57390843 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 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172 173 88 174 175 89 176 177 90 178 179 91 180 181 92 182 183 93 184 185 94 186 187 95 188 189 96 190 191 97 192 193 98 194 195 99 200 100 201 101 202 203 102 204 205 103 206 207 104 208 209 105 210 211 106 212 213 107 214 215 108 216 217 109 218 219 110 220 221 111 222 223 112 224 225 113 226 227 114 228 229 115 230 231 116 233 117 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 40 8 42 44 119 1 1 41 9 43 45 120 1 1 42 10 46 40 121 2 1 43 11 47 41 122 2 1 44 6 40 48 123 1 1 45 7 41 49 124 1 1 46 6 36 42 125 1 1 47 7 37 43 126 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 4.8909 11.2201 6.4732 9.6378 8.0555 3.0298 14.3902 1.133 12.1302 0.4608 13.8902 4.3031 11.8079 3.9529 15.1151 5.4787 10.6324 5.6999 4.0819 12.0292 10.4111 2.2208 18.5035 7.4677 8.6433 6.5778 6.3687 9.7424 9.5333 7.2465 22.8555 31.2086 22.8555 22.8555 22.8555 2.2208 15.6503 3.0868 16.8093 1.7208 13.0812 1.4118 13.8902 2.7208 13.3902 2.2208 14.6993 3.3086 12.8025 23.7216 21.9895 22.3555 32.0746 30.3426 30.7086 23.7216 21.9895 22.3555 23.7216 21.9895 22.3555 23.7216 21.9895 22.3555 24.5876 21.9895 22.8555 32.9407 30.3426 31.2086 24.5876 21.9895 22.8555 24.5876 21.9895 22.8555 24.5876 21.9895 22.8555 3.0868 1.3548 15.8582 16.3935 25.4536 21.1235 22.3555 33.8067 29.4766 30.7086 25.4536 21.1235 22.3555 25.4536 21.1235 22.3555 25.4536 21.1235 22.3555 1.3548 17.3445 26.3196 21.1235 22.8555 34.6727 29.4766 31.2086 26.3196 21.1235 22.8555 26.3196 21.1235 22.8555 26.3196 21.1235 22.8555 2.2208 17.5524 8.8646 1.1085 12.9842 1.3148 14.4427 3.3332 13.6717 1.6684 14.7962 23.1655 31.5186 23.1655 23.1655 23.1655 2.7514 3.4795 13.3597 12.6316 24.1201 23.323 21.7775 21.3789 21.8806 21.8806 32.4732 31.6761 30.1305 29.732 30.2337 30.2337 24.1201 23.323 21.7775 21.3789 21.8806 21.8806 24.1201 23.323 21.7775 21.3789 21.8806 21.8806 24.1201 23.323 21.7775 21.3789 21.8806 21.8806 24.1891 24.9861 22.2016 22.6001 23.3305 23.3305 32.5421 33.3392 30.5546 30.9532 31.6836 31.6836 24.189 24.9861 22.2016 22.6001 23.3305 23.3305 24.1891 24.9861 22.2016 22.6001 23.3305 23.3305 24.1891 24.9861 22.2016 22.6001 23.3305 23.3305 1.3852 12.0013 0 13.3533 0.8179 16.2646 25.8521 25.0551 20.9114 20.5129 21.8806 21.8806 34.2052 33.4082 29.2645 28.866 30.2337 30.2337 25.8521 25.0551 20.9114 20.5129 21.8806 21.8806 25.8521 25.0551 20.9114 20.5129 21.8806 21.8806 25.8521 25.0551 20.9114 20.5129 21.8806 21.8806 3.6238 0.8179 16.9382 17.8053 26.0096 26.8566 26.6296 20.5035 21.1235 21.7435 23.3925 23.1655 22.3186 34.3627 35.2097 34.9827 28.8566 29.4766 30.0966 31.7456 31.5186 30.6717 26.0096 26.8566 26.6296 20.5035 21.1235 21.7435 23.3925 23.1655 22.3186 26.0096 26.8566 26.6296 20.5035 21.1235 21.7435 23.3925 23.1655 22.3186 26.0096 26.8566 26.6296 20.5035 21.1235 21.7435 23.3925 23.1655 22.3186 18.4585 15.6405 17.754 16.345 17.0495 20.923 14.127 19.163 12.8669 21.2321 11.5882 19.2675 14.8315 22.5108 11.2197 17.6495 16.4495 19.0463 17.8707 16.2283 15.0527 25.5108 11.9399 17.8585 16.2405 16.7595 18.7485 15.3505 17.3395 16.4617 3.62 18.0516 13.241 22.8621 32.4831 22.5108 12.8669 24.0108 11.5798 19.972 13.176 20.923 12.5882 19.972 14.127 21.5108 13.176 19.163 14.936 4.12 3.12 4.486 18.5516 17.5516 18.9176 13.741 12.741 14.1071 23.3621 22.3621 23.7281 32.9831 31.9831 33.3491 3.62 2.12 5.352 18.0516 16.5516 19.7836 13.241 11.741 14.9731 22.8621 21.3621 24.5941 32.4831 30.9831 34.2152 23.0108 23.0108 11.8888 13.5361 4.12 1.62 6.2181 18.5516 16.0516 20.6496 13.741 11.241 15.8391 23.3621 20.8621 25.4602 32.9831 30.4831 35.0812 24.0108 13.2271 3.62 0.62 7.0841 18.0516 15.0516 21.5157 13.241 10.241 16.7051 22.8621 19.8621 26.3262 32.4831 29.4831 35.9472 24.5108 12.2489 17.6373 20.069 12.5636 21.5354 12.3067 20.069 14.6794 21.7923 12.5636 3.0831 17.5146 12.7041 22.3251 31.9462 18.8912 18.567 15.2078 15.532 4.595 4.595 3.7026 3.0123 4.8846 4.0875 19.0265 19.0265 18.1342 17.4439 19.3161 18.5191 14.216 14.216 13.3236 12.6334 14.5056 13.7085 23.837 23.837 22.9447 22.2544 24.1266 23.3296 33.4581 33.4581 32.5657 31.8755 33.7477 32.9506 3.145 3.145 1.5374 2.2277 4.9535 5.7506 17.5766 17.5766 15.9689 16.6592 19.3851 20.1821 12.7661 12.7661 11.1584 11.8487 14.5746 15.3716 22.3871 22.3871 20.7795 21.4697 24.1956 24.9927 32.0082 32.0082 30.4005 31.0908 33.8166 34.6137 18.5966 12.2605 20.8172 11.2782 22.7008 14.1425 4.595 4.595 2.2026 1.5123 6.6166 5.8195 19.0265 19.0265 16.6342 15.9439 21.0482 20.2511 14.216 14.216 11.8236 11.1334 16.2376 15.4406 23.837 23.837 21.4447 20.7544 25.8587 25.0616 33.4581 33.4581 31.0657 30.3755 35.4797 34.6827 24.3208 24.3208 10.9733 13.6419 3.0831 3.31 4.1569 0.62 0 0.62 6.7741 7.621 7.3941 17.5146 17.7416 18.5885 15.0516 14.4316 15.0516 21.2057 22.0526 21.8257 12.7041 12.931 13.778 10.241 9.621 10.241 16.3951 17.2421 17.0151 22.3251 22.5521 23.399 19.8621 19.2421 19.8621 26.0162 26.8631 26.6362 31.9462 32.1731 33.0201 29.4831 28.8631 29.4831 35.6372 36.4841 36.2572 8 8 8 8 8 8 8 8 5 6 5 6 6 5 6 5 8 8 8 8 36 36 37 37 38 38 39 39 40 41 42 43 44 45 46 47 81 83 99 100 80 81 82 83 80 116 82 117 8 9 10 11 48 49 36 37 99 100 116 117 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1710 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 00000371F27FFE03800000000000000000000000000122400000204000000000000000000000011E00100820000814E18006030003C007108840215650808000000002000800800800408310020080000E40000F17229300C0F030020000000000000000000000000000000000000000000000 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/q-1;;;;;/p+1/t7-,8-,11-,12-,13-,14-,15-,16-;;;;;/m1...../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RSWNECINMHXFTL-WCEZFKSLSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1791.0463018 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C78H162BN9O25P5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1791.8 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.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B-]P(=O)(OP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 453 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1791.0463018 118 8 8 0 0 0 0 0 6 -1