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2 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 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 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 11.8556 0 11.6445 11.6445 23.289 5.6175 11.3714 11.46 18.1491 10.7088 11.8556 11.8556 13.0024 10.1227 10.1992 13.5376 13.5376 4.7515 3.8855 9.8714 11.3714 9.9826 11.5044 19.0515 19.8807 9.8979 11.0447 11.0447 13.8133 9.8979 12.6665 12.6665 13.8133 9.0269 11.3714 11.3714 14.6079 9.0269 12.3653 12.4163 14.5824 8.1882 10.849 10.8966 15.5255 8.1882 12.8843 12.9387 15.4745 7.3496 11.3714 11.4156 16.4176 7.3496 12.4094 12.4163 16.3921 6.4836 10.8714 10.9379 17.2956 4.7515 10.8714 10.9823 19.0271 3.8855 5.6175 3.0195 3.8855 9.3714 9.3714 12.3714 10.8714 9.505 9.4606 11.0267 12.504 19.9295 18.1979 20.7586 19.8563 8.1882 10.229 10.2768 15.5406 8.1882 13.5041 13.5587 15.4594 6.8127 12.7331 12.7263 16.9214 6.085 6.8821 10.3965 10.3965 10.4733 10.4529 17.7056 16.9087 3.5755 3.3486 4.1955 5.3075 6.1545 5.9275 2.7095 2.4825 3.3295 4.5055 3.8855 3.2655 8.8345 9.0614 9.9084 9.9084 9.0614 8.8345 12.3714 12.9914 12.3714 10.3345 10.5614 11.4084 10.0497 9.2089 8.9603 8.9318 9.137 9.9894 11.5714 10.7306 10.482 12.4881 13.1238 12.5199 20.2263 20.4738 19.6326 18.5209 17.6687 17.8749 21.0555 21.303 20.4618 19.2365 19.8412 20.4761 9.3271 11.5396 20.5966 23.0792 11.5396 8.8429 3.135 15.4559 9.7504 9.3271 8.1803 10.4739 9.3271 7.7216 11.06 11.0855 7.6707 7.3429 8.8429 2.269 1.403 16.3601 17.1873 11.2289 9.7082 8.5162 7.3694 11.2848 10.138 10.138 11.2848 7.3694 8.5162 8.8429 6.6768 12.0029 9.8368 9.8113 11.9775 6.6768 8.792 8.3587 5.7719 12.8764 10.3372 10.2955 12.8254 5.7719 8.2475 8.8429 4.8671 13.7244 9.7927 9.8113 13.6989 4.8671 8.7478 8.3429 4.001 14.6029 10.2714 8.3429 2.269 16.3344 10.2292 6.8429 6.8429 8.3429 9.8429 1.403 3.135 1.403 0.5369 17.2386 15.5071 18.0659 17.1617 11.7076 11.7498 10.1869 8.7085 7.7387 5.7719 12.8923 10.957 10.9155 12.8095 5.7719 7.6276 10.1213 14.2277 4.3301 8.4248 7.868 7.868 4.3996 3.6025 15.0135 14.2167 10.7365 10.7559 7.3799 6.5329 6.306 6.306 6.5329 7.3799 8.8799 8.0329 7.806 9.8429 10.4629 9.8429 1.713 0.866 1.093 3.445 3.672 2.825 0.783 1.403 2.023 0.8469 0 0.2269 17.5347 17.7833 16.9425 15.8308 14.9783 15.1835 18.362 18.6106 17.7698 16.5419 17.1458 17.7815 11.1633 12.0044 12.2519 12.279 12.0728 11.2206 9.6426 10.4837 10.7313 8.7236 8.0887 8.6934 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 26 29 30 33 34 34 35 35 36 36 37 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 26 30 27 32 28 31 29 33 26 27 28 30 29 31 32 33 34 37 38 41 38 42 40 43 39 44 41 45 46 47 48 49 50 51 52 53 54 55 56 57 54 56 55 57 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FC000770000040000000000000000000162C408003060C182000000005881F400001C04000000000C00855A04B3B0D3081008A002226264008290296100300998202844988820E2E09991842008608002C8C8271080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 copper;[dimethylamino-[[15,24,34-tris[[dimethylamino(dimethyliminio)methyl]sulfanylmethyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]methylsulfanyl]methylene]-dimethyl-ammonium;tetrachloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 copper;[dimethylamino-[[15,24,34-tris[[[dimethylamino(dimethyliminio)methyl]thio]methyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]methylthio]methylidene]-dimethylammonium;tetrachloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 copper;[dimethylamino-[[15,24,34-tris[[dimethylamino(dimethylazaniumylidene)methyl]sulfanylmethyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.1<SUP>3,10</SUP>.1<SUP>12,19</SUP>.1<SUP>21,28</SUP>.0<SUP>4,9</SUP>.0<SUP>13,18</SUP>.0<SUP>22,27</SUP>.0<SUP>31,36</SUP>]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]methylsulfanyl]methylidene]-dimethylazanium;tetrachloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 copper;[dimethylamino-[[15,24,34-tris[[dimethylamino(dimethylazaniumylidene)methyl]sulfanylmethyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]methylsulfanyl]methylidene]-dimethylazanium;tetrachloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 copper;[dimethylamino-[[15,24,34-tris[[dimethylamino(dimethylazaniumylidene)methyl]sulfanylmethyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]methylsulfanyl]methylidene]-dimethyl-azanium;tetrachloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cupric;[dimethylamino-[[15,24,34-tris[[[dimethylamino(dimethyliminio)methyl]thio]methyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]methylthio]methylene]-dimethyl-ammonium;tetrachloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C56H68N16S4.4ClH.Cu/c1-65(2)53(66(3)4)73-29-33-17-21-37-41(25-33)49-58-45(37)57-46-38-22-18-35(31-75-55(69(9)10)70(11)12)27-43(38)51(59-46)64-52-44-28-36(32-76-56(71(13)14)72(15)16)20-24-40(44)48(63-52)62-50-42-26-34(19-23-39(42)47(60-49)61-50)30-74-54(67(5)6)68(7)8;;;;;/h17-28H,29-32H2,1-16H3;4*1H;/q+2;;;;;+2/p-4 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KDXHLJMVLXJXCW-UHFFFAOYSA-J Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1297.271629 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C56H68Cl4CuN16S4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1298.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C(=[N+](C)C)SCC1=CC2=C(C=C1)C3=NC4=NC(=NC5=C6C=C(C=CC6=C([N-]5)N=C7C8=C(C=CC(=C8)CSC(=[N+](C)C)N(C)C)C(=N7)N=C2[N-]3)CSC(=[N+](C)C)N(C)C)C9=C4C=CC(=C9)CSC(=[N+](C)C)N(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Cu+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C(=[N+](C)C)SCC1=CC2=C(C=C1)C3=NC4=NC(=NC5=C6C=C(C=CC6=C([N-]5)N=C7C8=C(C=CC(=C8)CSC(=[N+](C)C)N(C)C)C(=N7)N=C2[N-]3)CSC(=[N+](C)C)N(C)C)C9=C4C=CC(=C9)CSC(=[N+](C)C)N(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Cu+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 202 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1295.274579 81 0 0 0 0 0 0 0 6 1