PC-Compounds ::= { { id { id cid 11269872 }, 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 }, element { p, 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, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 4, 5, 16, 23, 28, 24, 29, 6, 7, 30, 8, 9, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 14, 40, 41, 14, 42, 43, 15, 44, 45, 15, 46, 47, 48, 49, 50, 51, 17, 18, 19, 20, 21, 52, 23, 24, 22, 53, 22, 54, 55, 25, 26, 27, 56, 27, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { 64632, 10, -4 }, { 36688, 10, -4 }, { 42704, 10, -4 }, { 7448, 10, -3 }, { 61212, 10, -4 }, { 77901, 10, -4 }, { 80908, 10, -4 }, { 51364, 10, -4 }, { 6764, 10, -3 }, { 87749, 10, -4 }, { 90756, 10, -4 }, { 47944, 10, -4 }, { 6422, 10, -3 }, { 94177, 10, -4 }, { 54372, 10, -4 }, { 58204, 10, -4 }, { 49544, 10, -4 }, { 66865, 10, -4 }, { 39696, 10, -4 }, { 49544, 10, -4 }, { 66865, 10, -4 }, { 58204, 10, -4 }, { 33268, 10, -4 }, { 36275, 10, -4 }, { 2342, 10, -3 }, { 26428, 10, -4 }, { 2, 10, 0 }, { 30261, 10, -4 }, { 39283, 10, -4 }, { 70495, 10, -4 }, { 67318, 10, -4 }, { 71795, 10, -4 }, { 77901, 10, -4 }, { 83029, 10, -4 }, { 75539, 10, -4 }, { 45258, 10, -4 }, { 51364, 10, -4 }, { 71625, 10, -4 }, { 73009, 10, -4 }, { 85628, 10, -4 }, { 93118, 10, -4 }, { 96862, 10, -4 }, { 90756, 10, -4 }, { 43959, 10, -4 }, { 42575, 10, -4 }, { 70326, 10, -4 }, { 6422, 10, -3 }, { 98162, 10, -4 }, { 99546, 10, -4 }, { 56492, 10, -4 }, { 49002, 10, -4 }, { 72234, 10, -4 }, { 44175, 10, -4 }, { 72234, 10, -4 }, { 58204, 10, -4 }, { 19435, 10, -4 }, { 24308, 10, -4 }, { 13894, 10, -4 }, { 3501, 10, -3 }, { 26275, 10, -4 }, { 25511, 10, -4 }, { 33457, 10, -4 }, { 37163, 10, -4 }, { 45109, 10, -4 } }, y { { 633, 10, -3 }, { 8991, 10, -4 }, { -25124, 10, -4 }, { 4594, 10, -4 }, { 15727, 10, -4 }, { -4803, 10, -4 }, { 12254, 10, -4 }, { 17464, 10, -4 }, { 23388, 10, -4 }, { -654, 10, -3 }, { 10518, 10, -4 }, { 2686, 10, -3 }, { 32784, 10, -4 }, { 1121, 10, -4 }, { 34521, 10, -4 }, { -133, 10, -3 }, { -633, 10, -3 }, { -633, 10, -3 }, { -8067, 10, -4 }, { -1633, 10, -3 }, { -1633, 10, -3 }, { -2133, 10, -3 }, { -406, 10, -4 }, { -17463, 10, -4 }, { -2143, 10, -4 }, { -192, 10, -2 }, { -1154, 10, -3 }, { 16651, 10, -4 }, { -34521, 10, -4 }, { -156, 10, -4 }, { 1465, 10, -3 }, { -588, 10, -3 }, { -11003, 10, -4 }, { 1808, 10, -3 }, { 15354, 10, -4 }, { 16387, 10, -4 }, { 11264, 10, -4 }, { 18638, 10, -4 }, { 26488, 10, -4 }, { -12366, 10, -4 }, { -964, 10, -3 }, { 11594, 10, -4 }, { 16718, 10, -4 }, { 3161, 10, -3 }, { 23761, 10, -4 }, { 33861, 10, -4 }, { 38984, 10, -4 }, { -3629, 10, -4 }, { 4221, 10, -4 }, { 40347, 10, -4 }, { 37621, 10, -4 }, { -323, 10, -3 }, { -1943, 10, -3 }, { -1943, 10, -3 }, { -2753, 10, -3 }, { 2607, 10, -4 }, { -25026, 10, -4 }, { -12616, 10, -4 }, { 20636, 10, -4 }, { 214, 10, -2 }, { 12666, 10, -4 }, { -324, 10, -2 }, { -40347, 10, -4 }, { -36642, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 18, 19, 19, 20, 21, 23, 24, 25, 26 }, aid2 { 17, 18, 20, 21, 23, 24, 22, 22, 25, 26, 27, 27 } } } } } }, 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 { 441, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371F07830020000000000000000000000000000000000003060 C1800000000000014000001A08000000000C048898023206800004208002204200000208002020 000888000608880C272284311A80302025C01508A80780E0EC0E80000008000800000000001000 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 "dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]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 "dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphine" }, { 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 "dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane" }, { 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 "dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane" }, { 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 "dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]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 "dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H35O2P/c1-27-23-17-11-18-24(28-2)26(23)22-16-9 -10-19-25(22)29(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h9-11,16-21H,3-8,12-15H2,1 -2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VNFWTIYUKDMAOP-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 { 67, 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 "410.23746735" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H35O2P" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C(=CC=C1)OC)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C(=CC=C1)OC)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4" }, { 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 { 185, 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 "410.23746735" } }, count { heavy-atom 29, 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 } } }