PC-Compounds ::= { { id { id cid 53465201 }, 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, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92 }, element { pt, f, o, 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, 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, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 4 } } }, bonds { aid1 { 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 39, 39, 40, 40, 40, 44, 45, 46 }, aid2 { 45, 41, 81, 42, 82, 41, 42, 12, 85, 43, 44, 16, 92, 16, 43, 44, 43, 46, 83, 86, 87, 88, 89, 90, 91, 19, 23, 24, 47, 20, 25, 26, 48, 21, 49, 50, 22, 51, 52, 31, 33, 32, 34, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 29, 35, 37, 30, 36, 38, 39, 41, 65, 40, 42, 66, 35, 67, 36, 68, 37, 69, 38, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 45, 46, 84 }, order { single, single, single, single, single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 29, above 27, top 39, bottom 41, below 65, parity any, type tetrahedral }, tetrahedral { center 30, above 28, top 40, bottom 42, below 66, 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, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92 }, conformers { { x { { 4269, 10, -3 }, { 70374, 10, -4 }, { 9904, 10, -3 }, { 15905, 10, -3 }, { 1077, 10, -2 }, { 167711, 10, -4 }, { 87695, 10, -4 }, { 105016, 10, -4 }, { 70374, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 87695, 10, -4 }, { 96355, 10, -4 }, { 11345, 10, -4 }, { 87695, 10, -4 }, { 866, 10, -3 }, { 8172, 10, -3 }, { 14173, 10, -3 }, { 9038, 10, -3 }, { 15039, 10, -3 }, { 9038, 10, -3 }, { 15039, 10, -3 }, { 8172, 10, -3 }, { 73059, 10, -4 }, { 14173, 10, -3 }, { 13307, 10, -3 }, { 9038, 10, -3 }, { 15039, 10, -3 }, { 9038, 10, -3 }, { 15039, 10, -3 }, { 9904, 10, -3 }, { 15905, 10, -3 }, { 8172, 10, -3 }, { 14173, 10, -3 }, { 9904, 10, -3 }, { 15905, 10, -3 }, { 8172, 10, -3 }, { 14173, 10, -3 }, { 8172, 10, -3 }, { 14173, 10, -3 }, { 9904, 10, -3 }, { 15905, 10, -3 }, { 96355, 10, -4 }, { 79035, 10, -4 }, { 79035, 10, -4 }, { 87695, 10, -4 }, { 7635, 10, -3 }, { 14173, 10, -3 }, { 925, 10, -2 }, { 96486, 10, -4 }, { 152511, 10, -4 }, { 156496, 10, -4 }, { 7552, 10, -3 }, { 8172, 10, -3 }, { 8792, 10, -3 }, { 76159, 10, -4 }, { 6769, 10, -3 }, { 69959, 10, -4 }, { 13553, 10, -3 }, { 14173, 10, -3 }, { 14793, 10, -3 }, { 13617, 10, -3 }, { 1277, 10, -2 }, { 12997, 10, -3 }, { 9038, 10, -3 }, { 145021, 10, -4 }, { 104409, 10, -4 }, { 16442, 10, -3 }, { 7635, 10, -3 }, { 13636, 10, -3 }, { 104409, 10, -4 }, { 16442, 10, -3 }, { 7635, 10, -3 }, { 13636, 10, -3 }, { 8482, 10, -3 }, { 7635, 10, -3 }, { 7862, 10, -3 }, { 14483, 10, -3 }, { 13636, 10, -3 }, { 13863, 10, -3 }, { 104409, 10, -4 }, { 16442, 10, -3 }, { 101725, 10, -4 }, { 87695, 10, -4 }, { 82326, 10, -4 }, { 16714, 10, -4 }, { 5976, 10, -4 }, { 11345, 10, -4 }, { 93064, 10, -4 }, { 82326, 10, -4 }, { 87695, 10, -4 }, { 2269, 10, -3 } }, y { { 8145, 10, -3 }, { 62, 10, -2 }, { 1355, 10, -2 }, { 1205, 10, -2 }, { 1205, 10, -2 }, { 1055, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 718, 10, -2 }, { 718, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 98, 10, -1 }, { 1648, 10, -2 }, { 668, 10, -2 }, { 755, 10, -2 }, { 605, 10, -2 }, { 805, 10, -2 }, { 655, 10, -2 }, { 905, 10, -2 }, { 755, 10, -2 }, { 655, 10, -2 }, { 805, 10, -2 }, { 505, 10, -2 }, { 655, 10, -2 }, { 1105, 10, -2 }, { 955, 10, -2 }, { 1205, 10, -2 }, { 1055, 10, -2 }, { 955, 10, -2 }, { 805, 10, -2 }, { 955, 10, -2 }, { 805, 10, -2 }, { 1055, 10, -2 }, { 905, 10, -2 }, { 1055, 10, -2 }, { 905, 10, -2 }, { 1255, 10, -2 }, { 1105, 10, -2 }, { 1255, 10, -2 }, { 1105, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 724, 10, -2 }, { 667, 10, -2 }, { 74674, 10, -4 }, { 81577, 10, -4 }, { 59674, 10, -4 }, { 66577, 10, -4 }, { 655, 10, -2 }, { 593, 10, -2 }, { 655, 10, -2 }, { 85869, 10, -4 }, { 836, 10, -2 }, { 75131, 10, -4 }, { 505, 10, -2 }, { 443, 10, -2 }, { 505, 10, -2 }, { 70869, 10, -4 }, { 686, 10, -2 }, { 60131, 10, -4 }, { 1267, 10, -2 }, { 1024, 10, -2 }, { 924, 10, -2 }, { 774, 10, -2 }, { 924, 10, -2 }, { 774, 10, -2 }, { 1086, 10, -2 }, { 936, 10, -2 }, { 1086, 10, -2 }, { 936, 10, -2 }, { 130869, 10, -4 }, { 1286, 10, -2 }, { 120131, 10, -4 }, { 115869, 10, -4 }, { 1136, 10, -2 }, { 105131, 10, -4 }, { 1386, 10, -2 }, { 1236, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 393, 10, -2 }, { 1011, 10, -2 }, { 1011, 10, -2 }, { 918, 10, -2 }, { 1679, 10, -2 }, { 1679, 10, -2 }, { 1586, 10, -2 }, { 687, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 21, 21, 22, 22, 27, 27, 28, 28, 29, 30, 31, 32, 33, 34, 44, 45 }, aid2 { 43, 44, 43, 46, 31, 33, 32, 34, 35, 37, 36, 38, 39, 40, 35, 36, 37, 38, 45, 46 } } } } } }, charge 4, 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 { 437, 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 13 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { 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 8 }, { 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 '00000371F07BBD000000000000000004000000000000000000003060 80000000000000014000001F00140800000D00C19804330882D04200890221D659008200002000 002888810800C88820328015108060002CC7230888C788C8E08EC0000000000000008000000000 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 "ammonia;5-fluoro-3-hydroxy-1H-pyrimidine-2,4-dione;2-(4-is obutylphenyl)propanoic acid;nitrous acid;platinum(4+)" }, { 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 "ammonia;5-fluoro-3-hydroxy-1H-pyrimidine-2,4-dione;2-[4-(2 -methylpropyl)phenyl]propanoic acid;nitrous acid;platinum(4+)" }, { 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 "azane;5-fluoro-3-hydroxy-1H-pyrimidine-2,4-dione;2- [4-(2-methylpropyl)phenyl]propanoic acid;nitrous acid;platinum(4+)" }, { 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 "azane;5-fluoro-3-hydroxy-1H-pyrimidine-2,4-dione;2-[4-(2-m ethylpropyl)phenyl]propanoic acid;nitrous acid;platinum(4+)" }, { 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 "azane;5-fluoranyl-3-oxidanyl-1H-pyrimidine-2,4-dione;2-[4- (2-methylpropyl)phenyl]propanoic acid;nitrous acid;platinum(4+)" }, { 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 "ammonia;5-fluoro-3-hydroxy-uracil;2-(4-isobutylphenyl)prop ionic acid;nitrous acid;platinum(4+)" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/2C13H18O2.C4H3FN2O3.HNO2.2H3N.Pt/c2*1-9(2)8-11-4- 6-12(7-5-11)10(3)13(14)15;5-2-1-6-4(9)7(10)3(2)8;2-1-3;;;/h2*4-7,9-10H,8H2,1-3 H3,(H,14,15);1,10H,(H,6,9);(H,2,3);2*1H3;/q;;;;;;+4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LPZSENMUQXSEHL-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 "834.292751" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H46FN5O9Pt+4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "834.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)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)O)F.N.N.N(=O)O.[Pt+4]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)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)O)F.N.N.N(=O)O.[Pt+4]" }, { 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 { 196, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "834.292751" } }, count { heavy-atom 46, 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 } } }