Version2.1 2021-01-27T12:36:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 14-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCc1nnc2n1c3ccccc3nc2NCC(=O)NCc4ccccc4C(F)(F)F C40848830 RHF 6-31G(d) (6D,7F) CCCc1nnc2n1c3ccccc3nc2NCC(=O)NCc4ccccc4C(F)(F)F C01[X(C22H21F3N6O1)] 153 C1 522 CCCc1nnc2n1c1ccccc1nc2NCC(=O)NCc1ccccc1C(F)(F)F CCCc1nnc2n1c1ccccc1nc2NCC(=O)NCc1ccccc1C(F)(F)F CCCc1nnc2n1c3ccccc3nc2NCC(=O)NCc4ccccc4C(F)(F)F InChIKey=ZRYUYFYTXIMXPQ-UHFFFAOYSA-N InChI=1S/C22H21F3N6O/c1-2-7-18-29-30-21-20(28-16-10-5-6-11-17(16)31(18)21)27-13-19(32)26-12-14-8-3-4-9-15(14)22(23,24)25/h3-6,8-11H,2,7,12-13H2,1H3,(H,26,32)(H,27,28) InChI=1/C22H21F3N6O/c1-2-7-18-29-30-21-20(28-16-10-5-6-11-17(16)31(18)21)27-13-19(32)26-12-14-8-3-4-9-15(14)22(23,24)25/h3-6,8-11H,2,7,12-13H2,1H3,(H,26,32)(H,27,28)/f/h26-27H CCCc1nnc2n1c3ccccc3nc2NCC(=O)NCc4ccccc4C(F)(F)F C01[X(C22H21F3N6O1)] 153 C01 522 CCCc1nnc2n1c1ccccc1nc2NCC(=O)NCc1ccccc1C(F)(F)F CCC[C]1[N][N][C]2[N@@]1[C]1[CH][CH][CH][CH][C]1[N][C]2NCC(=O)NC[C]1[CH][CH][CH][CH][C]1C(F)(F)F CCC[C]1[N][N][C]2[C]([N][C]3[CH][CH][CH][CH][C]3N12)NCC(=O)NC[C]4[CH][CH][CH][CH][C]4C(F)(F)F InChIKey=ZRYUYFYTXIMXPQ-UHFFFAOYSA-N InChI=1S/C22H21F3N6O/c1-2-7-18-29-30-21-20(28-16-10-5-6-11-17(16)31(18)21)27-13-19(32)26-12-14-8-3-4-9-15(14)22(23,24)25/h3-6,8-11H,2,7,12-13H2,1H3,(H,26,32)(H,27,28) InChI=1/C22H21F3N6O/c1-2-7-18-29-30-21-20(28-16-10-5-6-11-17(16)31(18)21)27-13-19(32)26-12-14-8-3-4-9-15(14)22(23,24)25/h3-6,8-11H,2,7,12-13H2,1H3,(H,26,32)(H,27,28)/f/h26-27H 3032.5375156366 -1545.2517912 1-A 23768.3093 115 407 522 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.34898 -26.34892 -26.34371 -20.54133 -15.65578 -15.59795 -15.58665 -15.58358 -15.57845 -15.55243 -11.51376 -11.36350 -11.33951 -11.30926 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43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 7 7 6 7 6 6 6 6 6 6 7 6 7 6 6 8 7 6 6 6 6 6 6 6 6 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 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 1.00783 1.00783 6230.8967 39380.9772 42731.3264 0.99998 -0.00454 0.00387 0.00447 0.99986 0.01588 -0.00394 -0.01586 0.99987 1 0.01390 0.00220 0.00203 0.28964 0.04583 0.04223 12.63 17.96 33.20 50.75 66.52 74.64 90.66 95.06 102.77 134.62 165.15 180.61 192.47 204.97 214.19 261.88 286.05 293.83 321.82 354.23 402.17 419.06 426.50 446.56 475.81 515.49 520.41 551.57 573.85 593.80 636.36 679.87 701.94 712.68 740.60 757.37 764.32 776.94 814.22 820.60 868.59 896.65 911.99 934.88 947.31 990.83 1026.23 1029.30 1035.48 1046.34 1083.32 1117.92 1163.53 1166.52 1175.06 1187.73 1212.60 1226.76 1229.45 1251.51 1255.82 1310.94 1372.36 1382.02 1395.82 1403.52 1461.87 1480.36 1540.70 1580.52 1594.18 1594.59 1600.16 1603.06 1610.24 1617.67 1634.21 1639.78 1646.07 1675.77 1683.54 1733.93 1744.55 1758.07 1759.79 1783.56 1788.07 1800.19 1821.00 1889.75 1896.93 1911.72 1913.70 1944.57 1956.11 1966.37 1976.76 1984.40 1996.01 2027.40 2056.81 2074.33 2083.61 2107.63 2119.63 2120.91 2161.23 2201.12 2212.70 2230.33 2256.31 2308.53 2335.81 2351.81 2358.33 2359.06 2364.15 2372.57 2381.32 2382.97 2386.30 2408.95 2457.86 2467.43 2495.70 2519.82 2545.26 2565.02 2598.40 2612.21 2653.39 2804.85 4602.37 4625.17 4629.27 4658.71 4665.45 4669.93 4695.92 4707.04 4734.09 4746.97 4817.29 4846.67 4848.24 4871.63 4872.04 4889.18 4894.34 4914.01 4967.25 5537.96 5586.72 0.446294 0.472458 0.473402 0.384774 -1544.805498 -1544.779333 -1544.778389 -1544.867017 2.972598D-04 MUNgauss RevisionA2.0 retrievium 27-Jan-2021 DUDE CCCc1nnc2n1c3ccccc3nc2NCC(=O)NCc4ccccc4C(F)(F)F C40848830 RHF 6-31G(d) (6D,10F) C1 442.172894 |X|Y|Z| 141.830248 52.121365 30.591247 60.924776 24 6 7 18 6 |36.858105| |12.469840|36.858105| |7.498166|12.398249|36.858105| |4.900715|7.506221|12.715963|36.858105| |4.041328|5.614894|7.796887|14.743869|53.358707| |3.242760|4.283956|5.312075|8.856760|19.239144|53.358707| |3.242839|4.319800|5.269366|8.899500|12.280778|20.216423|36.858105| |3.999878|5.656120|7.367564|13.901201|11.939567|11.862168|14.009039|53.358707| |3.735090|4.921886|5.714994|7.373642|7.257346|7.392605|7.915544|18.350099|36.858105| |4.211155|5.260628|5.755920|5.976329|5.887923|5.563690|5.147875|10.476676|13.703097|36.858105| |3.459295|3.973200|4.109765|4.179568|4.509400|4.406307|3.965377|6.970885|7.940622|13.816338|36.858105| |2.813651|3.227619|3.352435|3.598903|4.086750|4.191773|3.835582|6.197711|6.870315|7.940830|13.706410|36.858105| |2.659226|3.145857|3.345084|3.844402|4.467748|4.820809|4.643344|7.082974|7.938678|6.887557|7.960530|13.847745|36.858105| |2.950744|3.671279|4.062964|5.103581|5.808561|6.509977|7.038000|10.893918|13.596536|7.860742|6.821662|7.884936|13.646217|36.858105| |2.592783|3.200643|3.552372|4.627316|5.808666|7.212308|7.987922|9.285043|7.730549|5.122340|4.559615|5.210912|8.001555|13.734042|53.358707| |2.675633|3.370909|3.843281|5.387608|7.313599|10.487000|13.065358|10.642956|6.811571|4.553105|3.836840|4.043545|5.367831|8.288490|20.282012|36.858105| |2.322693|2.841405|3.178461|4.225089|6.218653|9.042815|8.003482|7.161104|4.609116|3.450071|3.032776|3.214507|4.076612|5.364557|11.311828|14.230725|53.358707| |2.006881|2.382282|2.597823|3.245678|4.631571|6.031770|5.108685|5.338845|3.744546|2.961844|2.736624|3.006657|3.825331|4.567182|9.313509|7.859233|18.109619|36.858105| |1.805478|2.107223|2.280895|2.778524|4.092808|5.198659|4.000683|4.301643|2.948868|2.432147|2.256617|2.425625|2.930797|3.371910|6.074996|5.167865|10.771849|12.530341|36.858105| |1.830442|2.138315|2.326890|2.844246|4.342159|5.575391|4.016564|4.259329|2.816460|2.336286|2.134371|2.241171|2.649125|3.086494|5.351075|4.783724|9.792193|7.987104|15.846389|73.516695| |1.615680|1.853447|1.980811|2.343743|3.383617|4.104697|3.171823|3.592209|2.540136|2.155590|2.047631|2.225814|2.651941|2.916116|5.032196|3.961414|7.151046|7.895165|14.137759|15.061757|53.358707| |1.469288|1.664040|1.766354|2.051137|2.983800|3.528893|2.642237|3.057553|2.148799|1.863765|1.775010|1.903653|2.206873|2.395687|3.948585|3.112381|5.335567|5.021673|7.764361|12.086557|17.864932|36.858105| |1.424641|1.608204|1.677946|1.929171|2.802713|3.267944|2.429446|2.848339|2.003576|1.755173|1.675553|1.788437|2.050319|2.210677|3.573697|2.801071|4.660529|4.163927|5.753676|9.611872|10.434873|12.513152|36.858105| |1.466387|1.659400|1.722895|1.