PC-Compounds ::= { { id { id cid 54711470 }, 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 }, element { pd, o, n, 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 }, charge { { aid 17, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27 }, aid2 { 2, 17, 9, 4, 8, 14, 34, 26, 27, 7, 8, 11, 10, 13, 9, 12, 12, 28, 15, 29, 30, 16, 31, 17, 18, 16, 32, 33, 19, 20, 35, 21, 36, 21, 37, 38, 23, 24, 25, 26, 39, 27, 40, 41, 42, 43, 44, 45 }, order { complex, complex, double, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 4, right 8, rtop 9, rbottom 6, parity opposite, type planar } }, 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 }, conformers { { x { { 62721, 10, -4 }, { 58894, 10, -4 }, { 81199, 10, -4 }, { 85025, 10, -4 }, { 1403, 10, -3 }, { 73478, 10, -4 }, { 65264, 10, -4 }, { 7196, 10, -3 }, { 62721, 10, -4 }, { 5564, 10, -3 }, { 83596, 10, -4 }, { 5436, 10, -3 }, { 66597, 10, -4 }, { 81199, 10, -4 }, { 85178, 10, -4 }, { 76621, 10, -4 }, { 7196, 10, -3 }, { 89559, 10, -4 }, { 70441, 10, -4 }, { 88279, 10, -4 }, { 78656, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 50707, 10, -4 }, { 88441, 10, -4 }, { 4866, 10, -3 }, { 61664, 10, -4 }, { 90933, 10, -4 }, { 77454, 10, -4 }, { 91225, 10, -4 }, { 95259, 10, -4 }, { 64686, 10, -4 }, { 93212, 10, -4 }, { 77823, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 2023, 10, -3 }, { 1403, 10, -3 }, { 783, 10, -3 }, { 0, 10, 0 }, { 28059, 10, -4 } }, y { { 60078, 10, -4 }, { 50839, 10, -4 }, { 416, 10, -2 }, { 50839, 10, -4 }, { 25279, 10, -4 }, { 27468, 10, -4 }, { 21064, 10, -4 }, { 37773, 10, -4 }, { 416, 10, -2 }, { 2505, 10, -3 }, { 23549, 10, -4 }, { 35387, 10, -4 }, { 10296, 10, -4 }, { 60078, 10, -4 }, { 12815, 10, -4 }, { 6144, 10, -4 }, { 63904, 10, -4 }, { 6629, 10, -3 }, { 74209, 10, -4 }, { 76628, 10, -4 }, { 80614, 10, -4 }, { 45279, 10, -4 }, { 40279, 10, -4 }, { 40279, 10, -4 }, { 55279, 10, -4 }, { 30279, 10, -4 }, { 30279, 10, -4 }, { 21294, 10, -4 }, { 27417, 10, -4 }, { 37826, 10, -4 }, { 6541, 10, -4 }, { 10509, 10, -4 }, { 0, 10, 0 }, { 50839, 10, -4 }, { 63852, 10, -4 }, { 76516, 10, -4 }, { 80383, 10, -4 }, { 86758, 10, -4 }, { 43379, 10, -4 }, { 43379, 10, -4 }, { 55279, 10, -4 }, { 61479, 10, -4 }, { 55279, 10, -4 }, { 27179, 10, -4 }, { 27179, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 11, 13, 14, 14, 15, 17, 18, 19, 20, 22, 22, 23, 24 }, aid2 { 26, 27, 7, 11, 13, 15, 16, 17, 18, 16, 19, 20, 21, 21, 23, 24, 26, 27 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 575, 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 5 }, { 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 1 }, { 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 0 }, { 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 '00000371E07B20000000000000080000000000000000000000003C40 8100000010000081C000001E00180000000C0CC19A043E80926A1000A803B47744009280203102 2018D8213864D80820F2C09591842008608800C8C9871888808E80000000001000000000000000 200000000000000000'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 "4-methylpyridine;palladium;(1E)-1-(phenylhydrazono)naphtha len-2-one" }, { 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 "4-methylpyridine;palladium;(1E)-1-(phenylhydrazinylidene)- 2-naphthalenone" }, { 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 "4-methylpyridine;palladium;(1E)-1-(phenylhydrazinyl idene)naphthalen-2-one" }, { 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 "4-methylpyridine;palladium;(1E)-1-(phenylhydrazinylidene)n aphthalen-2-one" }, { 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 "4-methylpyridine;palladium;(1E)-1-(phenylhydrazinylidene)n aphthalen-2-one" }, { 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 "gamma-picoline;palladium;(1E)-1-(phenylhydrazono)naphthale n-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H11N2O.C6H7N.Pd/c19-15-11-10-12-6-4-5-9-14(12) 16(15)18-17-13-7-2-1-3-8-13;1-6-2-4-7-5-3-6;/h1-7,9-11,17H;2-5H,1H3;/q-1;;/b18 -16+;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QMBAHDYZWVOFFM-DDVLFWKVSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.04847" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H18N3OPd-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "446.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=NC=C1.C1=CC=C([C-]=C1)NN=C2C(=O)C=CC3=CC=CC=C32.[Pd]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=NC=C1.C1=CC=C([C-]=C1)N/N=C\2/C(=O)C=CC3=CC=CC=C32. [Pd]" }, { 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 { 544, 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 "446.04847" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }