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276 277 278 279 15 15 15 15 15 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 7 7 7 7 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 118 3 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 18 19 22 23 26 27 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 43 43 44 44 45 45 46 47 48 48 49 49 52 52 53 53 54 54 55 55 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 68 68 68 69 69 69 70 70 70 71 71 71 72 72 72 73 73 73 74 74 74 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95 189 190 96 191 192 97 193 194 98 195 196 99 197 198 100 199 200 101 201 202 102 203 204 103 205 206 104 207 208 105 209 210 106 211 212 107 213 214 108 215 216 109 217 218 110 219 220 111 221 222 112 223 224 113 225 226 114 227 228 115 229 230 116 231 232 117 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 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 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 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 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 40 8 42 44 119 3 1 41 9 43 45 120 3 1 42 10 40 46 121 3 1 43 11 41 47 122 3 1 44 6 40 48 123 3 1 45 7 41 49 124 3 1 46 6 31 42 125 3 1 47 7 32 43 126 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 14.893 21.2222 16.4753 19.6399 18.0576 13.0319 24.3923 11.1351 22.1322 10.4628 23.8923 14.3052 21.81 13.9549 25.1172 15.4808 20.6344 15.702 22.0312 14.084 20.4132 12.2229 28.5056 17.4698 18.6454 16.5798 19.7444 16.3708 19.5354 17.2486 12.2229 25.6524 13.0889 26.8114 4.001 4.001 19.2538 4.001 19.2538 11.7229 23.0833 11.4139 23.8923 12.7229 23.3923 12.2229 24.7013 13.3107 22.8045 13.0889 25.8603 11.3569 26.3955 11.3569 27.3466 12.2229 27.5545 4.8671 3.135 4.001 4.8671 3.135 4.001 20.1198 18.3878 19.2538 4.8671 3.135 4.001 20.1198 18.3878 19.2538 5.7331 2.269 3.135 5.7331 2.269 3.135 20.9859 17.5218 18.3878 5.7331 2.269 3.135 20.9859 17.5218 18.3878 6.5991 1.403 3.135 6.5991 1.403 3.135 21.8519 16.6557 18.3878 6.5991 1.403 3.135 21.8519 16.6557 18.3878 7.4651 0.5369 2.269 7.4651 0.5369 2.269 22.7179 15.7897 17.5218 7.4651 0.5369 2.269 22.7179 15.7897 17.5218 18.8666 11.1105 22.9863 11.3169 24.4447 13.3353 23.6738 11.6705 24.7983 12.7534 13.4816 23.3618 22.6336 11.3873 22.0033 10.0021 23.3554 10.8199 26.2666 13.6259 26.9403 10.8199 27.8073 15.6372 21.9664 16.0782 19.2428 5.2656 4.4685 3.5335 2.7365 4.2131 4.6116 5.2656 4.4685 3.5335 2.7365 4.2131 4.6116 20.5184 19.7213 18.7863 17.9893 19.4659 19.8644 5.2656 4.4685 3.5335 2.7365 4.2131 4.6116 20.5184 19.7213 18.7863 17.9893 19.4659 19.8644 5.3346 6.1316 1.8705 2.6675 2.923 2.5244 5.3346 6.1316 1.8705 2.6675 2.923 2.5244 20.5873 21.3844 17.1232 17.9203 18.1757 17.7772 5.3346 6.1316 1.8705 2.6675 2.923 2.5244 20.5873 21.3844 17.1232 17.9203 18.1757 17.7772 6.9976 6.2006 1.8015 1.0044 3.3471 3.7456 6.9976 6.2006 1.8015 1.0044 3.3471 3.7456 22.2504 21.4534 17.0543 16.2572 18.5998 18.9984 6.9976 6.2006 1.8015 1.0044 3.3471 3.7456 22.2504 21.4534 17.0543 16.2572 18.5998 18.9984 7.1551 8.0021 7.7751 0.2269 0 0.8469 1.959 1.732 2.579 7.1551 8.0021 7.7751 0.2269 0 0.8469 1.959 1.7321 2.579 22.4079 23.2548 23.0279 15.4797 15.2528 16.0997 17.2118 16.9848 17.8318 7.1551 8.0021 7.7751 0.2269 0 0.8469 1.959 1.732 2.579 22.4079 23.2549 23.0279 15.4797 15.2528 16.0997 17.2118 16.9848 17.8318 7.4852 4.6672 6.7807 5.3717 6.0762 9.9497 3.1537 8.1896 1.8936 10.2587 0.6148 8.2942 3.8582 