PC-Compounds ::= { { id { id cid 423856 }, 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 }, element { p, p, p, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 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, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 41, 42, 43, 44 }, aid2 { 5, 9, 10, 6, 11, 12, 7, 13, 14, 5, 6, 7, 8, 45, 46, 47, 48, 49, 50, 51, 52, 53, 15, 21, 16, 22, 17, 23, 18, 24, 19, 25, 20, 26, 27, 54, 28, 55, 29, 56, 30, 57, 31, 58, 32, 59, 33, 60, 34, 61, 35, 62, 36, 63, 37, 64, 38, 65, 39, 66, 40, 67, 41, 68, 42, 69, 43, 70, 44, 71, 39, 72, 40, 73, 41, 74, 42, 75, 43, 76, 44, 77, 78, 79, 80, 81, 82, 83 }, order { 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, 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 } }, 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 }, conformers { { x { { 5, 10, 0 }, { 6, 10, 0 }, { 7366, 10, -3 }, { 65, 10, -1 }, { 55, 10, -1 }, { 65, 10, -1 }, { 65, 10, -1 }, { 75, 10, -1 }, { 50001, 10, -4 }, { 4, 10, 0 }, { 65, 10, -1 }, { 5, 10, 0 }, { 7366, 10, -3 }, { 8232, 10, -3 }, { 4134, 10, -3 }, { 35, 10, -1 }, { 6, 10, 0 }, { 45, 10, -1 }, { 8232, 10, -3 }, { 8232, 10, -3 }, { 5866, 10, -3 }, { 35, 10, -1 }, { 75, 10, -1 }, { 45, 10, -1 }, { 65, 10, -1 }, { 90981, 10, -4 }, { 4134, 10, -3 }, { 25, 10, -1 }, { 65, 10, -1 }, { 35, 10, -1 }, { 8232, 10, -3 }, { 90981, 10, -4 }, { 5866, 10, -3 }, { 25, 10, -1 }, { 8, 10, 0 }, { 35, 10, -1 }, { 65, 10, -1 }, { 99641, 10, -4 }, { 50001, 10, -4 }, { 2, 10, 0 }, { 75, 10, -1 }, { 3, 10, 0 }, { 7366, 10, -3 }, { 99641, 10, -4 }, { 56077, 10, -4 }, { 49174, 10, -4 }, { 70826, 10, -4 }, { 59011, 10, -4 }, { 58894, 10, -4 }, { 6288, 10, -3 }, { 75, 10, -1 }, { 812, 10, -2 }, { 75, 10, -1 }, { 35971, 10, -4 }, { 381, 10, -2 }, { 538, 10, -2 }, { 481, 10, -2 }, { 8769, 10, -3 }, { 76951, 10, -4 }, { 6403, 10, -3 }, { 381, 10, -2 }, { 781, 10, -2 }, { 481, 10, -2 }, { 59631, 10, -4 }, { 90981, 10, -4 }, { 35971, 10, -4 }, { 219, 10, -2 }, { 619, 10, -2 }, { 31901, 10, -4 }, { 8769, 10, -3 }, { 90981, 10, -4 }, { 6403, 10, -3 }, { 219, 10, -2 }, { 862, 10, -2 }, { 319, 10, -2 }, { 59631, 10, -4 }, { 10501, 10, -3 }, { 50001, 10, -4 }, { 138, 10, -2 }, { 781, 10, -2 }, { 238, 10, -2 }, { 7366, 10, -3 }, { 10501, 10, -3 } }, y { { -8481, 10, -4 }, { 1884, 10, -3 }, { -1482, 10, -3 }, { 179, 10, -4 }, { 179, 10, -4 }, { 1018, 10, -3 }, { -9821, 10, -4 }, { 179, 10, -4 }, { -18481, 10, -4 }, { -8481, 10, -4 }, { 275, 10, -2 }, { 18841, 10, -4 }, { -2482, 10, -3 }, { -9821, 10, -4 }, { -23481, 10, -4 }, { 179, 10, -4 }, { 3616, 10, -3 }, { 275, 10, -2 }, { -2982, 10, -3 }, { 179, 10, -4 }, { -23481, 10, -4 }, { -17141, 10, -4 }, { 275, 10, -2 }, { 1018, 10, -3 }, { -2982, 10, -3 }, { -1482, 10, -3 }, { -33481, 10, -4 }, { 179, 10, -4 }, { 4482, 10, -3 }, { 27501, 10, -4 }, { -3982, 10, -3 }, { 5179, 10, -4 }, { -33481, 10, -4 }, { -17141, 10, -4 }, { 3616, 10, -3 }, { 1018, 10, -3 }, { -3982, 10, -3 }, { -9821, 10, -4 }, { -38481, 10, -4 }, { -8481, 10, -4 }, { 4482, 10, -3 }, { 1884, 10, -3 }, { -4482, 10, -3 }, { 179, 10, -4 }, { 6285, 10, -4 }, { 23, 10, -2 }, { 8059, 10, -4 }, { 8575, 10, -4 }, { -8744, 10, -4 }, { -15647, 10, -4 }, { -6021, 