PC-Compounds ::= { { id { id cid 58445414 }, 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 }, 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, 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 2 }, { aid 6, value -1 }, { aid 12, value -1 }, { aid 13, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 3, 4, 5, 12, 13, 14, 27, 17, 44, 18, 45, 15, 46, 14, 14, 17, 18, 21, 22, 47, 48, 49, 50, 21, 22, 21, 28, 59, 19, 20, 23, 24, 51, 25, 26, 52, 27, 29, 30, 53, 54, 55, 56, 57, 58, 31, 32, 28, 60, 33, 61, 34, 62, 36, 63, 37, 64, 35, 65, 35, 66, 39, 38, 67, 38, 68, 41, 40, 69, 70, 42, 43, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, order { complex, complex, complex, complex, complex, complex, single, single, 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, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 17, top 23, bottom 24, below 51, parity any, type tetrahedral }, tetrahedral { center 20, above 18, top 25, bottom 26, below 52, 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 }, conformers { { x { { 76962, 10, -4 }, { 64641, 10, -4 }, { 71962, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 60686, 10, -4 }, { 57265, 10, -4 }, { 54641, 10, -4 }, { 99282, 10, -4 }, { 99282, 10, -4 }, { 64641, 10, -4 }, { 86962, 10, -4 }, { 71962, 10, -4 }, { 67114, 10, -4 }, { 81962, 10, -4 }, { 90622, 10, -4 }, { 63301, 10, -4 }, { 90622, 10, -4 }, { 63301, 10, -4 }, { 90622, 10, -4 }, { 90622, 10, -4 }, { 73301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 81962, 10, -4 }, { 99282, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 107942, 10, -4 }, { 99282, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 116603, 10, -4 }, { 107942, 10, -4 }, { 116603, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 125263, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 75062, 10, -4 }, { 81962, 10, -4 }, { 88162, 10, -4 }, { 90062, 10, -4 }, { 92331, 10, -4 }, { 75062, 10, -4 }, { 65762, 10, -4 }, { 68671, 10, -4 }, { 85252, 10, -4 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 85062, 10, -4 }, { 76592, 10, -4 }, { 78862, 10, -4 }, { 95991, 10, -4 }, { 81962, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 107942, 10, -4 }, { 93913, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 121972, 10, -4 }, { 107942, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 2866, 10, -3 }, { 128363, 10, -4 }, { 130632, 10, -4 }, { 122163, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 4042, 10, -3 }, { 4269, 10, -3 }, { 3422, 10, -3 } }, y { { -1, 10, 0 }, { -4866, 10, -3 }, { -134, 10, -3 }, { -134, 10, -3 }, { -1866, 10, -3 }, { -4076, 10, -4 }, { -13472, 10, -4 }, { -134, 10, -3 }, { -134, 10, -3 }, { -2866, 10, -3 }, { -3866, 10, -3 }, { -1, 10, 0 }, { -1866, 10, -3 }, { -11735, 10, -4 }, { -2866, 10, -3 }, { -4366, 10, -3 }, { 366, 10, -3 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 1366, 10, -3 }, { -3366, 10, -3 }, { -3366, 10, -3 }, { 1866, 10, -3 }, { 1866, 10, -3 }, { 1866, 10, -3 }, { 1866, 10, -3 }, { -4366, 10, -3 }, { -4866, 10, -3 }, { 1366, 10, -3 }, { 2866, 10, -3 }, { 1366, 10, -3 }, { 2866, 10, -3 }, { 1866, 10, -3 }, { 3366, 10, -3 }, { 2866, 10, -3 }, { 1866, 10, -3 }, { 3366, 10, -3 }, { 2866, 10, -3 }, { 3366, 10, -3 }, { 4366, 10, -3 }, { 3366, 10, -3 }, { 4866, 10, -3 }, { 4866, 10, -3 }, { 403, 10, -3 }, { 486, 10, -3 }, { -1866, 10, -3 }, { -4631, 10, -4 }, { -131, 10, -2 }, { -2403, 10, -3 }, { -1866, 10, -3 }, { 1056, 10, -3 }, { 1056, 10, -3 }, { 13291, 10, -4 }, { 2176, 10, -3 }, { 2403, 10, -3 }, { 2403, 10, -3 }, { 2176, 10, -3 }, { 13291, 10, -4 }, { -4676, 10, -3 }, { -5486, 10, -3 }, { 746, 10, -3 }, { 3176, 10, -3 }, { 746, 10, -3 }, { 3176, 10, -3 }, { 1556, 10, -3 }, { 3986, 10, -3 }, { 1556, 10, -3 }, { 3986, 10, -3 }, { 34737, 10, -4 }, { 27834, 10, -4 }, { 4986, 10, -3 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 5403, 10, -3 }, { 5176, 10, -3 }, { 43291, 10, -4 }, { 43291, 10, -4 }, { 5176, 10, -3 }, { 5403, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 16, 19, 20, 22, 23, 23, 26, 26, 27, 29, 30, 31, 32, 33, 34, 36, 37 }, aid2 { 21, 22, 21, 28, 24, 25, 27, 29, 30, 31, 32, 28, 33, 34, 36, 37, 35, 35, 38, 38 } } } } } }, charge -1, 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 { 863, 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 6 }, { 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 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 "2021.05.07" }, 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 "azanide;5-fluoro-3-hydroxy-1H-pyrimidine-2,4-dione;2-(4-is obutylphenyl)propanoic acid;platinum(2+);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 "2021.05.07" }, value sval "azanide;5-fluoro-3-hydroxy-1H-pyrimidine-2,4-dione;2-(4-me thylphenyl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;platinum(2+);nitrite" }, { 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 "azanide;5-fluoro-3-hydroxy-1H-pyrimidine-2,4-dione; 2-(4-methylphenyl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;platinum(2+);nitrite" }, { 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 "azanide;5-fluoro-3-hydroxy-1H-pyrimidine-2,4-dione;2-(4-me thylphenyl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;platinum(2+);nitrite" }, { 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 "azanide;5-fluoranyl-3-oxidanyl-1H-pyrimidine-2,4-dione;2-( 4-methylphenyl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;platinum(2+);nitrite" }, { 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 "azanide;5-fluoro-3-hydroxy-uracil;2-(4-isobutylphenyl)prop ionic acid;platinum(2+);2-(p-tolyl)propionic acid;nitrite" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H18O2.C10H12O2.C4H3FN2O3.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(10) 3(2)8;2-1-3;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);3-6,8H,1-2H3,(H,11,12);1,10H,(H, 6,9);(H,2,3);2*1H2;/q;;;;2*-1;+2/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BEQHQZAGYALMSG-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "789.222325" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H37FN5O9Pt-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "789.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, 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)O)F.[NH2-].[NH2-].N(=O)[O-].[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 "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.[NH2-].[NH2-].N(=O)[O-].[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 { 199, 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 "789.222325" } }, count { heavy-atom 43, 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 } } }