Version2.1 2020-12-17T08:02:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 13-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](C(=O)Nc1ccc(c(c1)[N+](=O)[O-])F)OC(=O)C2CCN(CC2)S(=O)(=O)c3ccccc3 C11242338 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)Nc1ccc(c(c1)[N+](=O)[O-])F)OC(=O)C2CCN(CC2)S(=O)(=O)c3ccccc3 C01[X(C21H22F1N3O7S1)] 159 C1 543 O=C([C@H](OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1)C)Nc1ccc(c(c1)[N+](=O)[O-])F O=C([C@H](OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1)C)Nc1ccc(c(c1)[N+](=O)[O-])F C[C@@H](OC(=O)C1CCN(CC1)[S](=O)(=O)c2ccccc2)C(=O)Nc3ccc(F)c(c3)[N+]([O-])=O InChIKey=KGMUDJRPZDOAEH-CQSZACIVSA-N InChI=1S/C21H22FN3O7S/c1-14(20(26)23-16-7-8-18(22)19(13-16)25(28)29)32-21(27)15-9-11-24(12-10-15)33(30,31)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,23,26)/t14-/m1/s1 InChI=1/C21H22FN3O7S/c1-14(20(26)23-16-7-8-18(22)19(13-16)25(28)29)32-21(27)15-9-11-24(12-10-15)33(30,31)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,23,26)/t14-/m1/s1/f/h23H C[C@H](C(=O)Nc1ccc(c(c1)[N+](=O)[O-])F)OC(=O)C2CCN(CC2)S(=O)(=O)c3ccccc3 C01[X(C21H22F1N3O7S1)] 159 C01 543 O=C([C@H](OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1)C)Nc1ccc(c(c1)[N+](=O)[O-])F O=C([C@H](OC(=O)C1CCN(CC1)S(=O)(=O)[C]1[CH][CH][CH][CH][CH]1)C)N[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])F C[C@@H](OC(=O)C1CCN(CC1)[S](=O)(=O)[C]2[CH][CH][CH][CH][CH]2)C(=O)N[C]3[CH][CH][C](F)[C]([CH]3)N([O])[O] InChIKey=KGMUDJRPZDOAEH-CQSZACIVSA-N InChI=1S/C21H22FN3O7S/c1-14(20(26)23-16-7-8-18(22)19(13-16)25(28)29)32-21(27)15-9-11-24(12-10-15)33(30,31)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,23,26)/t14-/m1/s1 InChI=1/C21H22FN3O7S/c1-14(20(26)23-16-7-8-18(22)19(13-16)25(28)29)32-21(27)15-9-11-24(12-10-15)33(30,31)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3,(H,23,26)/t14-/m1/s1/f/h23H 3525.1997285840 -1992.2159536 1-A 25023.0544 125 418 543 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0.00135 0.00022 -0.00134 0.99992 -0.01271 -0.00024 0.01271 0.99992 1 0.01089 0.00212 0.00188 0.22700 0.04424 0.03910 8.73 14.52 19.32 31.26 37.72 50.24 59.19 76.61 84.66 100.25 120.22 126.95 150.15 218.54 220.17 244.89 285.42 298.96 308.47 319.43 335.73 363.91 378.04 407.63 435.23 456.65 468.70 493.59 498.26 567.36 580.57 597.32 610.50 620.13 634.07 651.84 664.40 704.29 707.41 709.58 744.99 786.84 795.07 871.72 876.92 889.66 918.32 930.51 935.88 969.95 993.71 1065.51 1083.59 1094.98 1102.47 1105.03 1166.54 1183.01 1231.97 1236.79 1265.58 1277.82 1286.75 1303.20 1332.42 1382.30 1383.21 1385.98 1458.35 1465.53 1475.63 1484.79 1497.32 1533.30 1544.60 1550.98 1567.14 1604.09 1615.05 1618.34 1627.25 1635.92 1658.58 1671.56 1701.41 1731.08 1737.62 1741.46 1760.12 1760.95 1777.93 1788.46 1803.08 1824.70 1858.28 1873.05 1874.17 1893.31 1925.79 1933.87 1960.53 1998.01 2007.07 2028.74 2051.74 2065.41 2084.03 2108.68 2112.84 2120.50 2133.66 2169.38 2172.52 2182.55 2191.78 2232.22 2245.69 2252.03 2263.28 2316.95 2342.40 2356.17 2362.41 2363.09 2365.06 2373.34 2384.23 2390.05 2435.42 2502.10 2565.89 2579.71 2583.51 2617.31 2706.62 2820.07 2902.29 4603.74 4612.61 4619.05 4633.22 4642.30 4653.75 4702.95 4724.88 4745.03 4776.83 4789.36 4810.17 4812.85 4845.74 4864.67 4881.15 4900.66 4907.77 4909.27 4922.22 4992.71 5598.12 0.458478 0.486755 0.487699 0.391744 -1991.757476 -1991.729198 -1991.728254 -1991.824210 3.218380D-04 MUNgauss RevisionA2.0 retrievium 17-Dec-2020 DUDE C[C@H](C(=O)Nc1ccc(c(c1)[N+](=O)[O-])F)OC(=O)C2CCN(CC2)S(=O)(=O)c3ccccc3 C11242338 RHF 6-31G(d) (6D,10F) C1 479.116250 |X|Y|Z| 143.022966 60.675031 29.766307 63.686431 24 6 7 8 16 20 2 1 1 |36.858105| |12.513654|36.858105| |8.861832|17.654599|0.500000| |7.593691|12.486384|0.251198|36.858105| |6.498438|8.112197|0.201456|15.889681|73.516695| |5.424801|7.785153|0.169753|14.078645|14.944762|53.358707| |3.992624|4.999248|0.120137|7.673555|11.617183|18.431269|36.858105| |3.559359|4.200612|0.105892|6.296583|11.756350|10.480082|13.654778|36.858105| |2.843196|3.227775|0.083206|4.328571|8.029386|6.973508|7.926597|13.799253|36.858105| |2.555730|2.892944|0.074334|3.679983|6.445635|6.181609|6.829160|7.926876|13.807654|36.858105| |2.702488|3.118045|0.078777|3.905966|6.427696|7.074508|7.916419|6.889863|7.997994|13.770264|36.858105| |3.296456|3.973496|0.097335|5.181408|7.929356|10.895101|13.779794|7.965804|6.922788|7.935284|13.750826|36.858105| |2.340617|2.648923|0.067584|3.121168|5.113152|5.396210|5.130384|4.515582|5.101671|7.665706|13.094420|7.842369|53.358707| |2.345543|2.680296|0.068444|3.062191|4.892594|5.321817|4.705277|3.923085|4.112680|5.424054|8.413451|7.125479|21.666135|73.516695| |2.087762|2.309020|0.059407|2.685680|4.510753|4.441640|4.096389|3.876982|4.594918|6.846206|8.389558|5.485557|21.815107|16.007248|73.516695| 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|17.619519|8.886953|0.212314|7.038403|12.753239|6.628771|3.795620|3.579841|2.864057|2.517321|2.589309|3.082874|3.029272|3.904178|3.569725|4.864661|10.101376|4.652064|8.367247|3.504569|2.910701|2.422676|3.262520|2.670122|3.387358|14.985144|3.564260|3.366159|2.245953|2.338190|2.371892|2.304708|2.211431|2.183288|0.500000| |17.561791|8.834852|0.173594|6.828096|10.259774|7.427156|4.103525|3.598877|2.900621|2.640200|2.821068|3.451918|3.338669|4.362210|3.892534|5.055395|12.687350|5.373884|8.617822|4.195769|3.260116|2.741318|3.819761|3.294791|4.380663|17.207285|4.157651|3.756092|2.548913|2.701901|2.673438|2.500198|2.372702|2.391255|0.300294|0.500000| |17.602845|8.879756|0.214783|5.529225|8.665030|5.893882|3.326550|2.985789|2.462083|2.253126|2.388646|2.859461|2.881045|3.812623|3.379502|4.395804|12.529323|6.448823|12.083250|4.531157|3.690920|2.948905|4.003119|3.282627|4.443079|18.200375|4.249719|4.004160|2.814954|2.952209|3.011710|2.916970|2.776447|2.728535|0.300495|0.299890|0.500000| 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|3.937943|4.903235|0.125709|4.159514|5.886883|6.237675|3.671018|2.932174|2.527102|2.529848|2.956964|3.685687|3.802864|5.549240|4.243633|4.905336|13.556977|9.051576|10.844722|17.507323|8.846878|6.846917|7.935115|6.862350|8.887114|27.823014|6.129346|6.125225|3.509128|3.219195|2.825627|2.684201|2.839831|3.239829|0.090847|0.107932|0.109091|0.163377|0.077426|0.062036|0.120467|0.500000| |3.236526|3.817072|0.110259|3.162970|4.812864|4.332008|2.675780|2.301411|2.027986|1.999086|2.228115|2.613038|2.886163|4.107257|3.331586|3.993018|8.633502|6.874985|11.768999|8.816403|17.555662|8.868995|7.636600|4.882506|5.488994|29.305396|5.847028|7.093806|3.903595|3.302266|2.969451|3.025267|3.456722|4.019876|0.078105|0.083993|0.095585|0.100831|0.062794|0.051363|0.079880|0.214410|0.500000| 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