PC-Compounds ::= { { id { id cid 71464727 }, 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 }, element { os, cl, s, p, p, p, f, f, f, f, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 }, charge { { aid 1, value 4 }, { aid 2, value -1 }, { aid 4, value 1 }, { aid 33, value -1 }, { aid 34, value -1 }, { aid 38, value -1 }, { aid 76, value -1 } } }, bonds { aid1 { 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 11, 11, 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, 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, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 70, 71, 72, 73, 74, 75, 75, 75 }, aid2 { 38, 13, 14, 15, 16, 39, 40, 41, 42, 43, 44, 76, 76, 76, 76, 37, 75, 37, 17, 20, 18, 21, 19, 22, 23, 33, 24, 77, 25, 78, 26, 79, 27, 80, 28, 81, 29, 82, 34, 83, 30, 84, 31, 85, 32, 86, 30, 87, 31, 88, 32, 89, 90, 91, 92, 93, 35, 36, 94, 37, 38, 45, 51, 46, 52, 47, 53, 48, 54, 49, 55, 50, 56, 57, 95, 58, 96, 59, 97, 60, 98, 61, 99, 62, 100, 63, 101, 64, 102, 65, 103, 66, 104, 67, 105, 68, 106, 69, 107, 70, 108, 71, 109, 72, 110, 73, 111, 74, 112, 69, 113, 70, 114, 71, 115, 72, 116, 73, 117, 74, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, double, single, double, single, double, 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, single } }, stereo { planar { left 35, ltop 34, lbottom 94, 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 }, conformers { { x { { 131866, 10, -4 }, { 130129, 10, -4 }, { 118597, 10, -4 }, { 158142, 10, -4 }, { 3135, 10, -3 }, { 138851, 10, -4 }, { 147511, 10, -4 }, { 13019, 10, -3 }, { 133851, 10, -4 }, { 143851, 10, -4 }, { 99314, 10, -4 }, { 102321, 10, -4 }, { 158142, 10, -4 }, { 159878, 10, -4 }, { 168142, 10, -4 }, { 148142, 10, -4 }, { 166802, 10, -4 }, { 152218, 10, -4 }, { 173142, 10, -4 }, { 149481, 10, -4 }, { 169275, 10, -4 }, { 173142, 10, -4 }, { 144722, 10, -4 }, { 166802, 10, -4 }, { 153954, 10, -4 }, { 183142, 10, -4 }, { 149481, 10, -4 }, { 171012, 10, -4 }, { 183142, 10, -4 }, { 158142, 10, -4 }, { 163351, 10, -4 }, { 188142, 10, -4 }, { 141714, 10, -4 }, { 134873, 10, -4 }, { 131453, 10, -4 }, { 11559, 10, -3 }, { 105742, 10, -4 }, { 122018, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 138851, 10, -4 }, { 147511, 10, -4 }, { 13019, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 13019, 10, -3 }, { 156171, 10, -4 }, { 13019, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 147511, 10, -4 }, { 147511, 10, -4 }, { 12153, 10, -3 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 1403, 10, -3 }, { 13019, 10, -3 }, { 164832, 10, -4 }, { 12153, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 147511, 10, -4 }, { 156171, 10, -4 }, { 11287, 10, -3 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 138851, 10, -4 }, { 164832, 10, -4 }, { 11287, 10, -3 }, { 89466, 10, -4 }, { 138851, 10, -4 }, { 172171, 10, -4 }, { 146392, 10, -4 }, { 170042, 10, -4 }, { 144112, 10, -4 }, { 174025, 10, -4 }, { 170042, 10, -4 }, { 148707, 10, -4 }, { 172171, 10, -4 }, { 149205, 10, -4 }, { 186242, 10, -4 }, { 144112, 10, -4 }, { 176838, 10, -4 }, { 186242, 10, -4 }, { 158142, 10, -4 }, { 164428, 10, -4 }, { 194342, 10, -4 }, { 143834, 10, -4 }, { 125347, 10, -4 }, { 1732, 10, -3 }, { 48671, 10, -4 }, { 28059, 10, -4 }, { 124821, 10, -4 }, { 156171, 10, -4 }, { 13556, 10, -3 }, { 4538, 10, -3 }, { 34641, 10, -4 }, { 1403, 10, -3 }, { 15288, 10, -3 }, { 142142, 10, -4 }, { 12153, 10, -3 }, { 1732, 10, -3 }, { 627, 10, -2 }, { 1403, 10, -3 }, { 124821, 10, -4 }, { 170201, 10, -4 }, { 12153, 10, -3 }, { 4538, 10, -3 }, { 48671, 10, -4 }, { 0, 10, 0 }, { 15288, 10, -3 }, { 156171, 10, -4 }, { 107501, 10, -4 }, { 3135, 10, -3 }, { 627, 10, -2 }, { 0, 10, 0 }, { 138851, 10, -4 }, { 170201, 10, -4 }, { 107501, 10, -4 }, { 88389, 10, -4 }, { 8336, 10, -3 }, { 90542, 10, -4 } }, y { { 42124, 10, -4 }, { 51972, 10, -4 }, { 30992, 10, -4 }, { 362, 10, -2 }, { 101445, 10, -4 }, { 12871, 10, -3 }, { 18923, 10, -3 }, { 17923, 10, -3 }, { 19289, 10, -3 }, { 175569, 10, -4 }, { 53972, 10, -4 }, { 36914, 10, -4 }, { 262, 10, -2 }, { 46048, 10, -4 }, { 362, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 52476, 10, -4 }, { 4486, 10, -3 }, { 212, 10, -2 }, { 49468, 10, -4 }, { 2754, 10, -3 }, { 26803, 10, -4 }, { 112, 10, -2 }, { 62324, 10, -4 }, { 4486, 10, -3 }, { 112, 10, -2 }, { 59316, 10, -4 }, { 2754, 10, -3 }, { 62, 10, -2 }, { 65744, 10, -4 }, { 362, 10, -2 }, { 4386, 10, -3 }, { 25067, 10, -4 }, { 1567, 10, -3 }, { 48048, 10, -4 }, { 46311, 10, -4 }, { 40388, 10, -4 }, { 91445, 10, -4 }, { 106445, 10, -4 }, { 106445, 10, -4 }, { 11871, 10, -3 }, { 13371, 10, -3 }, { 13371, 10, -3 }, { 86445, 10, -4 }, { 101445, 10, -4 }, { 116445, 10, -4 }, { 11371, 10, -3 }, { 12871, 10, -3 }, { 14371, 10, -3 }, { 86445, 10, -4 }, { 116445, 10, -4 }, { 101445, 10, -4 }, { 11371, 10, -3 }, { 14371, 10, -3 }, { 12871, 10, -3 }, { 76445, 10, -4 }, { 106445, 10, -4 }, { 121445, 10, -4 }, { 10371, 10, -3 }, { 13371, 10, -3 }, { 14871, 10, -3 }, { 76445, 10, -4 }, { 121445, 10, -4 }, { 106445, 10, -4 }, { 10371, 10, -3 }, { 14871, 10, -3 }, { 13371, 10, -3 }, { 71445, 10, -4 }, { 116445, 10, -4 }, { 116445, 10, -4 }, { 9871, 10, -3 }, { 14371, 10, -3 }, { 14371, 10, -3 }, { 52235, 10, -4 }, { 18423, 10, -3 }, { 243, 10, -2 }, { 50355, 10, -4 }, { 5023, 10, -3 }, { 243, 10, -2 }, { 45483, 10, -4 }, { 2217, 10, -3 }, { 22053, 10, -4 }, { 81, 10, -2 }, { 66309, 10, -4 }, { 5023, 10, -3 }, { 81, 10, -2 }, { 61437, 10, -4 }, { 2217, 10, -3 }, { 0, 10, 0 }, { 7185, 10, -3 }, { 362, 10, -2 }, { 49686, 10, -4 }, { 14593, 10, -4 }, { 89545, 10, -4 }, { 95245, 10, -4 }, { 119545, 10, -4 }, { 11681, 10, -3 }, { 12251, 10, -3 }, { 14681, 10, -3 }, { 89545, 10, -4 }, { 119545, 10, -4 }, { 95245, 10, -4 }, { 11681, 10, -3 }, { 14681, 10, -3 }, { 12251, 10, -3 }, { 73345, 10, -4 }, { 103345, 10, -4 }, { 127645, 10, -4 }, { 10061, 10, -3 }, { 13061, 10, -3 }, { 15491, 10, -3 }, { 73345, 10, -4 }, { 127645, 10, -4 }, { 103345, 10, -4 }, { 10061, 10, -3 }, { 15491, 10, -3 }, { 13061, 10, -3 }, { 65245, 10, -4 }, { 119545, 10, -4 }, { 119545, 10, -4 }, { 9251, 10, -3 }, { 14681, 10, -3 }, { 