PC-Compounds ::= { { id { id cid 71464723 }, 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 }, element { os, cl, p, p, p, f, f, f, f, o, 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, 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 }, charge { { aid 1, value 4 }, { aid 2, value -1 }, { aid 3, value 1 }, { aid 33, value -1 }, { aid 34, value -1 }, { aid 38, value -1 }, { aid 83, value -1 } } }, bonds { aid1 { 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 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, 32, 33, 34, 35, 35, 36, 36, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 71, 72, 73, 74, 75, 76, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82 }, aid2 { 13, 14, 15, 16, 39, 40, 41, 42, 43, 44, 83, 83, 83, 83, 37, 58, 37, 38, 45, 17, 20, 18, 21, 19, 22, 23, 33, 24, 84, 25, 85, 26, 86, 27, 87, 28, 88, 29, 89, 34, 90, 30, 91, 31, 92, 32, 93, 30, 94, 31, 95, 32, 96, 97, 98, 99, 100, 35, 36, 101, 37, 38, 46, 52, 47, 53, 48, 54, 49, 55, 50, 56, 51, 57, 59, 102, 103, 60, 104, 61, 105, 62, 106, 63, 107, 64, 108, 65, 109, 66, 110, 67, 111, 68, 112, 69, 113, 70, 114, 71, 115, 116, 117, 118, 78, 79, 72, 119, 73, 120, 74, 121, 75, 122, 76, 123, 77, 124, 72, 125, 73, 126, 74, 127, 75, 128, 76, 129, 77, 130, 131, 132, 133, 134, 135, 136, 80, 137, 81, 138, 82, 139, 82, 140, 141 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, single, double, 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, double, single, double, single, single, single, single } }, stereo { planar { left 35, ltop 34, lbottom 101, right 36, rtop 38, rbottom 37, parity opposite, type planar } }, 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 }, conformers { { x { { 131805, 10, -4 }, { 130069, 10, -4 }, { 158081, 10, -4 }, { 13879, 10, -3 }, { 3135, 10, -3 }, { 14745, 10, -3 }, { 13013, 10, -3 }, { 13379, 10, -3 }, { 14379, 10, -3 }, { 99253, 10, -4 }, { 102261, 10, -4 }, { 118537, 10, -4 }, { 158081, 10, -4 }, { 159817, 10, -4 }, { 168081, 10, -4 }, { 148081, 10, -4 }, { 166741, 10, -4 }, { 152157, 10, -4 }, { 173081, 10, -4 }, { 149421, 10, -4 }, { 169214, 10, -4 }, { 173081, 10, -4 }, { 144661, 10, -4 }, { 166741, 10, -4 }, { 153894, 10, -4 }, { 183081, 10, -4 }, { 149421, 10, -4 }, { 170951, 10, -4 }, { 183081, 10, -4 }, { 158081, 10, -4 }, { 16329, 10, -3 }, { 188081, 10, -4 }, { 141653, 10, -4 }, { 134812, 10, -4 }, { 131392, 10, -4 }, { 115529, 10, -4 }, { 105681, 10, -4 }, { 121957, 10, -4 }, { 13879, 10, -3 }, { 14745, 10, -3 }, { 13013, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 108689, 10, -4 }, { 13013, 10, -3 }, { 156111, 10, -4 }, { 13013, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 14745, 10, -3 }, { 14745, 10, -3 }, { 12147, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 89405, 10, -4 }, { 105268, 10, -4 }, { 13013, 10, -3 }, { 164771, 10, -4 }, { 12147, 10, -3 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 1403, 10, -3 }, { 14745, 10, -3 }, { 156111, 10, -4 }, { 112809, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 13879, 10, -3 }, { 164771, 10, -4 }, { 112809, 10, -4 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 9542, 10, -3 }, { 111696, 10, -4 }, { 92, 10, -1 }, { 108276, 10, -4 }, { 98428, 10, -4 }, { 13879, 10, -3 }, { 172111, 10, -4 }, { 146331, 10, -4 }, { 169981, 10, -4 }, { 144051, 10, -4 }, { 173964, 10, -4 }, { 169981, 10, -4 }, { 148646, 10, -4 }, { 172111, 10, -4 }, { 149144, 10, -4 }, { 186181, 10, -4 }, { 144051, 10, -4 }, { 176777, 10, -4 }, { 186181, 10, -4 }, { 158081, 10, -4 }, { 164367, 10, -4 }, { 194281, 10, -4 }, { 143774, 10, -4 }, { 125287, 10, -4 }, { 108689, 10, -4 }, { 102583, 10, -4 }, { 124761, 10, -4 }, { 156111, 10, -4 }, { 135499, 10, -4 }, { 1732, 10, -3 }, { 48671, 10, -4 }, { 28059, 10, -4 }, { 15282, 10, -3 }, { 142081, 10, -4 }, { 12147, 10, -3 }, { 4538, 10, -3 }, { 34641, 10, -4 }, { 1403, 10, -3 }, { 88328, 10, -4 }, { 83299, 10, -4 }, { 90482, 10, -4 }, { 124761, 10, -4 }, { 17014, 10, -3 }, { 12147, 10, -3 }, { 1732, 10, -3 }, { 627, 10, -2 }, { 1403, 10, -3 }, { 15282, 10, -3 }, { 156111, 10, -4 }, { 10744, 10, -3 }, { 4538, 10, -3 }, { 48671, 10, -4 }, { 0, 10, 0 }, { 13879, 10, -3 }, { 17014, 10, -3 }, { 10744, 10, -3 }, { 3135, 10, -3 }, { 627, 10, -2 }, { 0, 10, 0 }, { 91435, 10, -4 }, { 117802, 10, -4 }, { 85894, 10, -4 }, { 112261, 10, -4 }, { 96307, 10, -4 } }, y { { 46886, 10, -4 }, { 56734, 10, -4 }, { 40962, 10, -4 }, { 133411, 10, -4 }, { 103765, 10, -4 }, { 193871, 10, -4 }, { 183871, 10, -4 }, { 197531, 10, -4 }, { 18021, 10, -3 }, { 58734, 10, -4 }, { 41677, 10, -4 }, { 35754, 10, -4 }, { 30962, 10, -4 }, { 5081, 10, -3 }, { 40962, 10, -4 }, { 40962, 10, -4 }, { 25962, 10, -4 }, { 57238, 10, -4 }, { 49623, 10, -4 }, { 25962, 10, -4 }, { 54231, 10, -4 }, { 32302, 10, -4 }, { 31565, 10, -4 }, { 15962, 10, -4 }, { 67086, 10, -4 }, { 49623, 10, -4 }, { 15962, 10, -4 }, { 64079, 10, -4 }, { 32302, 10, -4 }, { 10962, 10, -4 }, { 70507, 10, -4 }, { 40962, 10, -4 }, { 48623, 10, -4 }, { 29829, 10, -4 }, { 20432, 10, -4 }, { 5281, 10, -3 }, { 51074, 10, -4 }, { 4515, 10, -3 }, { 123411, 10, -4 }, { 138411, 10, -4 }, { 138411, 10, -4 }, { 93766, 10, -4 }, { 108765, 10, -4 }, { 108765, 10, -4 }, { 34017, 10, -4 }, { 118411, 10, -4 }, { 133411, 10, -4 }, { 148411, 10, -4 }, { 88766, 10, -4 }, { 103765, 10, -4 }, { 118765, 10, -4 }, { 118411, 10, -4 }, { 148411, 10, -4 }, { 133411, 10, -4 }, { 88766, 10, -4 }, { 118765, 10, -4 }, { 103765, 10, -4 }, { 56998, 10, -4 }, { 2462, 10, -3 }, { 108411, 10, -4 }, { 138411, 10, -4 }, { 153411, 10, -4 }, { 78766, 10, -4 }, { 108765, 10, -4 }, { 123765, 10, -4 }, { 108411, 10, -4 }, { 153411, 10, -4 }, { 138411, 10, -4 }, { 78766, 10, -4 }, { 123765, 10, -4 }, { 108765, 10, -4 }, { 103411, 10, -4 }, { 148411, 10, -4 }, { 148411, 10, -4 }, { 73766, 10, -4 }, { 118765, 10, -4 }, { 118765, 10, -4 }, { 22884, 10, -4 }, { 1696, 10, -3 }, { 13487, 10, -4 }, { 7562, 10, -4 }, { 5826, 10, -4 }, { 188871, 10, -4 }, { 29062, 10, -4 }, { 55118, 10, -4 }, { 54992, 10, -4 }, { 29062, 10, -4 }, { 50245, 10, -4 }, { 26933, 10, -4 }, { 26816, 10, -4 }, { 12862, 10, -4 }, { 71072, 10, -4 }, { 54992, 10, -4 }, { 12862, 10, -4 }, { 66199, 10, -4 }, { 26933, 10, -4 }, { 4762, 10, -4 }, { 76612, 10, -4 }, { 40962, 10, -4 }, { 54449, 10, -4 }, { 19356, 10, -4 }, { 40217, 10, -4 }, { 35094, 10, -4 }, { 121511, 10, -4 }, { 127211, 10, -4 }, { 151511, 10, -4 }, { 91866, 10, -4 }, { 97566, 10, -4 }, { 121865, 10, -4 }, { 121511, 10, -4 }, { 151511, 10, -4 }, { 127211, 10, -4 }, { 91866, 10, -4 }, { 121865, 10, -4 }, { 97566, 10, -4 }, { 63104, 10, -4 }, { 55921, 10, -4 }, { 50892, 10, -4 }, { 105311, 10, -4 }, { 135311, 10, -4 }, { 159611, 10, -4 }, { 75666, 10, -4 }, { 105665, 10, -4 }, { 129965, 10, -4 }, { 105311, 10, -4 }, { 159611, 10, -4 }, { 135311, 10, -4 }, { 75666, 10, -4 }, { 129965, 10, -4 }, { 105665, 10, -4 }, { 97211, 10, -4 }, { 151511, 10, -4 }, { 151511, 10, -4 }, { 67566, 10, -4 }, { 121865, 10, -4 }, { 121865, 10, -4 }, { 27633, 10, -4 }, { 18036, 10, -4 }, { 1241, 10, -3 }, { 2813, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, 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 { 13, 13, 14, 14, 15, 15, 