PC-Compounds ::= { { id { id cid 70680206 }, 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 }, element { ru, p, o, o, o, n, 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, 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 2 }, { aid 3, value -1 }, { aid 4, value 1 }, { aid 13, value -1 }, { aid 34, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 2, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 2, 3, 6, 7, 13, 34, 8, 9, 10, 24, 13, 24, 11, 12, 14, 21, 11, 35, 36, 15, 16, 17, 18, 19, 20, 22, 14, 23, 25, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 27, 55, 26, 56, 26, 57, 29, 28, 58, 59, 28, 60, 61, 30, 62, 63, 31, 64, 65, 32, 66, 67, 33, 68, 69, 70, 71, 72 }, order { complex, complex, complex, complex, complex, complex, single, single, single, single, triple, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 70128, 10, -4 }, { 64205, 10, -4 }, { 62038, 10, -4 }, { 50128, 10, -4 }, { 63848, 10, -4 }, { 78218, 10, -4 }, { 73218, 10, -4 }, { 69095, 10, -4 }, { 62902, 10, -4 }, { 54342, 10, -4 }, { 79147, 10, -4 }, { 86308, 10, -4 }, { 60128, 10, -4 }, { 83218, 10, -4 }, { 61599, 10, -4 }, { 70838, 10, -4 }, { 53663, 10, -4 }, { 44478, 10, -4 }, { 47983, 10, -4 }, { 54252, 10, -4 }, { 67872, 10, -4 }, { 8863, 10, -3 }, { 95888, 10, -4 }, { 5797, 10, -3 }, { 88565, 10, -4 }, { 97057, 10, -4 }, { 7301, 10, -3 }, { 83426, 10, -4 }, { 48025, 10, -4 }, { 43958, 10, -4 }, { 34013, 10, -4 }, { 29945, 10, -4 }, { 2, 10, 0 }, { 68212, 10, -4 }, { 63295, 10, -4 }, { 70424, 10, -4 }, { 55452, 10, -4 }, { 60792, 10, -4 }, { 67746, 10, -4 }, { 67065, 10, -4 }, { 75758, 10, -4 }, { 74611, 10, -4 }, { 5129, 10, -3 }, { 47936, 10, -4 }, { 56037, 10, -4 }, { 455, 10, -2 }, { 38363, 10, -4 }, { 43456, 10, -4 }, { 43198, 10, -4 }, { 44041, 10, -4 }, { 52768, 10, -4 }, { 60451, 10, -4 }, { 54196, 10, -4 }, { 48052, 10, -4 }, { 61672, 10, -4 }, { 89254, 10, -4 }, { 100862, 10, -4 }, { 94764, 10, -4 }, { 102731, 10, -4 }, { 69889, 10, -4 }, { 86547, 10, -4 }, { 42009, 10, -4 }, { 48458, 10, -4 }, { 49974, 10, -4 }, { 43525, 10, -4 }, { 27997, 10, -4 }, { 34445, 10, -4 }, { 35961, 10, -4 }, { 29513, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 } }, y { { -4219, 10, -4 }, { -12372, 10, -4 }, { 1659, 10, -4 }, { -4219, 10, -4 }, { 18885, 10, -4 }, { -10096, 10, -4 }, { 5292, 10, -4 }, { -21184, 10, -4 }, { -22287, 10, -4 }, { -10724, 10, -4 }, { -20471, 10, -4 }, { -4219, 10, -4 }, { -4219, 10, -4 }, { 5292, 10, -4 }, { -32201, 10, -4 }, { -28372, 10, -4 }, { -26115, 10, -4 }, { -9076, 10, -4 }, { -18441, 10, -4 }, { -724, 10, -4 }, { 14231, 10, -4 }, { -24781, 10, -4 }, { -8308, 10, -4 }, { 10795, 10, -4 }, { 14231, 10, -4 }, { -18659, 10, -4 }, { 23292, 10, -4 }, { 23292, 10, -4 }, { 1184, 10, -3 }, { 20975, 10, -4 }, { 22021, 10, -4 }, { 31156, 10, -4 }, { 32201, 10, -4 }, { 1678, 10, -4 }, { -23375, 10, -4 }, { -2724, 10, -3 }, { -31394, 10, -4 }, { -38348, 10, -4 }, { -33009, 10, -4 }, { -33292, 10, -4 }, { -32145, 10, -4 }, { -23452, 10, -4 }, { -20388, 10, -4 }, { -28489, 10, -4 }, { -31843, 10, -4 }, { -2961, 10, -4 }, { -8054, 10, -4 }, { -15191, 10, -4 }, { -14499, 10, -4 }, { -23226, 10, -4 }, { -22384, 10, -4 }, { -669, 10, -4 }, { 5475, 10, -4 }, { -78, 10, -3 }, { 1416, 10, -3 }, { -3095, 10, -3 }, { -4606, 10, -4 }, { 1416, 10, -3 }, { -21159, 10, -4 }, { 28649, 10, -4 }, { 28649, 10, -4 }, { 1034, 10, -3 }, { 5655, 10, -4 }, { 22475, 10, -4 }, { 2716, 10, -3 }, { 20521, 10, -4 }, { 15836, 10, -4 }, { 32656, 10, -4 }, { 37341, 10, -4 }, { 38367, 10, -4 }, { 3285, 10, -3 }, { 26035, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 11, 12, 14, 21, 22, 23, 25, 27 }, aid2 { 11, 12, 14, 21, 22, 23, 25, 27, 26, 26, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 529, 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 6 }, { 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 7 }, { 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 '00000371F07B3002000000000020000000000000000162C000002C58 0000000016005801E000001E08000000000C08C996043E8892081020A80134F74C008280203102 2008D8213864980860F2C09191942008648000C8C80798C8800000000000000000000000000000 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 "carbon monoxide;ditert-butyl-[[6-(2-pyridyl)-2-pyridyl]methyl]phosphane;hexanoate;hy dride;ruthenium(2+)" }, { 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 "carbon monoxide;ditert-butyl-[[6-(2-pyridinyl)-2-pyridinyl]methyl]phosphine;hexanoat e;hydride;ruthenium(2+)" }, { 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 "carbon monoxide;ditert-butyl-[(6-pyridin-2-ylpyridin-2-yl)methyl]phosphane;he xanoate;hydride;ruthenium(2+)" }, { 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 "carbon monoxide;ditert-butyl-[(6-pyridin-2-ylpyridin-2-yl)methyl]phosphane;hexanoate ;hydride;ruthenium(2+)" }, { 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 "carbon monoxide;ditert-butyl-[(6-pyridin-2-ylpyridin-2-yl)methyl]phosphane;hexanoate ;hydride;ruthenium(2+)" }, { 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 "carbon monoxide;ditert-butyl-[[6-(2-pyridyl)-2-pyridyl]methyl]phosphine;hexanoate;hy dride;ruthenium(2+)" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H27N2P.C6H12O2.CO.Ru.H/c1-18(2,3)22(19(4,5)6)1 4-15-10-9-12-17(21-15)16-11-7-8-13-20-16;1-2-3-4-5-6(7)8;1-2;;/h7-13H,14H2,1-6 H3;2-5H2,1H3,(H,7,8);;;/q;;;+2;-1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JLSPALOGWHHHAM-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "560.174170" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H39N2O3PRu" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[H-].CCCCCC(=O)[O-].CC(C)(C)P(CC1=NC(=CC=C1)C2=CC=CC=N2)C( C)(C)C.[C-]#[O+].[Ru+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[H-].CCCCCC(=O)[O-].CC(C)(C)P(CC1=NC(=CC=C1)C2=CC=CC=N2)C( C)(C)C.[C-]#[O+].[Ru+2]" }, { 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 { 669, 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 "560.174170" } }, count { heavy-atom 33, 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 5, tautomers -1 } } }