PC-Compounds ::= { { id { id cid 58760697 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9 }, element { pd, k, k, o, o, o, o, c, h }, charge { { aid 8, value -1 } }, radical { { aid 2, type doublet }, { aid 3, type doublet } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 6, 7 }, aid2 { 2, 3, 5, 8, 7, 8, 8, 9 }, order { complex, complex, double, complex, single, single, double, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9 }, conformers { { x { { 27071, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 43801, 10, -4 }, { 34142, 10, -4 }, { 31554, 10, -4 }, { 50872, 10, -4 }, { 34142, 10, -4 }, { 56861, 10, -4 } }, y { { -483, 10, -3 }, { -11901, 10, -4 }, { 2241, 10, -4 }, { -347, 10, -4 }, { -11901, 10, -4 }, { 11901, 10, -4 }, { 6724, 10, -4 }, { 2241, 10, -4 }, { 512, 10, -3 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 352, 10, -1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371000038000060000000080000000000000000000000000000 00000000000000000000000200000C000000000000000008000000000800000008000000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/CHO3.2K.O.Pd/c2-1-4-3;;;;/h3H;;;;/q-1;;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QUHDHQAEFDABOF-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "260.81838" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "CHK2O4Pd-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.08.13" }, value sval "261.63" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[C-](=O)OO.O=[Pd].[K].[K]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[C-](=O)OO.O=[Pd].[K].[K]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 636, 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 "260.81838" } }, count { heavy-atom 8, 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 4, tautomers -1 } } }