PC-Compounds ::= { { id { id cid 16155920 }, 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 }, element { o, 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, h, h, h, 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, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 28, 29, 30, 31, 31, 32, 33, 33, 34, 35, 36, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 50, 51, 52, 53, 54, 54, 55, 56, 56, 56, 57, 57, 58, 58, 59, 59, 59, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 71, 71, 71, 72, 72, 72, 73, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 86, 86, 87, 87, 88, 89, 89, 90, 90, 91, 92, 92, 93, 93, 94 }, aid2 { 36, 35, 73, 6, 7, 9, 10, 5, 8, 11, 15, 8, 12, 16, 7, 17, 18, 23, 35, 26, 36, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 31, 28, 32, 24, 33, 25, 34, 24, 29, 25, 30, 27, 29, 28, 30, 56, 95, 96, 37, 38, 59, 97, 98, 41, 42, 39, 40, 32, 43, 44, 34, 45, 46, 99, 100, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 54, 50, 55, 57, 58, 60, 61, 62, 63, 64, 55, 65, 66, 71, 101, 102, 60, 62, 61, 63, 72, 103, 104, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 74, 105, 106, 75, 107, 108, 80, 81, 76, 77, 78, 79, 78, 109, 79, 110, 111, 112, 82, 84, 83, 113, 85, 86, 85, 114, 87, 115, 89, 88, 90, 88, 116, 92, 91, 117, 91, 93, 118, 94, 119, 94, 120, 121 }, order { double, double, single, 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, double, double, single, single, single, 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, single, single, single, double, 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, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 7, above 3, top 6, bottom 23, below 35, 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 }, conformers { { x { { 46492, 10, -4 }, { 110492, 10, -4 }, { 84316, 10, -4 }, { 62068, 10, -4 }, { 70729, 10, -4 }, { 84758, 10, -4 }, { 93189, 10, -4 }, { 62066, 10, -4 }, { 70889, 10, -4 }, { 88328, 10, -4 }, { 62068, 10, -4 }, { 79389, 10, -4 }, { 70729, 10, -4 }, { 79389, 10, -4 }, { 52968, 10, -4 }, { 70889, 10, -4 }, { 77012, 10, -4 }, { 102306, 10, -4 }, { 61909, 10, -4 }, { 97389, 10, -4 }, { 52968, 10, -4 }, { 88328, 10, -4 }, { 103032, 10, -4 }, { 66858, 10, -4 }, { 104751, 10, -4 }, { 67975, 10, -4 }, { 471, 10, -2 }, { 8077, 10, -3 }, { 52888, 10, -4 }, { 97389, 10, -4 }, { 52888, 10, -4 }, { 61909, 10, -4 }, { 113455, 10, -4 }, { 112329, 10, -4 }, { 102061, 10, -4 }, { 56467, 10, -4 }, { 56906, 10, -4 }, { 110386, 10, -4 }, { 42754, 10, -4 }, { 102749, 10, -4 }, { 37953, 10, -4 }, { 82552, 10, -4 }, { 42579, 10, -4 }, { 64681, 10, -4 }, { 101761, 10, -4 }, { 118262, 10, -4 }, { 35156, 10, -4 }, { 99229, 10, -4 }, { 90088, 10, -4 }, { 117503, 10, -4 }, { 35945, 10, -4 }, { 74725, 10, -4 }, { 44894, 10, -4 }, { 129321, 10, -4 }, { 127077, 10, -4 }, { 110798, 10, -4 }, { 30892, 10, -4 }, { 77114, 10, -4 }, { 76676, 10, -4 }, { 37273, 10, -4 }, { 8398, 10, -3 }, { 27387, 10, -4 }, { 6709, 10, -3 }, { 47986, 10, -4 }, { 2, 10, 0 }, { 65085, 10, -4 }, { 27112, 10, -4 }, { 56651, 10, -4 }, { 36743, 10, -4 }, { 56546, 10, -4 }, { 115407, 10, -4 }, { 86961, 10, -4 }, { 119365, 10, -4 }, { 116219, 10, -4 }, { 974, 10, -2 }, { 11312, 10, -3 }, { 109672, 10, -4 }, { 106543, 10, -4 }, { 103396, 10, -4 }, { 119742, 10, -4 }, { 127693, 10, -4 }, { 12858, 10, -3 }, { 136575, 10, -4 }, { 111271, 10, -4 }, { 137317, 10, -4 }, { 128948, 10, -4 }, { 111639, 10, -4 }, { 120477, 10, -4 }, { 14656, 10, -3 }, { 138077, 10, -4 }, { 146943, 10, -4 }, { 120829, 10, -4 }, { 138064, 10, -4 }, { 12953, 10, -3 }, { 108673, 10, -4 }, { 99757, 10, -4 }, { 61893, 10, -4 }, { 72375, 10, -4 }, { 102335, 10, -4 }, { 59181, 10, -4 }, { 116989, 10, -4 }, { 105823, 10, -4 }, { 71458, 10, -4 }, { 79172, 10, -4 }, { 121289, 10, -4 }, { 109422, 10, -4 }, { 83331, 10, -4 }, { 87204, 10, -4 }, { 118604, 10, -4 }, { 104891, 10, -4 }, { 110587, 10, -4 }, { 98481, 10, -4 }, { 127343, 10, -4 }, { 141719, 10, -4 }, { 105792, 10, -4 }, { 106387, 10, -4 }, { 151799, 10, -4 }, { 152412, 10, -4 }, { 115553, 10, -4 }, { 143448, 10, -4 }, { 129636, 10, -4 } }, y { { -12124, 10, -4 }, { 18588, 10, -4 }, { 1474, 10, -3 }, { -9699, 10, -4 }, { -14699, 10, -4 }, { 2473, 10, -3 }, { 19352, 10, -4 }, { -19704, 10, -4 }, { 15716, 10, -4 }, { 5647, 10, -4 }, { 301, 10, -4 }, { -9699, 10, -4 }, { 5301, 10, -4 }, { 301, 10, -4 }, { -14768, 10, -4 }, { -25114, 10, -4 }, { 31838, 10, -4 }, { 18146, 10, -4 }, { 20993, 10, -4 }, { 509, 10, -4 }, { 5369, 10, -4 }, { -15046, 10, -4 }, { 15545, 10, -4 }, { 3004, 10, -3 }, { 7961, 10, -4 }, { -28449, 10, -4 }, { -2652, 10, -4 }, { -26186, 10, -4 }, { 15785, 10, -4 }, { -9907, 10, -4 }, { -25184, 10, -4 }, { -30392, 10, -4 }, { 33985, 10, -4 }, { 15117, 10, -4 }, { 23965, 10, -4 }, { -11418, 10, -4 }, { 33112, 10, -4 }, { -11634, 10, -4 }, { 18435, 10, -4 }, { -18717, 10, -4 }, { -7412, 10, -4 }, { -36508, 10, -4 }, { -25421, 10, -4 }, { -40493, 10, -4 }, { 33609, 10, -4 }, { 6489, 10, -4 }, { 11225, 10, -4 }, { -28409, 10, -4 }, { 32826, 10, -4 }, { -3954, 10, -4 }, { -17526, 10, -4 }, { -43469, 10, -4 }, { -35576, 10, -4 }, { 2259, 10, -3 }, { 12283, 10, -4 }, { 8397, 10, -4 }, { 1866, 10, -4 }, { -53897, 10, -4 }, { -34423, 10, -4 }, { 30872, 10, -4 }, { -45443, 10, -4 }, { -22997, 10, -4 }, { -50634, 10, -4 }, { -4558, 10, -3 }, { -1467, 10, -3 }, { -67766, 10, -4 }, { -3315, 10, -3 }, { -51458, 10, -4 }, { -39595, 10, -4 }, { -61847, 10, -4 }, { -1098, 10, -4 }, { -36796, 10, -4 }, { 23201, 10, -4 }, { -11622, 10, -4 }, { -35238, 10, -4 }, { -21711, 10, -4 }, { -19273, 10, -4 }, { -29966, 10, -4 }, { -27148, 10, -4 }, { 3311, 10, -3 }, { 17816, 10, -4 }, { 37789, 10, -4 }, { 22228, 10, -4 }, { 38425, 10, -4 }, { 32117, 10, -4 }, { 47782, 10, -4 }, { 48419, 10, -4 }, { 53097, 10, -4 }, { 36919, 10, -4 }, { 52796, 10, -4 }, { 47328, 10, -4 }, { 63008, 10, -4 }, { 62714, 10, -4 }, { 67766, 10, -4 }, { 18119, 10, -4 }, { 1028, 10, -3 }, { -29654, 10, -4 }, { -24081, 10, -4 }, { 30159, 10, -4 }, { -5843, 10, -4 }, { 8727, 10, -4 }, { 4697, 10, -4 }, { -37771, 10, -4 }, { -28747, 10, -4 }, { -3058, 10, -4 }, { -2719, 10, -4 }, { -41822, 10, -4 }, { -306, 10, -2 }, { -24604, 10, -4 }, { -15325, 10, -4 }, { -34665, 10, -4 }, { -2337, 10, -3 }, { 11626, 10, -4 }, { 18766, 10, -4 }, { 35525, 10, -4 }, { 51714, 10, -4 }, { 33604, 10, -4 }, { 5025, 10, -3 }, { 66264, 10, -4 }, { 65788, 10, -4 }, { 73965, 10, -4 } }, style { annotation { 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 }, aid1 { 4, 5, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 25, 27, 28, 29, 30, 31, 31, 32, 33, 33, 34, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 50, 51, 52, 53, 54, 54, 55, 57, 57, 58, 58, 60, 61, 62, 63, 64, 64, 65, 66, 67, 68, 69, 73, 73, 74, 74, 75, 75, 76, 77, 80, 80, 81, 82, 82, 83, 84, 85, 86, 86, 87, 88, 89, 90, 90, 92, 93 }, aid2 { 15, 16, 35, 13, 19, 14, 20, 13, 21, 14, 22, 14, 27, 31, 28, 32, 24, 33, 25, 34, 24, 29, 25, 30, 27, 29, 28, 30, 