17, 18, 19, 20, 21, 22, 24, 25, 26, 27, 28, 29, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 59, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 78, 79, 80, 81 }, aid2 { 17, 20, 18, 21, 19, 22, 24, 25, 26, 27, 28, 29, 30, 31, 32, 30, 31, 32, 46, 52, 47, 53, 48, 54, 49, 55, 50, 56, 51, 57, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 78, 79, 72, 73, 74, 75, 76, 77, 72, 73, 74, 75, 76, 77, 80, 81, 82, 82 } } } } } }, 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 { 101, 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 12 }, { 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 17 }, { 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 '00000371F27E31C30400000000000010000000000000000000003060 C1830000000000015400041E08000000000C00C19806320882000420A80220F20C008200002000 000888012004D808242280B11180300060800008A9871080000E00000000000000000000000000 000000000000000000'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 "[(4E)-5-(benzyliminomethyl)-1-methanidylidene-6-methoxy-6- oxo-hexa-2,4-dienyl]-triphenyl-phosphonium;osmium(4+);triphenylphosphane;chlor ide;tetrafluoroborate" }, { 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 "[(5E)-7-methoxy-7-oxo-6-[(phenylmethyl)iminomethyl]hepta-1 ,3,5-trien-2-yl]-triphenylphosphonium;osmium(4+);triphenylphosphine;chloride;t etrafluoroborate" }, { 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 "[(5E)-6-(benzyliminomethyl)-7-methoxy-7-oxohepta-1, 3,5-trien-2-yl]-triphenylphosphanium;osmium(4+);triphenylphosphane;chloride;te trafluoroborate" }, { 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 "[(5E)-6-(benzyliminomethyl)-7-methoxy-7-oxohepta-1,3,5-tri en-2-yl]-triphenylphosphanium;osmium(4+);triphenylphosphane;chloride;tetrafluo roborate" }, { 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 "[(5E)-7-methoxy-7-oxidanylidene-6-[(phenylmethyl)iminometh yl]hepta-1,3,5-trien-2-yl]-triphenyl-phosphanium;osmium(4+);triphenylphosphane ;chloride;tetrafluoroborate" }, { 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 "[(4E)-5-(benzyliminomethyl)-6-keto-1-methanidylidene-6-met hoxy-hexa-2,4-dienyl]-triphenyl-phosphonium;osmium(4+);triphenylphosphine;chlo ride;tetrafluoroborate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C34H28NO2P.2C18H15P.BF4.ClH.Os/c1-28(16-15-19-30( 34(36)37-2)27-35-26-29-17-7-3-8-18-29)38(31-20-9-4-10-21-31,32-22-11-5-12-23-3 2)33-24-13-6-14-25-33;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-1 8;2-1(3,4)5;;/h1,3-14,16-25H,26H2,2H3;2*1-15H;;1H;/q-2;;;-1;;+4/p-1/b30-19+;;; ;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RDVOLIPMNLKAJT-BTMWYAKZSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1351.30129" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C70H58BClF4NO2OsP3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1350.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B-](F)(F)(F)F.COC(=O)C(=C[C-]=CC(=[CH-])[P+](C1=CC=CC=C1) (C2=CC=CC=C2)C3=CC=CC=C3)[C-]=NCC4=CC=CC=C4.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=C C=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Os+4]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[B-](F)(F)(F)F.COC(=O)/C(=C/[C-]=CC(=[CH-])[P+](C1=CC=CC=C 1)(C2=CC=CC=C2)C3=CC=CC=C3)/[C-]=NCC4=CC=CC=C4.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C C=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Os+4]" }, { 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 { 387, 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 "1351.30129" } }, count { heavy-atom 83, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 6, tautomers -1 } } }