ [5-[[4-(10,15,20-triphenyl-21,23-dihydroporphin-5-yl)phenyl]iminomethyl]-65-pe ntatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012 ,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026, 34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,6 2.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56) ,21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(7 3),70-hentriacontaenyl]methylene]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C164H76N10/c1-7-23-69(24-8-1)95-79-47-51-83(167-7 9)97(71-27-11-3-12-28-71)87-55-59-91(171-87)101(92-60-56-88(172-92)98(72-29-13 -4-14-30-72)84-52-48-80(95)168-84)75-39-43-77(44-40-75)165-65-159-63-19-21-67- 35-37-68(38-36-67)22-20-64-160(66-166-78-45-41-76(42-46-78)102-93-61-57-89(173 -93)99(73-31-15-5-16-32-73)85-53-49-81(169-85)96(70-25-9-2-10-26-70)82-50-54-8 6(170-82)100(74-33-17-6-18-34-74)90-58-62-94(102)174-90)162-153-139-131-120-11 2-105-103-104-106-111(105)124(131)132-121-113(106)110-115-108(104)117-116-107( 103)114-109(112)118-125-133-122(114)127(116)137-138-128(117)123(115)134-126-11 9(110)130(121)142-146-136(126)148-144(134)152(138)161(159)151(137)143(133)147- 135(125)145(141(153)129(118)120)155(162)149-150(158(148)164(159,161)157(147)14 9)156(146)163(160,162)154(142)140(132)139/h1-18,23-62,65-66,167,169,172,174H,1 9-22,63-64H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RXKWVQLCIIAIDM-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 { 346, 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 "2185.62879730" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C164H76N10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "2186.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C% 14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8 C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=C C=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=CC=C1N5)C1=CC=CC=C1)C=C4)C1=CC =CC=C1)N3)C1=CC=CC=C1)C=NC1=CC=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=C C=C1N5)C1=CC=CC=C1)C=C4)C1=CC=CC=C1)N3)C1=CC=CC=C1)C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C% 14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8 C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(C1)C=NC1=C C=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=CC=C1N5)C1=CC=CC=C1)C=C4)C1=CC =CC=C1)N3)C1=CC=CC=C1)C=NC1=CC=C(C=C1)C1=C3C=CC(=N3)C(=C3C=CC(=C(C4=NC(=C(C5=C C=C1N5)C1=CC=CC=C1)C=C4)C1=CC=CC=C1)N3)C1=CC=CC=C1)C=C2" }, { 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 { 139, 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 "2184.62544247" } }, count { heavy-atom 174, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }