57396130 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 15 15 15 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 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 16 -1 21 -1 23 1 24 1 25 1 84 -1 84 4 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 19 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 37 38 38 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 59 59 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 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 77 77 78 78 78 79 79 79 80 80 80 81 81 81 10 14 16 17 11 15 18 84 14 15 21 22 34 36 35 37 30 136 31 137 32 138 33 139 38 39 58 60 82 83 40 41 42 93 43 44 45 94 46 47 48 95 36 58 59 37 60 61 58 82 160 60 83 162 32 34 85 33 35 86 36 87 37 88 38 89 39 90 91 92 96 97 98 99 49 100 101 50 102 103 51 104 105 52 106 107 53 108 109 54 110 111 55 112 113 56 114 115 57 116 117 62 118 119 63 120 121 64 122 123 65 124 125 66 126 127 67 128 129 68 130 131 69 132 133 70 134 135 71 140 72 141 73 142 143 74 144 145 75 146 147 76 148 149 77 150 151 78 152 153 79 154 155 80 156 157 81 158 159 82 161 83 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 1 1 2 1 1 2 1 1 1 1 2 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 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 2 11 15 18 84 3 1 30 6 32 34 85 1 1 31 7 33 35 86 1 1 32 8 36 30 87 2 1 33 9 37 31 88 2 1 34 4 30 38 89 1 1 35 5 31 39 90 1 1 36 4 26 32 91 1 1 37 5 27 33 92 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 13.244 16.4086 14.8263 11.3829 19.5787 9.4861 17.3186 8.8138 19.0787 12.6562 16.9964 12.306 20.3036 13.8318 15.8208 14.053 12.435 15.5996 10.5739 23.692 14.9308 14.7218 2.3521 15.198 2.3521 10.5739 20.8388 11.4399 21.9978 10.0739 18.2697 9.7649 19.0787 11.0739 18.5787 10.5739 19.8877 11.6617 17.9909 3.2181 1.486 1.852 16.0641 14.332 14.698 3.2181 1.486 1.852 4.0841 1.486 2.3521 16.9301 14.332 15.198 4.0841 1.486 2.3521 11.4399 9.7079 21.0467 21.5819 4.9501 0.62 1.852 17.7961 13.466 14.698 4.9501 0.62 1.852 9.7079 22.533 5.8162 0.62 2.3521 18.6621 13.466 15.198 5.8162 0.62 2.3521 10.5739 22.7409 17.2176 9.4615 17.8313 9.6679 19.6311 11.6863 18.8602 10.0215 20.3261 2.662 15.508 2.662 11.1044 11.8326 18.5482 17.82 3.6166 2.8196 1.274 0.8754 1.3771 1.3771 16.4626 15.6655 14.1199 13.7214 14.2231 14.2231 3.6166 2.8196 1.274 0.8754 1.3771 1.3771 3.6856 4.4826 1.6981 2.0966 2.827 2.827 16.5315 17.3286 14.5441 14.9426 15.673 15.673 3.6856 4.4826 1.6981 2.0966 2.827 2.827 9.7383 17.1897 8.3531 18.5418 9.171 21.453 5.3487 4.5516 0.4079 0.0094 1.3771 1.3771 18.1946 17.3976 13.2539 12.8554 14.2231 14.2231 5.3487 4.5516 0.408 0.0094 1.3771 1.3771 11.9769 9.171 22.1267 22.9937 5.5062 6.3531 6.1262 0 0.62 1.24 2.889 2.662 1.8151 18.3521 19.1991 18.9721 12.846 13.466 14.086 15.735 15.508 14.6611 5.5062 6.3531 6.1262 0 0.62 1.24 2.889 2.6621 1.8151 6.0762 4.6672 5.3717 8.5407 3.1537 6.7807 1.8936 8.8498 0.6148 6.8852 3.8582 10.1285 0.2463 5.2672 5.4762 6.664 5.4884 4.0794 13.1285 0.9666 4.3772 6.3662 6.3737 18.7485 15.9948 10.1285 1.8936 11.6285 0.6065 7.5897 2.2026 8.5407 1.6148 7.5897 3.1537 9.1285 2.2026 6.7807 3.9627 6.8737 5.8737 7.2398 19.2485 18.2485 19.6145 16.4948 15.4948 16.8608 6.3737 4.8737 8.1058 18.7485 17.2485 20.4806 15.9948 14.4948 17.7268 10.6285 10.6285 0.9155 2.5628 6.8737 4.3737 8.9718 19.2485 16.7485 21.3466 16.4948 13.9948 18.5929 11.6285 2.2537 6.3737 3.3737 9.8378 18.7485 15.7485 22.2126 15.9948 12.9948 19.4589 12.1285 1.2756 5.255 7.6867 2.641 9.1531 1.3334 7.6867 3.7061 9.41 2.641 5.8368 18.2116 15.4578 6.5089 6.1847 4.2345 4.5587 7.3487 7.3487 6.4563 5.7661 7.6383 6.8412 19.7235 19.7235 18.8311 18.1409 20.0131 19.216 16.9697 16.9697 16.0774 15.3871 17.2593 16.4623 5.8988 5.8988 4.2911 4.9814 7.7073 8.5043 18.2736 18.2736 16.6659 17.3562 20.082 20.8791 15.5198 15.5198 13.9122 14.6024 17.3283 18.1254 6.2143 1.2872 8.4349 0.3048 10.3185 3.1692 7.3487 7.3487 4.9563 4.2661 9.3704 8.5733 19.7235 19.7235 17.3311 16.6409 21.7451 20.9481 16.9697 16.9697 14.5774 13.8871 18.9914 18.1943 11.9385 11.9385 0 2.6686 5.8368 6.0637 6.9107 3.3737 2.7537 3.3737 9.5278 10.3748 10.1478 18.2116 18.4385 19.2855 15.7485 15.1285 15.7485 21.9026 22.7496 22.5226 15.4578 15.6848 16.5317 12.9948 12.3748 12.9948 19.1489 19.9958 19.7689 3 8 8 8 8 8 8 8 8 5 6 5 6 6 5 6 5 8 8 8 8 2 26 26 27 27 28 28 29 29 30 31 32 33 34 35 36 37 59 61 71 72 84 58 59 60 61 58 82 60 83 6 7 8 9 38 39 26 27 71 72 82 83 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F27FBE03000000000000000000000000000122400000204000000000000000000000011E00100820000814E18006030003C007108840215650808000000002000800800800408310020080000E40000F17229300C0F030020000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H24BN4O19P3.3C12H27N/c19-43(32,37-5-7-11(26)13(28)15(39-7)22-3-1-9(24)20-17(22)30)41-45(35,36)42-44(33,34)38-6-8-12(27)14(29)16(40-8)23-4-2-10(25)21-18(23)31;3*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,20,24,30)(H,21,25,31);3*4-12H2,1-3H3/q-1;;;/p+1/t7-,8-,11-,12-,13-,14-,15-,16-,43?;;;/m1.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UUAJQOUDZWASDI-LMHTXRDLSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1260.6849403 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C54H106BN7O19P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1261.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B-]P(=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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B-]P(=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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 346 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1260.6849403 84 9 8 1 0 0 0 0 4 -1