PC-Compounds ::= { { id { id cid 636044 }, 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 }, element { p, p, 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, 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, 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 41, 42 }, aid2 { 11, 19, 20, 12, 21, 22, 7, 8, 5, 6, 9, 10, 7, 13, 8, 14, 11, 12, 43, 44, 45, 46, 47, 48, 15, 16, 17, 49, 18, 50, 17, 51, 18, 52, 53, 54, 23, 27, 24, 28, 25, 29, 26, 30, 31, 55, 32, 56, 33, 57, 34, 58, 35, 59, 36, 60, 37, 61, 38, 62, 39, 63, 40, 64, 41, 65, 42, 66, 39, 67, 40, 68, 41, 69, 42, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 49602, 10, -4 }, { 9748, 10, -3 }, { 73541, 10, -4 }, { 73541, 10, -4 }, { 64881, 10, -4 }, { 82201, 10, -4 }, { 64881, 10, -4 }, { 82201, 10, -4 }, { 68541, 10, -4 }, { 78541, 10, -4 }, { 55941, 10, -4 }, { 91141, 10, -4 }, { 55941, 10, -4 }, { 91141, 10, -4 }, { 46881, 10, -4 }, { 100201, 10, -4 }, { 46881, 10, -4 }, { 100201, 10, -4 }, { 39735, 10, -4 }, { 53131, 10, -4 }, { 107347, 10, -4 }, { 93951, 10, -4 }, { 36206, 10, -4 }, { 46792, 10, -4 }, { 113686, 10, -4 }, { 10029, 10, -3 }, { 33396, 10, -4 }, { 62999, 10, -4 }, { 110876, 10, -4 }, { 84083, 10, -4 }, { 26339, 10, -4 }, { 50321, 10, -4 }, { 123553, 10, -4 }, { 96761, 10, -4 }, { 23529, 10, -4 }, { 66527, 10, -4 }, { 120743, 10, -4 }, { 80555, 10, -4 }, { 2, 10, 0 }, { 60188, 10, -4 }, { 127082, 10, -4 }, { 86894, 10, -4 }, { 63172, 10, -4 }, { 65441, 10, -4 }, { 7391, 10, -3 }, { 73172, 10, -4 }, { 81641, 10, -4 }, { 8391, 10, -3 }, { 56013, 10, -4 }, { 91069, 10, -4 }, { 41523, 10, -4 }, { 105559, 10, -4 }, { 41523, 10, -4 }, { 105559, 10, -4 }, { 40136, 10, -4 }, { 40674, 10, -4 }, { 111498, 10, -4 }, { 106408, 10, -4 }, { 35584, 10, -4 }, { 66929, 10, -4 }, { 106946, 10, -4 }, { 80153, 10, -4 }, { 24151, 10, -4 }, { 46391, 10, -4 }, { 127484, 10, -4 }, { 100691, 10, -4 }, { 19598, 10, -4 }, { 72645, 10, -4 }, { 122931, 10, -4 }, { 74437, 10, -4 }, { 13882, 10, -4 }, { 62376, 10, -4 }, { 1332, 10, -2 }, { 84706, 10, -4 } }, y { { 4335, 10, -4 }, { 4335, 10, -4 }, { -3745, 10, -4 }, { -23745, 10, -4 }, { -18745, 10, -4 }, { -18745, 10, -4 }, { -8745, 10, -4 }, { -8745, 10, -4 }, { -32406, 10, -4 }, { -32406, 10, -4 }, { -3399, 10, -4 }, { -3399, 10, -4 }, { -24092, 10, -4 }, { -24092, 10, -4 }, { -8537, 10, -4 }, { -8537, 10, -4 }, { -18954, 10, -4 }, { -18954, 10, -4 }, { 2713, 10, -4 }, { 13692, 10, -4 }, { 2713, 10, -4 }, { 13692, 10, -4 }, { -6644, 10, -4 }, { 21426, 10, -4 }, { 10447, 10, -4 }, { 21426, 10, -4 }, { 10447, 10, -4 }, { 15315, 10, -4 }, { -6644, 10, -4 }, { 15315, 10, -4 }, { -8266, 10, -4 }, { 30783, 10, -4 }, { 8825, 10, -4 }, { 30783, 10, -4 }, { 8825, 10, -4 }, { 24671, 10, -4 }, { -8266, 10, -4 }, { 24671, 10, -4 }, { -532, 10, -4 }, { 32406, 10, -4 }, { -532, 10, -4 }, { 32406, 10, -4 }, { -29306, 10, -4 }, { -37775, 10, -4 }, { -35506, 10, -4 }, { -35506, 10, -4 }, { -37775, 10, -4 }, { -29306, 10, -4 }, { -30292, 10, -4 }, { -30292, 10, -4 }, { -5417, 10, -4 }, { -5417, 10, -4 }, { -22074, 10, -4 }, { -22074, 10, -4 }, { -11439, 10, -4 }, { 2042, 10, -3 }, { 16248, 10, -4 }, { 2042, 10, -3 }, { 16248, 10, -4 }, { 10519, 10, -4 }, { -11439, 10, -4 }, { 10519, 10, -4 }, { -14068, 10, -4 }, { 35578, 10, -4 }, { 1362, 10, -3 }, { 35578, 10, -4 }, { 1362, 10, -3 }, { 25677, 10, -4 }, { -14068, 10, -4 }, { 25677, 10, -4 }, { -1538, 10, -4 }, { 38207, 10, -4 }, { -1538, 10, -4 }, { 38207, 10, -4 } }, 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 }, aid1 { 5, 5, 6, 6, 7, 8, 11, 12, 13, 14, 15, 16, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, aid2 { 7, 13, 8, 14, 11, 12, 15, 16, 17, 18, 17, 18, 23, 27, 24, 28, 25, 29, 26, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 39, 40, 41, 42 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 731, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371F07C20030000000000000000000000000000000000003460 C1830000000000915400001A08000000000E048098003206800004208002204200000208002020 000888000408880C262284311A823820A4C01108A80780C0E00F80000000000800000000000000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-diphenylphosphanyl-9,9-dimethyl-xanthen-4-yl)-diphenyl- phosphane" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-diphenylphosphino-9,9-dimethyl-4-xanthenyl)-diphenylpho sphine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylph osphane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylph osphane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-diphenylphosphanyl-9,9-dimethyl-xanthen-4-yl)-diphenyl- phosphane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-diphenylphosphino-9,9-dimethyl-xanthen-4-yl)-diphenyl-p hosphine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C39H32OP2/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-1 8-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-3 1)32-23-13-6-14-24-32/h3-28H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CXNIUSPIQKWYAI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 97, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "578.19283964" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C39H32OP2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "578.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P (C6=CC=CC=C6)C7=CC=CC=C7)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C2=C(C(=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5P (C6=CC=CC=C6)C7=CC=CC=C7)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 92, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "578.19283964" } }, count { heavy-atom 42, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }