PC-Compounds ::= { { id { id cid 24898648 }, 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 }, element { pt, br, br, s, n, n, 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 }, charge { { aid 1, value 2 }, { aid 9, value -1 }, { aid 14, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25 }, aid2 { 9, 14, 25, 26, 14, 26, 7, 23, 8, 24, 8, 10, 11, 12, 13, 18, 27, 19, 28, 15, 29, 16, 30, 20, 17, 31, 17, 32, 33, 21, 34, 22, 35, 25, 36, 23, 37, 24, 38, 39, 40, 26 }, order { complex, complex, single, single, single, single, single, double, single, double, single, double, double, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double } }, 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 }, conformers { { x { { 16819, 10, -4 }, { 51251, 10, -4 }, { 40373, 10, -4 }, { 26524, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 16819, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 25479, 10, -4 }, { 8158, 10, -4 }, { 25479, 10, -4 }, { 25479, 10, -4 }, { 8158, 10, -4 }, { 16819, 10, -4 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 34614, 10, -4 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 41306, 10, -4 }, { 36306, 10, -4 }, { 25981, 10, -4 }, { 1403, 10, -3 }, { 30848, 10, -4 }, { 2789, 10, -4 }, { 30848, 10, -4 }, { 2789, 10, -4 }, { 16819, 10, -4 }, { 4001, 10, -3 }, { 0, 10, 0 }, { 35903, 10, -4 }, { 5404, 10, -3 }, { 0, 10, 0 }, { 5404, 10, -3 }, { 1403, 10, -3 } }, y { { 362, 10, -2 }, { 43519, 10, -4 }, { 6236, 10, -3 }, { 51145, 10, -4 }, { 10356, 10, -3 }, { 9356, 10, -3 }, { 10856, 10, -3 }, { 10356, 10, -3 }, { 262, 10, -2 }, { 11856, 10, -3 }, { 10856, 10, -3 }, { 212, 10, -2 }, { 212, 10, -2 }, { 412, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 12356, 10, -3 }, { 10356, 10, -3 }, { 37133, 10, -4 }, { 11856, 10, -3 }, { 9356, 10, -3 }, { 10856, 10, -3 }, { 8856, 10, -3 }, { 44564, 10, -4 }, { 53224, 10, -4 }, { 12166, 10, -3 }, { 11476, 10, -3 }, { 243, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 12976, 10, -3 }, { 10666, 10, -3 }, { 31068, 10, -4 }, { 12166, 10, -3 }, { 9046, 10, -3 }, { 10546, 10, -3 }, { 8236, 10, -3 } }, 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 }, aid1 { 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 25 }, aid2 { 14, 26, 7, 23, 8, 24, 10, 11, 12, 13, 18, 19, 15, 16, 20, 17, 17, 21, 22, 25, 23, 24, 26 } } } } } }, 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 { 42, 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 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 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 1 }, { 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 '00000371C07B00004018000000000004000000000001000000002C58 8000000000000001E000001C04400000018808C156043C8092081008A001346744008280203102 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 "benzene;4,5-dibromo-2H-thiophen-2-ide;platinum(2+);2-(2-py ridyl)pyridine" }, { 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 "benzene;4,5-dibromo-2H-thiophen-2-ide;platinum(2+);2-(2-py ridinyl)pyridine" }, { 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 "benzene;4,5-dibromo-2H-thiophen-2-ide;platinum(2+); 2-pyridin-2-ylpyridine" }, { 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 "benzene;4,5-dibromo-2H-thiophen-2-ide;platinum(2+);2-pyrid in-2-ylpyridine" }, { 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 "benzene;4,5-bis(bromanyl)-2H-thiophen-2-ide;platinum(2+);2 -pyridin-2-ylpyridine" }, { 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 "benzene;4,5-dibromo-2H-thiophen-2-ide;platinum(2+);2-(2-py ridyl)pyridine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H8N2.C6H5.C4HBr2S.Pt/c1-3-7-11-9(5-1)10-6-2-4- 8-12-10;1-2-4-6-5-3-1;5-3-1-2-7-4(3)6;/h1-8H;1-5H;1H;/q;2*-1;+2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UULUMMWEHPFGII-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 "668.88719" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H14Br2N2PtS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "669.3" }, { 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.C1=CC=NC(=C1)C2=CC=CC=N2.C1=[C-]SC(=C1Br)Br .[Pt+2]" }, { 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.C1=CC=NC(=C1)C2=CC=CC=N2.C1=[C-]SC(=C1Br)Br .[Pt+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 { 511, 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 "666.88924" } }, count { heavy-atom 26, 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 } } }