58445422 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 78 9 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 11 -1 12 -1 13 -1 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 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 6 6 6 6 6 6 1 1 1 1 1 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 18 24 25 49 3 1 21 19 26 27 50 3 1 1 5 255 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 5.3463 3.7879 5.1727 6.1124 3.8463 5.3464 7.252 3.654 3.5451 7.74 5.52 4.4066 6.286 4.8463 6.386 6.386 4.654 4.5299 7.0972 4.8719 7.4392 4.654 5.52 4.2291 5.8567 6.7964 8.424 3.2443 4.5712 8.766 9.0668 2.6015 3.9284 9.7508 10.0516 2.9436 10.3936 2.3008 2.6428 11.3784 2 3.6276 5.3847 6.0047 4.0081 3.9317 6.761 6.596 5.084 7.6513 6.9229 5.52 5.9644 6.4673 5.7491 7.2714 6.3979 6.3215 3.0323 5.1817 8.3675 8.8547 1.991 4.1404 9.9629 10.4501 1.7638 1.9022 3.0413 11.4861 11.989 11.2708 2.475 1.6015 1.525 3.7353 4.2382 3.5199 -2.2378 -5.2226 -1.253 -1.595 -3.1038 -3.9699 -3.2226 -3.7226 -0.6605 -2.1874 -3.2226 -1.8958 -2.5798 -3.1038 -4.7226 -3.7226 -3.7226 -0.487 -1.4214 0.4527 -0.4817 -4.7226 -5.2226 1.2188 0.6264 0.2843 -0.308 1.0451 2.1585 0.6316 -1.0741 1.8112 2.9245 0.8053 -0.9004 2.7508 0.0392 3.5169 4.4566 0.2129 5.2226 4.6302 -0.6704 -0.9845 -1.4209 -2.2943 -2.1813 -3.1168 1.0353 0.1009 -5.0326 -5.8426 0.0158 0.734 1.237 0.6829 0.7593 -0.1142 0.4625 2.2661 1.1066 -1.6567 1.7035 3.5071 1.3879 -1.3754 3.8269 3.042 3.9816 -0.3977 0.3206 0.8235 5.6212 5.6976 4.8241 4.0197 4.7379 5.2408 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 15 15 17 20 21 22 24 24 27 27 28 29 30 31 32 33 34 35 16 17 16 23 22 25 26 23 28 29 30 31 32 33 34 35 36 36 37 37 -4 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 831 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BBD00000000000000000400000000000000000000306080000000000000014000001F00140800000D00C19804330882C04200890221D659008200002000000888810800C88820328015108060002CC7230888C788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanide;5-fluoro-1H-pyrimidin-3-ide-2,4-dione;2-(4-isobutylphenyl)propanoic acid;platinum;2-(p-tolyl)propanoic acid;nitrite IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanide;5-fluoro-1H-pyrimidin-3-ide-2,4-dione;2-(4-methylphenyl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;platinum;nitrite IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanide;5-fluoro-1<I>H</I>-pyrimidin-3-ide-2,4-dione;2-(4-methylphenyl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;platinum;nitrite IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanide;5-fluoro-1H-pyrimidin-3-ide-2,4-dione;2-(4-methylphenyl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;platinum;nitrite IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanide;5-fluoranyl-1H-pyrimidin-3-ide-2,4-dione;2-(4-methylphenyl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;platinum;nitrite IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azanide;5-fluoro-1H-pyrimidin-3-ide-2,4-quinone;2-(4-isobutylphenyl)propionic acid;platinum;2-(p-tolyl)propionic acid;nitrite InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VCTKHMSBACNCTN-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 772.219586 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H36FN5O8Pt-4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 772.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 176 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 772.219586 42 2 0 2 0 0 0 0 7 -1