37, 38, 41, 42, 39, 40, 32, 43, 44, 34, 45, 46, 39, 49, 40, 50, 47, 48, 47, 51, 48, 52, 51, 53, 52, 53, 49, 54, 50, 55, 57, 58, 60, 61, 62, 63, 64, 55, 65, 66, 60, 62, 61, 63, 65, 66, 67, 68, 67, 68, 69, 70, 69, 70, 70, 80, 81, 76, 77, 78, 79, 78, 79, 82, 84, 83, 85, 86, 85, 87, 89, 88, 90, 88, 92, 91, 91, 93, 94, 94 } } } } } }, 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 { 513, 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 2 }, { 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 3 }, { 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 '00000371E07E2000000000000000000000001830000183060C103060 C1830608000000C15400001E00000000000E08E1980630C0C2000000A8023C73C4008200002002 0008880120648808203280919180200060800008C8071888C08FC8000240001200009000048000 240001000008000000'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 "5-(pyren-1-yliminomethyl)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),3 4,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbal dehyde" }, { 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 "5-(1-pyrenyliminomethyl)-65-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]tetraheptaco nta-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-hentriacontaenecarboxa ldehyde" }, { 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 "5-(pyren-1-yliminomethyl)pentatriacontacyclo[67.2.2.1 6,33.05,40.06,40.07,32.08,42 .09,30.010,43.011,60.012,29.0 13,59.014,18.015,28.016,25.017,22< /SUP>.019,58.020,56.021,53.023,52. 024,35.026,34.027,31.036,51.0 38,50.039,47.041,46.044,61.045,63< /SUP>.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-hentriacontaene-65-carbaldehyde" }, { 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 "5-(pyren-1-yliminomethyl)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),3 4,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbal dehyde" }, { 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 "5-(pyren-1-yliminomethyl)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),3 4,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbal dehyde" }, { 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 "5-(pyren-1-yliminomethyl)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),3 4,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbal dehyde" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C92H27NO/c94-21-88-19-3-5-23-10-8-22(9-11-23)4-2- 18-87(20-93-28-17-15-26-13-12-24-6-1-7-25-14-16-27(28)30(26)29(24)25)89-79-65- 55-44-35-31-32-34-39-33(31)40-37-42(35)50(55)61-53-46(37)57-48(40)59-52(39)60- 49-41(34)38-43-36(32)45(44)56-51(43)62-54-47(38)58(49)72-76-64(54)74(70(62)80( 89)66(56)65)84-78-77-83(90(84,87)89)73(69(61)79)63(53)75-71(57)81-67(59)68(60) 82(72)92(88,86(76)78)91(81,88)85(75)77/h1,6-17,20-21H,2-5,18-19H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WVGXJQHPUVVYLA-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 { 189, 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 "1161.209264485" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C92H27NO" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1162.2" }, { 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 3C=CC4=CC=CC5=C4C3=C(C=C5)C=C1)C=O)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 3C=CC4=CC=CC5=C4C3=C(C=C5)C=C1)C=O)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 { 294, 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 "1161.209264485" } }, count { heavy-atom 94, 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 } } }