11.5375 0.2463 6.6761 5.4762 8.0729 5.255 6.8974 4.0794 14.5375 0.9666 6.8852 5.2672 5.7861 4.3772 7.7752 6.3662 5.4884 11.5375 1.8936 13.0375 0.6065 8.5497 21.5735 26.5863 15.0616 20.0744 8.9987 2.2026 9.9497 1.6148 8.9987 3.1537 10.5375 2.2026 8.1896 3.9627 12.0375 0.9155 12.0375 2.5628 13.0375 2.2537 13.5375 1.2756 9.0497 9.0497 7.5497 22.0735 22.0735 20.5735 27.0863 27.0863 25.5863 15.5616 15.5616 14.0616 20.5744 20.5744 19.0744 8.5497 8.5497 7.0497 21.5735 21.5735 20.0735 26.5863 26.5863 25.0863 15.0616 15.0616 13.5616 20.0744 20.0744 18.5744 9.0497 9.0497 6.0497 22.0735 22.0735 19.0735 27.0863 27.0863 24.0863 15.5616 15.5616 12.5616 20.5744 20.5744 17.5744 8.5497 8.5497 5.5497 21.5735 21.5735 18.5735 26.5863 26.5863 23.5863 15.0616 15.0616 12.0616 20.0744 20.0744 17.0744 6.664 9.0956 1.5903 10.5621 1.3334 9.0956 3.7061 10.819 1.5903 7.9178 7.5937 4.2345 4.5587 7.6232 1.2872 9.8439 0.3048 11.7275 3.1692 13.3475 0 13.3475 2.6686 8.6895 5.8716 5.4217 4.0127 9.5247 9.5247 9.5247 9.5247 6.9671 7.6574 22.5485 22.5485 22.5485 22.5485 19.9909 20.6812 27.5613 27.5613 27.5613 27.5613 25.0037 25.694 16.0366 16.0366 16.0366 16.0366 13.479 14.1693 21.0494 21.0494 21.0494 21.0494 18.4918 19.1821 8.0748 8.0748 8.0748 8.0748 7.6324 6.9421 21.0986 21.0986 21.0986 21.0986 20.6561 19.9658 26.1114 26.1114 26.1114 26.1114 25.6689 24.9787 14.5867 14.5867 14.5867 14.5867 14.1442 13.454 19.5995 19.5995 19.5995 19.5995 19.157 18.4668 9.5247 9.5247 9.5247 9.5247 5.4671 6.1574 22.5485 22.5485 22.5485 22.5485 18.4909 19.1812 27.5613 27.5613 27.5613 27.5613 23.5037 24.194 16.0366 16.0366 16.0366 16.0366 11.979 12.6693 21.0494 21.0494 21.0494 21.0494 16.9918 17.6821 8.0128 8.2397 9.0867 9.0867 8.2397 8.0128 6.0867 5.2397 5.0128 21.0366 21.2635 22.1104 22.1104 21.2635 21.0366 19.1104 18.2635 18.0366 26.0494 26.2763 27.1233 27.1233 26.2763 26.0494 24.1233 23.2763 23.0494 14.5247 14.7516 15.5986 15.5986 14.7516 14.5247 12.5986 11.7516 11.5247 19.5375 19.7644 20.6114 20.6114 19.7644 19.5375 17.6114 16.7644 16.5375 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 8 8 8 8 31 31 32 32 33 33 34 34 40 41 42 43 44 45 46 47 52 53 54 55 50 52 51 53 50 56 51 57 8 9 10 11 48 49 31 32 54 55 56 57 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1750 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 30 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F27FFE03800000000000000000000000000122400000204000000000000000000000011E00100820000814E18006030003C007108840215650808000000002000800000800408310020080000E40000F17229300C0F030020000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H26BN4O25P5.5C12H27N/c19-49(32,45-52(37,38)47-50(33,34)41-5-7-11(26)13(28)15(43-7)22-3-1-9(24)20-17(22)30)46-53(39,40)48-51(35,36)42-6-8-12(27)14(29)16(44-8)23-4-2-10(25)21-18(23)31;5*1-4-7-10-13(11-8-5-2)12-9-6-3/h1-4,7-8,11-16,26-29H,5-6H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,20,24,30)(H,21,25,31);5*4-12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ANRDHNUQCFDBCR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1790.0384768 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C78H161BN9O25P5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1790.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B]P(=O)(OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B]P(=O)(OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 436 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1790.0384768 118 8 0 8 0 0 0 0 6 -1