Version2.4 2021-05-28T15:22:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 03-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COCCNC(=O)CNC(=O)c1cc(=O)[nH]c2c1cc(cc2)S(=O)(=O)[N-]c3ccc(cc3)F C24882091 RHF 6-31G(d) (6D,7F) COCCNC(=O)CNC(=O)c1cc(=O)[nH]c2c1cc(cc2)S(=O)(=O)[N-]c3ccc(cc3)F C01[X(C21H20F1N4O6S1)] 153 C1 539 COCCNC(=O)CNC(=O)c1cc(=O)[nH]c2c1cc(cc2)S(=O)(=O)[N-]c1ccc(cc1)F COCCNC(=O)CNC(=O)c1cc(=O)[nH]c2c1cc(cc2)S(=O)(=O)[N-]c1ccc(cc1)F COCCNC(=O)CNC(=O)C1=CC(=O)Nc2ccc(cc12)[S](=O)(=O)[N-]c3ccc(F)cc3 InChIKey=PBEUQIJSKYZVQX-UHFFFAOYSA-N InChI=1S/C21H20FN4O6S/c1-32-9-8-23-20(28)12-24-21(29)17-11-19(27)25-18-7-6-15(10-16(17)18)33(30,31)26-14-4-2-13(22)3-5-14/h2-7,10-11H,8-9,12H2,1H3,(H,23,28)(H,24,29)(H,25,27)/q-1 InChI=1/C21H20FN4O6S/c1-32-9-8-23-20(28)12-24-21(29)17-11-19(27)25-18-7-6-15(10-16(17)18)33(30,31)26-14-4-2-13(22)3-5-14/h2-7,10-11H,8-9,12H2,1H3,(H,23,28)(H,24,29)(H,25,27)/q-1/f/h23-25H COCCNC(=O)CNC(=O)c1cc(=O)[nH]c2c1cc(cc2)S(=O)(=O)[N-]c3ccc(cc3)F C01[X(C21H20F1N4O6S1)] 153 C01 539 COCCNC(=O)CNC(=O)c1cc(=O)[nH]c2c1cc(cc2)S(=O)(=O)[N-]c1ccc(cc1)F [O][S]([N][C]1[CH][CH][C]([CH][CH]1)F)([O])[C]1[CH][CH][C]2[C]([CH]1)[C](=CC(=O)N2)C(=O)NCC(=O)NCCOC COCCNC(=O)CNC(=O)C1=CC(=O)N[C]2[CH][CH][C]([CH][C]12)[S]([O])([O])[N][C]3[CH][CH][C](F)[CH][CH]3 InChIKey=CZZRQVAYMQABOA-UHFFFAOYSA-N InChI=1S/C21H20FN4O6S/c1-32-9-8-23-20(28)12-24-21(29)17-11-19(27)25-18-7-6-15(10-16(17)18)33(30,31)26-14-4-2-13(22)3-5-14/h2-7,10-11H,8-9,12H2,1H3,(H,23,28)(H,24,29)(H,25,27) InChI=1/C21H20FN4O6S/c1-32-9-8-23-20(28)12-24-21(29)17-11-19(27)25-18-7-6-15(10-16(17)18)33(30,31)26-14-4-2-13(22)3-5-14/h2-7,10-11H,8-9,12H2,1H3,(H,23,28)(H,24,29)(H,25,27)/f/h23-25H 3326.6020252698 -1970.8049712 1-A 27780.2923 124 415 539 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 8 6 6 7 6 8 6 7 6 8 6 6 6 8 7 1 6 6 6 6 6 6 16 8 8 7 6 6 6 6 6 6 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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 1.00783 1.00783 1.00783 12904.7483 39825.0236 50091.1959 0.99968 -0.02540 0.00120 0.02540 0.99967 -0.00271 -0.00113 0.00274 1.00000 1 0.00671 0.00217 0.00173 0.13985 0.04532 0.03603 7.02 12.07 15.86 23.41 36.47 53.71 57.22 64.07 73.34 95.67 113.29 134.45 154.52 169.43 185.03 208.47 215.46 237.98 267.19 270.85 298.87 322.33 348.37 357.85 400.47 432.36 444.62 449.68 494.76 524.45 541.77 554.64 581.84 629.47 646.11 676.45 692.51 731.05 741.71 764.57 775.73 795.69 802.92 818.67 842.06 845.43 857.11 872.08 921.26 960.92 963.09 1001.64 1027.80 1050.21 1068.85 1111.20 1117.11 1148.09 1172.97 1211.64 1235.88 1261.93 1280.67 1307.23 1307.65 1319.97 1322.02 1351.42 1419.23 1425.26 1438.28 1501.50 1502.15 1522.05 1532.50 1532.88 1536.83 1579.89 1589.16 1610.26 1624.02 1662.84 1713.92 1723.42 1730.78 1761.38 1776.40 1784.59 1803.48 1814.85 1839.42 1852.06 1860.25 1871.01 1918.13 1930.25 1945.97 1950.00 1953.93 1977.14 1994.92 1996.94 2011.69 2034.10 2044.84 2056.49 2067.65 2078.69 2158.32 2193.68 2224.46 2253.95 2259.00 2276.14 2326.50 2352.68 2367.13 2368.23 2371.62 2380.60 2382.45 2410.92 2416.37 2434.84 2492.92 2541.25 2545.68 2601.40 2607.12 2622.15 2791.32 2798.77 2817.92 4561.90 4582.16 4615.86 4637.09 4644.18 4648.91 4684.84 4759.49 4789.50 4826.72 4835.13 4843.92 4868.10 4898.31 4900.18 4913.56 4941.08 5550.85 5573.75 5581.02 0.431322 0.460480 0.461424 0.361943 -1970.373649 -1970.344491 -1970.343547 -1970.443028 3.336609D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE COCCNC(=O)CNC(=O)c1cc(=O)[nH]c2c1cc(cc2)S(=O)(=O)[N-]c3ccc(cc3)F C24882091 RHF 6-31G(d) (6D,10F) C1 475.108760 |X|Y|Z| 143.616361 79.252009 29.555462 69.547894 18 6 7 16 15 2 1 |36.858105| |13.675032|73.516695| |8.114187|24.231113|36.858105| |5.222468|14.364664|12.576224|36.858105| |4.677900|12.132704|7.827539|13.179405|53.358707| |3.556013|8.218027|5.278516|7.747110|19.244322|36.858105| |3.113311|6.937640|4.674718|6.759253|11.525732|15.837236|73.516695| |3.138148|6.851414|4.008586|5.026069|10.763499|12.537188|14.188769|36.858105| |2.563573|5.379355|3.205721|3.910761|7.143661|7.892247|12.735374|13.275947|53.358707| |2.264905|4.614385|2.671894|3.112354|5.401735|5.164427|8.461887|7.889689|19.263412|36.858105| |2.280648|4.591273|2.579687|2.925401|5.084185|4.517639|7.058936|6.966326|11.594857|15.876813|73.516695| |1.945953|3.898260|2.283271|2.627172|4.294633|3.970324|7.073423|5.066952|10.754787|12.626689|14.262414|36.858105| |1.873441|3.714274|2.211349|2.509379|4.002339|3.671018|6.812323|4.360845|8.686125|7.765299|10.064073|14.223517|36.858105| |1.645697|3.221514|1.916453|2.145318|3.306968|2.920472|5.499307|3.287700|5.914408|4.981229|7.260076|7.778647|13.025191|36.858105| |1.571542|3.048366|1.825070|2.016388|3.052193|2.650551|5.042426|2.888667|4.959430|3.956043|5.980856|5.352053|8.061878|15.795431|73.516695| |1.539653|3.010672|1.771816|1.985577|3.041578|2.642413|4.917898|2.978389|5.209759|4.492335|6.812466|6.971990|8.015896|13.946178|15.091326|53.358707| |1.429662|2.776514|1.633811|1.815742|2.740224|2.341537|4.372412|2.583768|4.359752|3.637664|5.691563|5.108767|5.821848|9.513600|14.004569|26.012674|0.500000| |1.574533|3.097253|1.802550|2.036505|3.152652|2.735559|4.992016|3.158755|5.526028|4.994769|7.696196|7.843703|6.830327|7.778835|9.582895|18.763443|0.257072|36.858105| |1.757056|3.496193|2.023353|2.315170|3.688583|3.268978|5.823069|3.985827|7.343367|7.434530|10.934735|13.090616|7.809919|6.634740|8.307809|10.822613|0.160681|13.668792|36.858105| |1.763258|3