10, -4 }, { 179, 10, -4 }, { 6379, 10, -4 }, { -20381, 10, -4 }, { 5549, 10, -4 }, { 3616, 10, -3 }, { 32869, 10, -4 }, { -2672, 10, -3 }, { 3279, 10, -4 }, { -20381, 10, -4 }, { -2251, 10, -3 }, { 22131, 10, -4 }, { 481, 10, -3 }, { -2672, 10, -3 }, { -21021, 10, -4 }, { -36581, 10, -4 }, { 5549, 10, -4 }, { 5019, 10, -3 }, { 3287, 10, -3 }, { -4292, 10, -3 }, { 1138, 10, -3 }, { -36581, 10, -4 }, { -2251, 10, -3 }, { 3616, 10, -3 }, { 4811, 10, -4 }, { -4292, 10, -3 }, { -1292, 10, -3 }, { -44681, 10, -4 }, { -8481, 10, -4 }, { 5019, 10, -3 }, { 18841, 10, -4 }, { -5102, 10, -3 }, { 3279, 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 { 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 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 }, aid2 { 15, 21, 16, 22, 17, 23, 18, 24, 19, 25, 20, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 39, 40, 41, 42, 43, 44 } } } } } }, 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 { 619, 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 0 }, { 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 12 }, { 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 '00000371F07C00030000000000000000000000000000000000003060 C1830000000000015400001808000000000E008810003200800000208000204200000200002000 000888000000880820228011108020002080000888070000000000000000000000000000000000 000000000000000000'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 "[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methy l-propyl]-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 "[3-diphenylphosphino-2-(diphenylphosphinomethyl)-2-methylp ropyl]-diphenylphosphine" }, { 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 "[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methy lpropyl]-diphenylphosphane" }, { 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 "[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methy lpropyl]-diphenylphosphane" }, { 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 "[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methy l-propyl]-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 "[3-diphenylphosphino-2-(diphenylphosphinomethyl)-2-methyl- propyl]-diphenyl-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/C41H39P3/c1-41(32-42(35-20-8-2-9-21-35)36-22-10-3 -11-23-36,33-43(37-24-12-4-13-25-37)38-26-14-5-15-27-38)34-44(39-28-16-6-17-29 -39)40-30-18-7-19-31-40/h2-31H,32-34H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BARUNXKDFNLHEV-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 { 94, 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 "624.22646224" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C41H39P3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "624.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CP(C1=CC=CC=C1)C2=CC=CC=C2)(CP(C3=CC=CC=C3)C4=CC=CC=C4) CP(C5=CC=CC=C5)C6=CC=CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CP(C1=CC=CC=C1)C2=CC=CC=C2)(CP(C3=CC=CC=C3)C4=CC=CC=C4) CP(C5=CC=CC=C5)C6=CC=CC=C6" }, { 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 { 0, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "624.22646224" } }, count { heavy-atom 44, 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 } } }