PC-Compounds ::= { { id { id cid 58445422 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { pt, f, o, o, o, o, o, o, o, o, n, 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, 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, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 11, value -1 }, { aid 12, value -1 }, { aid 13, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 3, 4, 11, 12, 13, 14, 22, 18, 43, 19, 44, 14, 14, 16, 17, 18, 19, 16, 17, 45, 46, 47, 48, 16, 23, 51, 22, 20, 21, 24, 25, 49, 26, 27, 50, 23, 52, 28, 29, 53, 54, 55, 56, 57, 58, 30, 31, 32, 59, 33, 60, 34, 61, 35, 62, 36, 63, 36, 64, 37, 65, 37, 66, 38, 40, 39, 67, 68, 41, 42, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, order { complex, complex, complex, complex, complex, complex, single, single, single, single, single, single, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 18, top 24, bottom 25, below 49, parity any, type tetrahedral }, tetrahedral { center 21, above 19, top 26, bottom 27, below 50, parity any, type tetrahedral } }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 53463, 10, -4 }, { 37879, 10, -4 }, { 51727, 10, -4 }, { 61124, 10, -4 }, { 38463, 10, -4 }, { 53464, 10, -4 }, { 7252, 10, -3 }, { 3654, 10, -3 }, { 35451, 10, -4 }, { 774, 10, -2 }, { 552, 10, -2 }, { 44066, 10, -4 }, { 6286, 10, -3 }, { 48463, 10, -4 }, { 6386, 10, -3 }, { 6386, 10, -3 }, { 4654, 10, -3 }, { 45299, 10, -4 }, { 70972, 10, -4 }, { 48719, 10, -4 }, { 74392, 10, -4 }, { 4654, 10, -3 }, { 552, 10, -2 }, { 42291, 10, -4 }, { 58567, 10, -4 }, { 67964, 10, -4 }, { 8424, 10, -3 }, { 32443, 10, -4 }, { 45712, 10, -4 }, { 8766, 10, -3 }, { 90668, 10, -4 }, { 26015, 10, -4 }, { 39284, 10, -4 }, { 97508, 10, -4 }, { 100516, 10, -4 }, { 29436, 10, -4 }, { 103936, 10, -4 }, { 23008, 10, -4 }, { 26428, 10, -4 }, { 113784, 10, -4 }, { 2, 10, 0 }, { 36276, 10, -4 }, { 53847, 10, -4 }, { 60047, 10, -4 }, { 40081, 10, -4 }, { 39317, 10, -4 }, { 6761, 10, -3 }, { 6596, 10, -3 }, { 5084, 10, -3 }, { 76513, 10, -4 }, { 69229, 10, -4 }, { 552, 10, -2 }, { 59644, 10, -4 }, { 64673, 10, -4 }, { 57491, 10, -4 }, { 72714, 10, -4 }, { 63979, 10, -4 }, { 63215, 10, -4 }, { 30323, 10, -4 }, { 51817, 10, -4 }, { 83675, 10, -4 }, { 88547, 10, -4 }, { 1991, 10, -3 }, { 41404, 10, -4 }, { 99629, 10, -4 }, { 104501, 10, -4 }, { 17638, 10, -4 }, { 19022, 10, -4 }, { 30413, 10, -4 }, { 114861, 10, -4 }, { 11989, 10, -3 }, { 112708, 10, -4 }, { 2475, 10, -3 }, { 16015, 10, -4 }, { 1525, 10, -3 }, { 37353, 10, -4 }, { 42382, 10, -4 }, { 35199, 10, -4 } }, y { { -22378, 10, -4 }, { -52226, 10, -4 }, { -1253, 10, -3 }, { -1595, 10, -3 }, { -31038, 10, -4 }, { -39699, 10, -4 }, { -32226, 10, -4 }, { -37226, 10, -4 }, { -6605, 10, -4 }, { -21874, 10, -4 }, { -32226, 10, -4 }, { -18958, 10, -4 }, { -25798, 10, -4 }, { -31038, 10, -4 }, { -47226, 10, -4 }, { -37226, 10, -4 }, { -37226, 10, -4 }, { -487, 10, -3 }, { -14214, 10, -4 }, { 4527, 10, -4 }, { -4817, 10, -4 }, { -47226, 10, -4 }, { -52226, 10, -4 }, { 12188, 10, -4 }, { 6264, 10, -4 }, { 2843, 10, -4 }, { -308, 10, -3 }, { 10451, 10, -4 }, { 21585, 10, -4 }, { 6316, 10, -4 }, { -10741, 10, -4 }, { 18112, 10, -4 }, { 29245, 10, -4 }, { 8053, 10, -4 }, { -9004, 10, -4 }, { 27508, 10, -4 }, { 392, 10, -4 }, { 35169, 10, -4 }, { 44566, 10, -4 }, { 2129, 10, -4 }, { 52226, 10, -4 }, { 46302, 10, -4 }, { -6704, 10, -4 }, { -9845, 10, -4 }, { -14209, 10, -4 }, { -22943, 10, -4 }, { -21813, 10, -4 }, { -31168, 10, -4 }, { 10353, 10, -4 }, { 1009, 10, -4 }, { -50326, 10, -4 }, { -58426, 10, -4 }, { 158, 10, -4 }, { 734, 10, -3 }, { 1237, 10, -3 }, { 6829, 10, -4 }, { 7593, 10, -4 }, { -1142, 10, -4 }, { 4625, 10, -4 }, { 22661, 10, -4 }, { 11066, 10, -4 }, { -16567, 10, -4 }, { 17035, 10, -4 }, { 35071, 10, -4 }, { 13879, 10, -4 }, { -13754, 10, -4 }, { 38269, 10, -4 }, { 3042, 10, -3 }, { 39816, 10, -4 }, { -3977, 10, -4 }, { 3206, 10, -4 }, { 8235, 10, -4 }, { 56212, 10, -4 }, { 56976, 10, -4 }, { 48241, 10, -4 }, { 40197, 10, -4 }, { 47379, 10, -4 }, { 52408, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 15, 15, 17, 20, 21, 22, 24, 24, 27, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, aid2 { 16, 17, 16, 23, 22, 25, 26, 23, 28, 29, 30, 31, 32, 33, 34, 35, 36, 36, 37, 37 } } } } } }, charge -4, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 831, 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 "2021.10.14" }, value ival 13 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371F07BBD000000000000000004000000000000000000003060 80000000000000014000001F00140800000D00C19804330882C04200890221D659008200002000 000888810800C88820328015108060002CC7230888C788C8E08EC0000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "azanide;5-fluoro-1H-pyrimidin-3-ide-2,4-dione;2-(4-isobuty lphenyl)propanoic acid;platinum;2-(p-tolyl)propanoic acid;nitrite" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "azanide;5-fluoro-1H-pyrimidin-3-ide-2,4-dione;2-(4-methylp henyl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;platinum;nitrite" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "azanide;5-fluoro-1H-pyrimidin-3-ide-2,4-dione;2-(4- methylphenyl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;platinum;nitrite" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "azanide;5-fluoro-1H-pyrimidin-3-ide-2,4-dione;2-(4-methylp henyl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;platinum;nitrite" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "azanide;5-fluoranyl-1H-pyrimidin-3-ide-2,4-dione;2-(4-meth ylphenyl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;platinum;nitrite" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "azanide;5-fluoro-1H-pyrimidin-3-ide-2,4-quinone;2-(4-isobu tylphenyl)propionic acid;platinum;2-(p-tolyl)propionic acid;nitrite" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H18O2.C10H12O2.C4H3FN2O2.HNO2.2H2N.Pt/c1-9(2)8 -11-4-6-12(7-5-11)10(3)13(14)15;1-7-3-5-9(6-4-7)8(2)10(11)12;5-2-1-6-4(9)7-3(2 )8;2-1-3;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);3-6,8H,1-2H3,(H,11,12);1H,(H2,6,7,8 ,9);(H,2,3);2*1H2;/q;;;;2*-1;/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VCTKHMSBACNCTN-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "772.219586" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H36FN5O8Pt-4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "772.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C(C)C(=O)O.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1= C(C(=O)[N-]C(=O)N1)F.[NH2-].[NH2-].N(=O)[O-].[Pt]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C(C)C(=O)O.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1= C(C(=O)[N-]C(=O)N1)F.[NH2-].[NH2-].N(=O)[O-].[Pt]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 176, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "772.219586" } }, count { heavy-atom 42, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 7, tautomers -1 } } }