.517730|2.001594|2.294225|3.659927|3.162096|5.476923|3.877750|6.575789|6.359323|10.658757|7.534168|5.093919|4.454854|6.179300|7.058172|0.118510|7.902128|13.546041|36.858105| |1.588561|3.138201|1.778733|2.016367|3.131471|2.626938|4.598174|3.071091|4.921330|4.365466|7.556324|5.057194|3.930570|3.752596|5.427698|6.240128|0.112052|6.868663|7.908021|13.921386|36.858105| |1.449958|2.840187|1.623296|1.824246|2.783435|2.325572|4.155675|2.642200|4.247081|3.666983|6.200693|4.499598|3.792563|3.936254|5.752123|7.091874|0.133904|7.960880|6.849934|7.950743|13.624325|36.858105| |1.443882|2.823304|1.631088|1.830178|2.788459|2.359164|4.284566|2.666314|4.412925|3.822593|6.231441|5.112993|4.551221|5.148748|7.281102|10.761051|0.204334|13.632983|7.864337|6.852025|7.919680|13.895323|36.858105| |1.552778|3.057582|1.705973|1.921288|2.950288|2.394939|4.124758|2.747528|4.118627|3.463465|6.282947|3.616358|2.946606|2.790246|4.231907|4.369263|0.081709|4.183893|4.695841|6.945110|10.695758|6.923438|4.721412|388.023441| |1.475932|2.907220|1.633694|1.846164|2.778641|2.243188|3.935448|2.482413|3.697164|2.975516|5.219860|3.142477|2.655577|2.572737|3.968526|4.034089|0.077175|3.736971|3.957239|5.219233|7.379254|6.137715|4.345551|93.147486|73.516695| |1.725461|3.427488|1.888512|2.140246|3.339197|2.689413|4.513901|3.146689|4.561815|3.802791|7.135546|3.673691|2.934132|2.664957|4.054463|3.994426|0.073607|3.698003|4.449899|6.616216|7.367316|4.914728|3.819021|93.221681|13.906934|73.516695| |1.426749|2.769625|1.537690|1.699712|2.592150|2.076821|3.568226|2.377440|3.527902|2.994254|5.579059|3.150503|2.653656|2.570340|3.962306|4.034432|0.077133|3.745278|3.982394|5.280166|7.442020|6.127598|4.345085|86.777494|13.354435|13.270285|53.358707| |1.353106|2.607307|1.436829|1.572906|2.373214|1.867484|3.197278|2.106021|3.045526|2.521169|4.732421|2.588112|2.235453|2.168927|3.415146|3.326088|0.064515|2.948376|3.103355|3.875081|4.876279|4.315043|3.337390|52.742761|10.600467|10.457361|18.819943|36.858105| |1.259899|2.404855|1.324430|1.433895|2.152293|1.684463|2.888187|1.891534|2.728090|2.257577|4.257547|2.330253|2.056977|2.021416|3.224238|3.085397|0.060649|2.665072|2.739009|3.249135|3.910764|3.693151|3.007791|35.370925|7.555818|7.488933|10.957042|13.555597|36.858105| |1.189638|2.256102|1.237411|1.329491|1.978040|1.530341|2.622294|1.698205|2.414186|1.964266|3.700257|2.002835|1.794094|1.763486|2.850558|2.650507|0.052448|2.233992|2.291277|2.651451|3.071466|2.930684|2.476912|27.062706|6.151045|6.094972|7.092880|7.807478|13.796703|36.858105| |1.194770|2.267167|1.238692|1.331274|1.970220|1.512445|2.587362|1.664001|2.338004|1.874902|3.519820|1.886802|1.689246|1.648388|2.671203|2.455527|0.048463|2.060877|2.135321|2.481368|2.841218|2.666318|2.260144|