53465201 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 78 9 8 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 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 1 1 1 1 1 1 1 1 1 1 1 4 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 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 1 1 1 1 1 2 2 1 1 2 2 1 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 29 27 39 41 65 3 1 30 28 40 42 66 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 4.269 7.0374 9.904 15.905 10.77 16.7711 8.7695 10.5016 7.0374 1.732 0 8.7695 9.6355 1.1345 8.7695 0.866 8.172 14.173 9.038 15.039 9.038 15.039 8.172 7.3059 14.173 13.307 9.038 15.039 9.038 15.039 9.904 15.905 8.172 14.173 9.904 15.905 8.172 14.173 8.172 14.173 9.904 15.905 9.6355 7.9035 7.9035 8.7695 7.635 14.173 9.25 9.6486 15.2511 15.6496 7.552 8.172 8.792 7.6159 6.769 6.9959 13.553 14.173 14.793 13.617 12.77 12.997 9.038 14.5021 10.4409 16.442 7.635 13.636 10.4409 16.442 7.635 13.636 8.482 7.635 7.862 14.483 13.636 13.863 10.4409 16.442 10.1725 8.7695 8.2326 1.6714 0.5976 1.1345 9.3064 8.2326 8.7695 2.269 8.145 0.62 13.55 12.05 12.05 10.55 3.62 2.62 2.62 7.18 7.18 2.62 1.12 9.8 16.48 6.68 7.55 6.05 8.05 6.55 9.05 7.55 6.55 8.05 5.05 6.55 11.05 9.55 12.05 10.55 9.55 8.05 9.55 8.05 10.55 9.05 10.55 9.05 12.55 11.05 12.55 11.05 2.12 2.12 1.12 0.62 7.24 6.67 7.4674 8.1577 5.9674 6.6577 6.55 5.93 6.55 8.5869 8.36 7.5131 5.05 4.43 5.05 7.0869 6.86 6.0131 12.67 10.24 9.24 7.74 9.24 7.74 10.86 9.36 10.86 9.36 13.0869 12.86 12.0131 11.5869 11.36 10.5131 13.86 12.36 0.81 0 3.93 10.11 10.11 9.18 16.79 16.79 15.86 6.87 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 8 8 8 8 12 12 13 13 21 21 22 22 27 27 28 28 29 30 31 32 33 34 44 45 43 44 43 46 31 33 32 34 35 37 36 38 39 40 35 36 37 38 45 46 4 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 437 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBD00000000000000000400000000000000000000306080000000000000014000001F00140800000D00C19804330882D04200890221D659008200002000002888810800C88820328015108060002CC7230888C788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ammonia;5-fluoro-3-hydroxy-1H-pyrimidine-2,4-dione;2-(4-isobutylphenyl)propanoic acid;nitrous acid;platinum(4+) IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ammonia;5-fluoro-3-hydroxy-1H-pyrimidine-2,4-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid;nitrous acid;platinum(4+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azane;5-fluoro-3-hydroxy-1<I>H</I>-pyrimidine-2,4-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid;nitrous acid;platinum(4+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azane;5-fluoro-3-hydroxy-1H-pyrimidine-2,4-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid;nitrous acid;platinum(4+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azane;5-fluoranyl-3-oxidanyl-1H-pyrimidine-2,4-dione;2-[4-(2-methylpropyl)phenyl]propanoic acid;nitrous acid;platinum(4+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ammonia;5-fluoro-3-hydroxy-uracil;2-(4-isobutylphenyl)propionic acid;nitrous acid;platinum(4+) InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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,8H2,1-3H3,(H,14,15);1,10H,(H,6,9);(H,2,3);2*1H3;/q;;;;;;+4 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LPZSENMUQXSEHL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 834.292751 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H46FN5O9Pt+4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 834.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 196 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 834.292751 46 2 0 2 0 0 0 0 7 -1