14681, 10, -3 }, { 58341, 10, -4 }, { 51159, 10, -4 }, { 4613, 10, -3 } }, 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 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, aid2 { 17, 20, 18, 21, 19, 22, 24, 25, 26, 27, 28, 29, 30, 31, 32, 30, 31, 32, 45, 51, 46, 52, 47, 53, 48, 54, 49, 55, 50, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 69, 70, 71, 72, 73, 74 } } } } } }, 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 { 853, 10, 0 } }, { 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 14 }, { 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 '00000371F27C31C34400000000000010000000000000000000003060 C1830000000000015400041A0C000000000C0080D0023208800004208C0220D208000200002000 000888010000C808242280311080300020800008A9870000000000000000000000000000000000 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 "[(4Z)-1-methanidylidene-6-methoxy-6-oxo-5-(thioxomethyl)he xa-2,4-dienyl]-triphenyl-phosphonium;osmium(4+);triphenylphosphane;chloride;te trafluoroborate" }, { 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 "[(5Z)-7-methoxy-7-oxo-6-(sulfanylidenemethyl)hepta-1,3,5-t rien-2-yl]-triphenylphosphonium;osmium(4+);triphenylphosphine;chloride;tetrafl uoroborate" }, { 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 "[(5Z)-7-methoxy-7-oxo-6-(sulfanylidenemethyl)hepta- 1,3,5-trien-2-yl]-triphenylphosphanium;osmium(4+);triphenylphosphane;chloride; tetrafluoroborate" }, { 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 "[(5Z)-7-methoxy-7-oxo-6-(sulfanylidenemethyl)hepta-1,3,5-t rien-2-yl]-triphenylphosphanium;osmium(4+);triphenylphosphane;chloride;tetrafl uoroborate" }, { 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 "[(5Z)-7-methoxy-7-oxidanylidene-6-(sulfanylidenemethyl)hep ta-1,3,5-trien-2-yl]-triphenyl-phosphanium;osmium(4+);triphenylphosphane;chlor ide;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 "[(4Z)-6-keto-1-methanidylidene-6-methoxy-5-(thioxomethyl)h exa-2,4-dienyl]-triphenyl-phosphonium;osmium(4+);triphenylphosphine;chloride;t etrafluoroborate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H21O2PS.2C18H15P.BF4.ClH.Os/c1-22(13-12-14-23( 21-31)27(28)29-2)30(24-15-6-3-7-16-24,25-17-8-4-9-18-25)26-19-10-5-11-20-26;2* 1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1(3,4)5;;/h1,3-11,13 -20H,2H3;2*1-15H;;1H;/q-2;;;-1;;+4/p-1/b23-14+;;;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WWHRYPVJLKBLTR-NKSGRRHRSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1278.21551" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C63H51BClF4O2OsP3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1277.6" }, { 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-]=S.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=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-]=S.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=C C=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 { 584, 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 "1278.21551" } }, count { heavy-atom 76, 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 } } }