25.863753|6.113459|6.046433|6.208420|6.796441|8.007380|13.827140|36.858105| |1.270246|2.427716|1.325271|1.435554|2.127815|1.634226|2.791283|1.796735|2.516867|2.007834|3.755992|2.005628|1.775552|1.717548|2.765038|2.559149|0.050134|2.171740|2.281758|2.711102|3.130944|2.855535|2.376768|30.525488|7.367467|7.263468|6.940940|7.827145|6.917215|7.964301|13.869649|36.858105| |1.356936|2.616201|1.434023|1.569832|2.349736|1.826425|3.119417|2.031046|2.879710|2.325147|4.344258|2.335534|2.029941|1.953853|3.103213|2.945134|0.057173|2.562352|2.723914|3.361974|4.037084|3.547511|2.834701|44.386191|10.248215|10.060987|10.411309|13.565468|7.975597|6.878512|7.974820|13.741943|36.858105| |1.124855|2.120995|1.156413|1.233948|1.812176|1.380073|2.362999|1.504234|2.096777|1.664010|3.116318|1.667324|1.510520|1.477107|2.416607|2.179498|0.043229|1.799329|1.855766|2.112909|2.365458|2.247489|1.952791|20.641456|4.985085|4.938196|4.692554|4.587500|5.275591|8.086074|14.114757|8.088554|5.261604|97.533100| |17.506520|16.472360|7.199471|4.721932|5.444651|3.146542|5.069211|2.749694|3.141028|2.047255|3.633663|1.789892|1.734840|1.541303|2.631889|1.968323|0.037505|1.473646|1.628671|1.631968|1.483003|1.363204|1.358899|10.331982|2.476415|2.848222|1.819871|1.272287|1.186879|1.124591|1.131850|1.202385|1.279498|2.406106|0.500000| |17.509843|16.466901|7.203357|4.757971|6.075264|3.509813|5.486159|3.144531|3.521985|2.293720|4.111186|1.971394|1.917284|1.680862|2.868551|2.122699|0.040219|1.582832|1.762695|1.750806|1.571006|1.439924|1.443654|10.814252|2.557618|2.985724|1.912999|1.328968|1.243277|1.172036|1.170725|1.238348|1.323393|2.479034|0.299496|0.500000| |17.621272|16.892367|5.853818|4.368861|5.651755|3.240872|5.007267|2.978132|3.320948|2.195287|3.993261|1.883220|1.797024|1.582583|2.676735|2.030626|0.038510|1.535946|1.716665|1.740544|1.575233|1.432169|1.416538|11.066232|2.620431|3.092964|1.954832|1.370270|1.277446|1.210684|1.219521|1.296541|1.379589|2.589158|0.299777|0.299683|0.500000| |7.319059|16.538910|17.502850|8.869664|9.604749|5.202004|8.293103|4.039153|4.448890|2.725185|4.667726|2.331035|2.293053|1.979816|3.376817|2.460350|0.046278|1.819189|2.036042|1.985591|1.755716|1.611308|1.633782|11.832500|2.817246|3.249576|2.055879|1.406794|1.303734|1.216034|1.210282|1.287558|1.393237|2.541799|0.177062|0.217910|0.147871|0.500000| |7.196166|16.523006|17.485763|8.879545|7.686188|4.251308|7.119333|3.320958|3.777518|2.352974|4.026404|2.059176|2.009739|1.770917|3.021240|2.240086|0.042477|1.668072|1.848422|1.828956|1.645432|1.514468|1.522159|11.277457|2.726659|3.094655|1.951943|1.346795|1.244717|1.168177|1.172484|1.253126|1.349162|2.473157|0.213469|0.173189|0.146611|0.300017|0.500000| |4.262263|10.270380|8.886438|17.649087|12.624814|7.496804|14.031098|4.719313|5.332853|3.079831|5.013991|2.665416|2.597422|2.233296|3.761987|2.788916|0.052157|2.075617|2.334210|2.273627|2.000682|1.830794|1.856819|13.374041|3.238103|3.667708|2.262961|1.531640|1.398443|1.294076|1.291692|1.389757|1.521725|2.692833|0.111750|0.112607|0.100027|0.214160|0.213046|0.500000| |4.828963|12.923184|8.925030|17.546716|12.410677|6.234020|10.001864|4.423873|4.820148|2.890600|4.868123|2.471363|2.331471|2.019013|3.361421|2.584818|0.048441|1.968379|2.230804|2.250082|2.002297|1.805794|1.791974|13.803420|3.348857|3.866948|2.323171|1.588826|1.441340|1.340894|1.352292|1.467128|1.601845|2.823872|0.125565|0.116461|0.117150|0.174135|0.215735|0.301675|0.500000| |5.142036|13.550762|7.143752|9.106038|26.045994|9.386723|10.848572|7.578080|6.632319|3.889003|6.827331|3.038993|2.788001|2.309833|3.776916|2.919725|0.053736|2.245431|2.642331|2.670287|2.289914|2.016968|2.000142|15.574706|3.627502|4.474000|2.635616|1.783468|1.618799|1.491504|1.488640|1.608114|1.771303|3.083023|0.116583|0.134248|0.131845|0.177976|0.143726|0.180319|0.209726|0.500000| |3.100924|6.790883|3.780691|4.705547|9.691901|8.889716|10.945977|17.548628|12.441959|7.051027|12.425183|4.650918|3.840499|2.997794|4.657601|3.833786|0.068289|3.081322|3.931352|4.085997|3.250220|2.718471|2.664340|21.386553|4.777760|6.384534|3.489481|2.278107|2.020795|1.812614|1.788690|1.951248|2.218847|3.622767|0.075332|0.084318|0.083834|0.101910|0.087948|0.117987|0.122285|0.212046|0.500000| |3.318582|7.061965|4.036464|4.673711|9.691998|8.906897|10.999279|17.558183|12.445098|6.922569|12.219303|4.577890|4.098634|3.118838|4.957729|3.801427|0.067847|2.912242|3.597112|3.466426|2.791997|2.434145|2.469832|17.882045|4.009735|5.077371|3.045002|2.000416|1.822278|1.644968|1.605446|1.716438|1.921288|3.282223|0.079281|0.094992|0.087757|0.117495|0.091704|0.120001|0.111652|0.206638|0.303597|0.500000| |2.458215|5.160596|3.167155|3.938462|6.821020|7.732494|15.184602|9.122000|26.040910|9.287561|10.829965|7.431753|6.651915|4.624951|6.947476|5.446283|0.093241|4.123413|5.221746|4.514030|3.483612|3.094401|3.278492|20.555277|4.746147|5.544126|3.353226|2.130210|1.909762|1.694905|1.644793|1.771138|2.021413|3.328450|0.062376|0.068720|0.064298|0.089563|0.077389|0.114565|0.099211|0.123031|0.189759|0.186539|0.500000| |1.987867|3.936153|2.370792|2.671609|4.275665|3.955677|7.394971|4.620904|9.000707|7.125491|9.492666|8.996695|17.752624|8.826667|12.973094|7.783585|0.127921|4.933800|5.554541|4.105710|3.269093|3.132269|3.623575|18.358072|4.175413|4.659427|3.192820|2.017657|1.870359|1.652650|1.565524|1.641635|1.855092|3.176725|0.050995|0.057099|0.052522|0.069433|0.059526|0.077452|0.067648|0.081920|0.107968|0.124616|0.193153|0.500000| |1.913372|3.848642|2.164485