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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 17 -1 19 -1 24 -1 27 1 28 1 29 1 30 1 101 -1 101 4 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 21 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 39 39 40 40 41 42 43 43 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 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 70 70 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 82 82 82 83 83 83 84 84 84 85 85 86 86 87 87 87 88 88 88 89 89 89 90 90 90 91 91 91 92 92 92 93 93 93 94 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 16 23 26 101 3 1 35 7 37 39 102 1 1 36 8 38 40 103 1 1 37 9 41 35 104 2 1 38 10 42 36 105 2 1 39 5 35 43 106 1 1 40 6 36 44 107 1 1 41 5 31 37 108 1 1 42 6 32 38 109 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 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1.3548 16.3954 11.2703 6.0742 7.8062 25.0776 19.8814 21.6135 25.0776 19.8814 21.6135 25.0776 19.8814 21.6135 2.2208 16.3954 8.8646 1.1085 12.0955 0.9734 13.5323 3.3332 11.9925 1.6684 13.7649 8.1162 21.9235 21.9235 21.9235 2.7514 3.4795 10.6629 11.391 9.0708 8.2737 6.7282 6.3296 6.8313 6.8313 22.8781 22.081 20.5354 20.1369 20.6386 20.6386 22.8781 22.081 20.5354 20.1369 20.6385 20.6385 22.8781 22.081 20.5354 20.1369 20.6385 20.6385 9.1398 9.9368 7.1523 7.5508 8.2812 8.2812 22.947 23.7441 20.9595 21.3581 22.0884 22.0884 22.947 23.7441 20.9595 21.3581 22.0884 22.0884 22.947 23.7441 20.9595 21.3581 22.0884 22.0884 1.3852 12.6724 0 14.3071 0.8179 15.5294 10.8028 10.0058 5.8621 5.4636 6.8313 6.8313 24.6101 23.813 19.6694 19.2709 20.6386 20.6386 24.6101 23.813 19.6694 19.2709 20.6385 20.6385 24.6101 23.813 19.6694 19.2709 20.6385 20.6385 3.6238 0.8179 15.5294 16.9324 10.9603 11.8073 11.5803 5.4542 6.0742 6.6942 8.3432 8.1162 7.2693 24.7676 25.6145 25.3876 19.2614 19.8814 20.5014 22.1504 21.9235 21.0766 24.7676 25.6145 25.3876 19.2614 19.8814 20.5014 22.1504 21.9235 21.0766 24.7676 25.6145 25.3876 19.2614 19.8814 20.5014 22.1504 21.9235 21.0766 7.9298 5.8163 7.2253 6.5208 10.3943 4.4732 8.6343 6.9959 10.7034 6.5436 8.7388 5.9208 11.9821 2.88 7.1208 5.7118 8.5176 7.342 4.8218 6.8108 14.9821 2.88 7.3298 6.2308 8.2198 5.933 20.6021 3.62 13.241 22.8621 11.9821 4.38 13.4821 2.88 9.4433 6.0824 10.3943 5.8745 9.4433 5.2164 10.9821 4.88 8.6343 5.1118 21.1021 20.1021 21.4682 4.12 3.12 4.486 13.741 12.741 14.1071 23.3621 22.3621 23.7281 20.6021 19.1021 22.3342 3.62 2.12 5.352 13.241 11.741 14.9731 22.8621 21.3621 24.5941 12.4821 12.4821 3.38 4.88 21.1021 18.6021 23.2002 4.12 1.62 6.2181 13.741 11.241 15.8391 23.3621 20.8621 25.4602 13.4821 4.38 20.6021 17.6021 24.0662 3.62 0.62 7.0841 13.241 10.241 16.7051 22.8621 19.8621 26.3262 13.9821 3.38 7.1086 9.5403 6.1148 9.9559 6.4733 9.5403 4.6375 11.2636 4.2608 20.0652 3.0831 12.7041 22.3251 8.3625 8.0383 4.84 4.5158 21.5771 21.5771 20.6847 19.9945 21.8667 21.0696 4.595 4.595 3.7026 3.0123 4.8846 4.0875 14.216 14.216 13.3236 12.6334 14.5056 13.7085 23.837 23.837 22.9447 22.2544 24.1266 23.3296 20.1272 20.1272 18.5195 19.2098 21.9356 22.7327 3.145 3.145 1.5374 2.2277 4.9535 5.7506 12.7661 12.7661 11.1584 11.8487 14.5746 15.3716 22.3871 22.3871 20.7795 21.4697 24.1956 24.9927 8.0679 7.4975 10.2885 7.15 12.1721 5.5 21.5771 21.5771 19.1847 18.4945 23.5987 22.8017 4.595 4.595 2.2026 1.5123 6.6166 5.8195 14.216 14.216 11.8236 11.1334 16.2376 15.4406 23.837 23.837 21.4447 20.7544 25.8587 25.0616 13.7921 13.7921 2.26 4.6899 20.0652 20.2921 21.1391 17.6021 16.9821 17.6021 23.7562 24.6032 24.3762 3.0831 3.31 4.1569 0.62 0 0.62 6.7741 7.621 7.3941 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 3 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 4 31 31 32 32 33 33 34 34 35 36 37 38 39 40 41 42 70 72 85 86 101 69 70 71 72 69 99 71 100 7 8 9 10 43 44 31 32 85 86 99 100 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1660 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 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 50 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/C18H25BN4O22P4.4C12H27N/c19-46(32,43-47(33,34)39-5-7-11(26)13(28)15(41-7)22-3-1-9(24)20-17(22)30)44-49(37,38)45-48(35,36)40-6-8-12(27)14(29)16(42-8)23-4-2-10(25)21-18(23)31;4*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,20,24,30)(H,21,25,31);4*4-12H2,1-3H3/q-1;;;;/p+1/t7-,8-,11-,12-,13-,14-,15-,16-,46?;;;;/m1..../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QBLABBXGHPMISB-DTBXOUEHSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1525.8656211 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C66H134BN8O22P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1526.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B-]P(=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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B-]P(=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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 400 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1525.8656211 101 9 8 1 0 0 0 0 5 -1