PC-Compounds ::= { { id { id cid 70680208 }, 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 }, 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, 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 30, 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 }, aid2 { 2, 3, 6, 7, 13, 30, 8, 9, 10, 24, 13, 24, 11, 12, 14, 21, 11, 31, 32, 15, 16, 17, 18, 19, 20, 22, 14, 23, 25, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 27, 51, 26, 52, 26, 53, 29, 28, 54, 55, 28, 56, 57, 58, 59, 60 }, 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 } }, 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 }, conformers { { x { { 4565, 10, -3 }, { 39727, 10, -4 }, { 3756, 10, -3 }, { 2565, 10, -3 }, { 3937, 10, -3 }, { 5374, 10, -3 }, { 4874, 10, -3 }, { 44616, 10, -4 }, { 38424, 10, -4 }, { 29863, 10, -4 }, { 54669, 10, -4 }, { 6183, 10, -3 }, { 3565, 10, -3 }, { 5874, 10, -3 }, { 37121, 10, -4 }, { 4636, 10, -3 }, { 29185, 10, -4 }, { 2, 10, 0 }, { 23505, 10, -4 }, { 29774, 10, -4 }, { 43393, 10, -4 }, { 64152, 10, -4 }, { 7141, 10, -3 }, { 33492, 10, -4 }, { 64086, 10, -4 }, { 72579, 10, -4 }, { 48532, 10, -4 }, { 58948, 10, -4 }, { 23547, 10, -4 }, { 43734, 10, -4 }, { 38817, 10, -4 }, { 45946, 10, -4 }, { 30974, 10, -4 }, { 36313, 10, -4 }, { 43268, 10, -4 }, { 42587, 10, -4 }, { 5128, 10, -3 }, { 50132, 10, -4 }, { 26812, 10, -4 }, { 23458, 10, -4 }, { 31559, 10, -4 }, { 21022, 10, -4 }, { 13885, 10, -4 }, { 18978, 10, -4 }, { 1872, 10, -3 }, { 19563, 10, -4 }, { 2829, 10, -3 }, { 35973, 10, -4 }, { 29718, 10, -4 }, { 23574, 10, -4 }, { 37194, 10, -4 }, { 64776, 10, -4 }, { 76384, 10, -4 }, { 70286, 10, -4 }, { 78252, 10, -4 }, { 45411, 10, -4 }, { 62069, 10, -4 }, { 24195, 10, -4 }, { 17381, 10, -4 }, { 22899, 10, -4 } }, y { { 236, 10, -4 }, { -7917, 10, -4 }, { 6114, 10, -4 }, { 236, 10, -4 }, { 2334, 10, -3 }, { -5642, 10, -4 }, { 9747, 10, -4 }, { -16729, 10, -4 }, { -17832, 10, -4 }, { -6269, 10, -4 }, { -16017, 10, -4 }, { 236, 10, -4 }, { 236, 10, -4 }, { 9747, 10, -4 }, { -27747, 10, -4 }, { -23918, 10, -4 }, { -21661, 10, -4 }, { -4621, 10, -4 }, { -13987, 10, -4 }, { 373, 10, -3 }, { 18686, 10, -4 }, { -20327, 10, -4 }, { -3853, 10, -4 }, { 15249, 10, -4 }, { 18686, 10, -4 }, { -14204, 10, -4 }, { 27747, 10, -4 }, { 27747, 10, -4 }, { 16295, 10, -4 }, { 6133, 10, -4 }, { -18921, 10, -4 }, { -22785, 10, -4 }, { -26939, 10, -4 }, { -33894, 10, -4 }, { -28554, 10, -4 }, { -28837, 10, -4 }, { -2769, 10, -3 }, { -18998, 10, -4 }, { -15933, 10, -4 }, { -24034, 10, -4 }, { -27388, 10, -4 }, { 1494, 10, -4 }, { -3599, 10, -4 }, { -10736, 10, -4 }, { -10044, 10, -4 }, { -18772, 10, -4 }, { -17929, 10, -4 }, { 3786, 10, -4 }, { 993, 10, -3 }, { 3675, 10, -4 }, { 18614, 10, -4 }, { -26495, 10, -4 }, { -151, 10, -4 }, { 18614, 10, -4 }, { -16704, 10, -4 }, { 33104, 10, -4 }, { 33104, 10, -4 }, { 22461, 10, -4 }, { 16943, 10, -4 }, { 10129, 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 { 471, 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 3 }, { 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 '00000371E07B3002000000000020000000000000000162C000002C58 0000000016005801E000001E08000000000C08C996043E8892081020A80134F74C008280203102 2008D8203864980860E2C09191942008608000C8C8071080800000000000000000000000000000 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;hydride;ruth enium(2+);acetate" }, { 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;hydride; ruthenium(2+);acetate" }, { 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;hy dride;ruthenium(2+);acetate" }, { 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;hydride;r uthenium(2+);acetate" }, { 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;hydride;r uthenium(2+);ethanoate" }, { 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;hydride;ruth enium(2+);acetate" }, { 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.C2H4O2.CO.Ru.H/c1-18(2,3)22(19(4,5)6)14 -15-10-9-12-17(21-15)16-11-7-8-13-20-16;1-2(3)4;1-2;;/h7-13H,14H2,1-6H3;1H3,(H ,3,4);;;/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 "NLKDGXSDRQJDBB-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 "504.111570" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H31N2O3PRu" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "503.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[H-].CC(=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-].CC(=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 "504.111570" } }, 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 5, tautomers -1 } } }