|2.495661|4.067147|3.503178|5.863812|4.477608|7.315063|7.138463|12.976925|6.836836|4.628636|3.858887|5.520152|5.698112|0.097788|5.620976|8.818001|17.778133|9.049505|5.668280|4.946228|47.476294|8.729622|13.931005|6.800650|3.828465|3.178011|2.631534|2.502520|2.767550|3.427417|4.806188|0.048799|0.052542|0.052730|0.059279|0.054427|0.067620|0.068183|0.083733|0.138025|0.109735|0.132158|0.109067|0.500000| |1.354665|2.638484|1.503167|1.677402|2.528213|2.079537|3.716221|2.322840|3.633571|3.052152|5.244393|3.589950|3.138227|3.291117|4.999113|5.722231|0.113565|5.650958|4.943186|5.671634|8.920790|17.756328|8.960604|47.377546|11.654457|8.039894|8.838980|4.693090|4.040947|3.180861|2.872766|3.061752|3.806046|5.408072|0.035537|0.037286|0.037274|0.041332|0.039199|0.046707|0.046404|0.051030|0.066671|0.059881|0.073747|0.074168|0.125052|0.500000| |1.345755|2.614222|1.514307|1.685699|2.534896|2.123004|3.885219|2.352180|3.823143|3.215082|5.276343|4.165656|3.971034|4.757200|7.139584|9.826156|0.221274|8.881384|5.613809|4.939878|5.627617|8.937693|17.701595|27.746135|6.684075|5.686415|5.105097|3.011281|2.793012|2.340265|2.130832|2.211639|2.582753|4.188051|0.035360|0.037436|0.036637|0.042224|0.039511|0.047725|0.045861|0.050397|0.064827|0.061122|0.079717|0.090588|0.107389|0.214841|0.500000| |1.245493|2.373144|1.311881|1.417720|2.133260|1.679171|2.886865|1.894728|2.762077|2.312908|4.363974|2.425383|2.152951|2.137232|3.406904|3.289613|0.064955|2.839097|2.870047|3.339391|4.008919|3.915599|3.232333|33.089249|6.950823|6.914746|10.236199|8.951618|17.726322|8.929269|5.675649|4.975647|5.672878|9.556986|0.032565|0.034307|0.034983|0.036066|0.034206|0.038538|0.039337|0.044456|0.055684|0.050965|0.053692|0.054112|0.088841|0.118764|0.083917|0.500000| |1.130953|2.133290|1.170665|1.250308|1.854179|1.431135|2.456218|1.582925|2.248528|1.826150|3.438841|1.867182|1.692483|1.674177|2.727929|2.505169|0.049904|2.080811|2.112991|2.391192|2.721047|2.648478|2.295106|22.775494|5.222966|5.185185|5.748291|5.576764|8.883371|17.707255|8.955660|5.666351|4.954142|16.571759|0.029742|0.031042|0.031972|0.032060|0.030753|0.033855|0.034926|0.038818|0.046593|0.042876|0.043912|0.043513|0.065628|0.079479|0.061025|0.213706|0.500000| |1.261907|2.409397|1.311555|1.418445|2.088037|1.590857|2.716606|1.731393|2.400716|1.889161|3.518734|1.871039|1.665004|1.605965|2.598486|2.372225|0.046502|1.993438|2.099623|2.469709|2.794985|2.551666|2.158016|26.630952|6.672122|6.582293|5.605160|5.589110|4.974407|5.667264|8.979223|17.710044|8.887229|16.585860|0.033275|0.034029|0.035860|0.035241|0.034567|0.038065|0.040508|0.043879|0.052352|0.045892|0.047072|0.043050|0.070638|0.075308|0.056010|0.107899|0.124780|0.500000| 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