PC-Compounds ::= { { id { id cid 11072085 }, 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 }, element { pd, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39 }, aid2 { 2, 3, 14, 15, 6, 12, 7, 13, 28, 52, 29, 53, 10, 12, 18, 11, 13, 19, 16, 20, 17, 21, 14, 15, 22, 23, 22, 40, 23, 41, 24, 42, 25, 43, 26, 44, 27, 45, 46, 47, 26, 48, 27, 49, 50, 51, 30, 32, 31, 33, 34, 54, 35, 55, 36, 56, 37, 57, 38, 58, 39, 59, 38, 60, 39, 61, 62, 63 }, order { complex, complex, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 6, right 12, rtop 8, rbottom 14, parity same, type planar }, planar { left 5, ltop -1, lbottom 7, right 13, rtop 9, rbottom 15, parity same, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 107282, 10, -4 }, { 38, 10, -1 }, { 107282, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 29061, 10, -4 }, { 116222, 10, -4 }, { 29061, 10, -4 }, { 116222, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 125282, 10, -4 }, { 2, 10, 0 }, { 125282, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 29132, 10, -4 }, { 11615, 10, -3 }, { 29132, 10, -4 }, { 11615, 10, -3 }, { 6069, 10, -3 }, { 84592, 10, -4 }, { 14643, 10, -4 }, { 13064, 10, -3 }, { 14643, 10, -4 }, { 13064, 10, -3 }, { 6069, 10, -3 }, { 84592, 10, -4 }, { 6935, 10, -3 }, { 103991, 10, -4 }, { 41291, 10, -4 }, { 75932, 10, -4 }, { 6935, 10, -3 }, { 103991, 10, -4 }, { 41291, 10, -4 }, { 75932, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 } }, y { { 17327, 10, -4 }, { 12327, 10, -4 }, { 12327, 10, -4 }, { 2327, 10, -4 }, { 2327, 10, -4 }, { -2673, 10, -4 }, { -2673, 10, -4 }, { 17327, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { 27327, 10, -4 }, { 12327, 10, -4 }, { 12327, 10, -4 }, { 17327, 10, -4 }, { 17327, 10, -4 }, { 32327, 10, -4 }, { 32327, 10, -4 }, { 1198, 10, -3 }, { 1198, 10, -3 }, { 32673, 10, -4 }, { 32673, 10, -4 }, { 27327, 10, -4 }, { 27327, 10, -4 }, { 17118, 10, -4 }, { 17118, 10, -4 }, { 27535, 10, -4 }, { 27535, 10, -4 }, { -12673, 10, -4 }, { -12673, 10, -4 }, { -17673, 10, -4 }, { -17673, 10, -4 }, { -17673, 10, -4 }, { -17673, 10, -4 }, { -27673, 10, -4 }, { -27673, 10, -4 }, { -27673, 10, -4 }, { -27673, 10, -4 }, { -32673, 10, -4 }, { -32673, 10, -4 }, { 38527, 10, -4 }, { 38527, 10, -4 }, { 578, 10, -3 }, { 578, 10, -3 }, { 38873, 10, -4 }, { 38873, 10, -4 }, { 30427, 10, -4 }, { 30427, 10, -4 }, { 13998, 10, -4 }, { 13998, 10, -4 }, { 30656, 10, -4 }, { 30656, 10, -4 }, { 427, 10, -4 }, { 427, 10, -4 }, { -14573, 10, -4 }, { -14573, 10, -4 }, { -14573, 10, -4 }, { -14573, 10, -4 }, { -30773, 10, -4 }, { -30773, 10, -4 }, { -30773, 10, -4 }, { -30773, 10, -4 }, { -38873, 10, -4 }, { -38873, 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 }, aid1 { 8, 8, 9, 9, 10, 11, 18, 19, 20, 21, 24, 25, 28, 28, 29, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, aid2 { 10, 18, 11, 19, 20, 21, 24, 25, 26, 27, 26, 27, 30, 32, 31, 33, 34, 35, 36, 37, 38, 39, 38, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 87, 10, 1 } }, { 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 2 }, { 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 4 }, { 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 '00000371E07FB0000000000000080000000000000000000000003060 C1820000000000815400001E00180000000C0C81980030C080620000A803A47240009204002002 001888012064D80820B280959180200060980008C9871888808E80000000001000000000000000 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 "palladium;(1Z)-1-(phenylhydrazono)naphthalen-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 "palladium;(1Z)-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 "palladium;(1Z)-1-(phenylhydrazinylidene)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 "palladium;(1Z)-1-(phenylhydrazinylidene)naphthalen-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 "palladium;(1Z)-1-(phenylhydrazinylidene)naphthalen-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 "palladium;(1Z)-1-(phenylhydrazono)naphthalen-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/2C16H12N2O.Pd/c2*19-15-11-10-12-6-4-5-9-14(12)16( 15)18-17-13-7-2-1-3-8-13;/h2*1-11,17H;/b2*18-16-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HKOYMXXFZLAPAJ-UBVSDVRDSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "602.09341" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H24N4O2Pd" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "603.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32.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 "C1=CC=C(C=C1)N/N=C\2/C3=CC=CC=C3C=CC2=O.C1=CC=C(C=C1)N/N=C \2/C3=CC=CC=C3C=CC2=O.[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 { 829, 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 "602.09341" } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }