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InChI=1/C17H21N5O10S/c1-30-16(27)14-12(24)11(23)13(25)17(31-14)32-22-7-9(20-21-22)6-19-15(26)8-2-4-10(5-3-8)33(18,28)29/h2-5,7,11-14,17,23-25H,6H2,1H3,(H,19,26)(H2,18,28,29)/t11-,12-,13+,14-,17-/m0/s1/f/h19H,18H2 COC(=O)[C@H]3O[C@@H](On2cc(CNC(=O)c1ccc(S(N)(=O)=O)cc1)nn2)[C@H](O)[C@@H](O)[C@@H]3O C01[X(C17H21N5O10S1)] 156 C01 541 COC(=O)[C@H]1O[C@@H](On2nnc(c2)CNC(=O)c2ccc(cc2)S(=O)(=O)N)[C@@H]([C@H]([C@@H]1O)O)O COC(=O)[C@H]1O[C@@H](O[N]2[N][N][C]([CH]2)CNC(=O)[C]2[CH][CH][C]([CH][CH]2)S(=O)(=O)N)[C@@H]([C@H]([C@@H]1O)O)O COC(=O)[C@H]1O[C@@H](ON2[CH][C](CNC(=O)[C]3[CH][CH][C]([CH][CH]3)[S](N)(=O)=O)[N][N]2)[C@H](O)[C@@H](O)[C@@H]1O InChIKey=DDVHSMTXNFZEQH-LHLGERLTSA-N InChI=1S/C17H21N5O10S/c1-30-16(27)14-12(24)11(23)13(25)17(31-14)32-22-7-9(20-21-22)6-19-15(26)8-2-4-10(5-3-8)33(18,28)29/h2-5,7,11-14,17,23-25H,6H2,1H3,(H,19,26)(H2,18,28,29)/t11-,12-,13+,14-,17-/m0/s1 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5.2575 0.6788 45.5104 32.6034 131.9108 110.8600 43.5085 26.6025 0.6822 2.6205 0.2066 7.6079 101.3626 0.1918 11.2789 74.7350 152.4158 31.3655 4.8494 101.3223 1.8665 56.0309 2.4020 78.9536 46.6857 145.7593 100.1507 262.9080 103.2120 61.5981 100.6897 17.7628 37.2468 20.1714 17.1898 178.9178 5.3848 52.6267 16.0881 262.5510 344.9382 152.0604 106.5213 78.0828 43.4263 6.5520 35.4377 221.1153 17.8977 9.4546 17.7145 18.6352 11.3411 21.4723 53.4025 12.3730 29.5545 16.0056 1.1229 15.2171 5.8858 9.8278 8.6121 7.5726 78.6345 627.7812 9.3672 61.0101 13.2933 10.2649 327.7025 305.3367 3.4315 4.8485 31.8024 31.5973 34.2902 48.7188 33.7757 10.8626 20.7300 19.7778 7.1932 0.0524 1.0590 0.3920 12.8057 84.1978 71.4138 61.0325 80.8674 99.2077 113.0142 0.1805 0.3292 0.2136 3.0124 1.2535 1.1953 1.3992 1.3755 1.1584 0.5280 0.6694 0.0494 0.5936 0.5906 1.1222 2.1414 1.3147 0.6281 0.3653 0.6109 0.5312 1.9671 2.2841 0.7569 1.2527 1.4128 1.4835 1.4467 2.9967 0.4848 0.5301 2.3847 2.0431 2.3926 1.7327 0.4163 2.0080 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0.2726 0.4073 0.2374 0.8550 0.2267 0.5285 0.4056 0.4164 298.150 1.00000 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 6 8 6 8 6 1 8 6 1 8 7 6 6 6 7 6 8 6 6 6 6 16 7 8 8 6 6 7 7 6 1 8 6 1 8 6 1 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 15.99491 12.00000 1.00783 15.99491 12.00000 1.00783 15.99491 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 14.00307 15.99491 15.99491 12.00000 12.00000 14.00307 14.00307 12.00000 1.00783 15.99491 12.00000 1.00783 15.99491 12.00000 1.00783 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 5722.8164 60518.9557 65221.1134 1.00000 0.00137 -0.00213 -0.00138 0.99998 -0.00599 0.00212 0.00599 0.99998 1 0.01513 0.00143 0.00133 0.31536 0.02982 0.02767 7.95 13.29 22.23 28.38 42.76 51.23 53.21 77.23 82.66 103.94 113.91 151.53 167.40 172.66 186.04 199.61 219.18 225.77 245.83 275.94 284.78 335.00 349.94 374.74 402.54 425.55 431.36 439.28 466.69 473.52 495.97 506.72 545.22 554.28 581.65 591.26 596.58 618.03 631.39 654.62 671.17 690.64 694.65 719.14 739.85 786.37 810.35 842.60 849.93 885.29 893.56 916.77 929.89 994.33 1012.03 1052.03 1067.74 1073.78 1102.88 1114.95 1143.79 1184.27 1236.34 1251.96 1278.10 1346.93 1385.01 1391.22 1408.93 1423.20 1458.27 1583.32 1587.61 1594.11 1604.77 1606.58 1616.32 1622.06 1629.84 1658.56 1683.34 1687.51 1717.76 1722.07 1735.18 1751.32 1753.14 1778.16 1790.89 1810.13 1816.08 1835.58 1841.08 1865.53 1866.16 1872.18 1882.12 1890.16 1895.56 1926.00 1949.01 1950.70 1991.21 2015.95 2033.54 2058.33 2066.14 2071.74 2092.59 2105.70 2132.72 2143.64 2166.10 2189.70 2193.91 2208.00 2235.17 2252.23 2254.21 2284.84 2288.74 2330.61 2354.87 2360.51 2369.67 2380.07 2390.96 2406.64 2462.32 2532.24 2541.97 2543.46 2611.37 2793.53 2935.90 4600.71 4603.34 4624.84 4629.27 4649.65 4682.33 4692.74 4751.00 4820.59 4839.14 4875.02 4901.14 4917.64 4923.90 5039.41 5413.23 5579.37 5587.51 5891.53 5897.08 5932.76 0.444509 0.474709 0.475653 0.375593 -2073.738561 -2073.708360 -2073.707416 -2073.807476 3.356029D-04 MUNgauss RevisionA2.0 retrievium 06-Jan-2021 DUDE COC(=O)[C@H]3O[C@@H](On2cc(CNC(=O)c1ccc(S(N)(=O)=O)cc1)nn2)[C@H](O)[C@@H](O)[C@@H]3O 487996 CHEMBL468346 RHF 6-31G(d) (6D,10F) C1 487.100914 |X|Y|Z| 54.435848 20.939572 177.715619 58.729927 21 6 7 8 15 4 2 |36.858105| |13.372836|73.516695| |8.124174|25.530578|36.858105| |7.204328|15.297405|16.116702|73.516695| |5.164607|14.375534|12.507916|14.093903|36.858105| |4.767980|12.646350|8.988056|11.267685|17.493354|0.500000| |4.080799|9.660469|8.189224|12.989194|13.641195|0.257586|73.516695| |3.206067|7.239598|5.262580|8.502020|8.125745|0.200442|24.498841|36.858105| |3.055438|6.853955|4.780137|7.630595|7.203504|0.213883|16.551011|17.560457|0.500000| |2.768211|5.894853|4.191246|7.386233|5.392420|0.135596|15.118681|13.592931|0.260069|73.516695| |2.670963|5.534959|3.923701|7.230037|4.688361|0.124758|12.182203|8.332469|0.214147|25.317095|53.358707| |2.816885|5.671259|4.082651|8.087173|4.436580|0.116741|11.056824|6.036681|0.155187|14.110539|19.324102|36.858105| |2.469757|4.852314|3.328628|6.481437|3.551071|0.098086|7.981382|4.546166|0.127195|9.897882|12.297914|14.006058|36.858105| |2.318629|4.398290|2.929502|5.810440|2.966836|0.082543|6.246711|3.415575|0.095860|6.941131|7.219431|7.329842|12.705206|36.858105| |1.972637|3.720164|2.413321|4.669960|2.475453|0.069192|5.108400|2.896752|0.081950|5.923467|5.883243|5.184914|7.911923|13.155030|53.358707| |1.815915|3.362274|2.140732|4.149050|2.153524|0.060139|4.329192|2.421193|0.068174|4.825994|4.534364|3.906148|5.179336|7.847376|19.209444|36.858105| 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