982399|2.924021|3.406901|2.471885|2.882686|1.991646|1.744490|1.646968|1.733708|1.972766|2.155697|3.454379|2.773658|4.615564|3.862855|5.244934|9.852707|7.881183|7.618971|13.726009|36.858105| |1.407627|1.581875|1.618281|1.836398|2.691629|3.071876|2.224533|2.645119|1.836749|1.629637|1.545154|1.619015|1.819204|1.968432|3.085596|2.445762|3.918011|3.173655|3.931826|7.283406|5.727840|5.023709|7.883125|13.745803|36.858105| |1.321131|1.473724|1.497219|1.681388|2.426077|2.735075|2.012089|2.433418|1.718630|1.540439|1.478499|1.559695|1.743338|1.853320|2.873517|2.222325|3.476288|2.854972|3.384951|5.970121|5.122367|4.410934|6.809510|7.944606|13.787252|36.858105| |1.289844|1.436908|1.466599|1.647501|2.353830|2.659622|1.987587|2.411118|1.725289|1.546985|1.498392|1.598495|1.795320|1.886848|2.939268|2.234739|3.492549|2.967981|3.507717|5.909561|5.658074|4.963906|7.876441|6.902958|7.969240|13.758574|36.858105| |1.334665|1.494337|1.543175|1.750525|2.504557|2.868218|2.158136|2.587045|1.851855|1.644317|1.590822|1.708745|1.942596|2.049990|3.252819|2.476571|3.959534|3.507879|4.344926|7.053794|7.697891|7.404156|13.619993|7.967117|6.884134|7.924304|13.743392|36.858105| |1.277771|1.422713|1.473159|1.661012|2.345640|2.666842|2.036513|2.472365|1.799820|1.609292|1.576924|1.712629|1.945294|2.014100|3.174874|2.356273|3.691710|3.326371|3.912092|6.116834|7.166074|6.332770|7.542021|5.034720|4.458499|5.052413|7.656545|12.650128|36.858105| |1.210978|1.339327|1.374423|1.533163|2.147716|2.409591|1.844220|2.273989|1.670010|1.511147|1.493449|1.623103|1.822720|1.860886|2.878034|2.108454|3.218391|2.821430|3.156908|5.024216|5.377586|4.417869|5.227057|4.018483|3.877278|4.687838|7.106847|8.098002|14.432404|97.533100| |1.352958|1.514716|1.575586|1.789318|2.506433|2.873616|2.236235|2.706345|1.992641|1.767991|1.741166|1.917930|2.211700|2.276287|3.644566|2.656343|4.170353|3.937109|4.479615|6.580829|8.662688|6.513956|6.489823|4.484416|3.852450|4.114832|5.512123|8.086405|14.278678|20.154120|97.533100| |1.213334|1.343345|1.400155|1.571399|2.224600|2.515132|1.905963|2.321872|1.685299|1.514585|1.483683|1.603307|1.807799|1.870755|2.924961|2.180134|3.402748|3.014278|3.572683|5.728509|6.447783|6.068540|6.292178|4.423702|3.859796|4.178938|5.657025|8.088388|14.362136|20.166126|20.149633|97.533100| |17.559846|8.791693|5.465540|4.057544|4.731581|3.942618|2.907785|4.737858|3.326950|3.728460|3.194542|2.646976|2.492921|2.716095|3.276090|2.463664|2.946008|1.894700|1.714197|3.082537|2.103145|1.411592|1.380500|1.423815|1.377816|1.299088|1.265544|1.300980|1.244343|2.667286|2.955138|2.651314|0.500000| |17.543688|8.777385|6.825756|4.547936|5.397003|4.266332|3.033384|4.917539|3.281120|3.567217|2.976069|2.485359|2.383574|2.651083|3.247243|2.499034|3.006870|1.910083|1.741586|3.168850|2.121971|1.428466|1.383963|1.430141|1.372919|1.284221|1.249933|1.292703|1.234890|2.629371|2.927647|2.650587|0.301723|0.500000| |17.530665|8.764326|6.770439|4.521144|4.978413|4.098574|3.086301|5.253347|3.781739|4.519442|3.777278|2.982759|2.740931|2.978390|3.490891|2.593602|3.045428|1.952165|1.746636|3.122677|2.140225|1.427131|1.376717|1.405750|1.345621|1.268832|1.246828|1.294277|1.248349|2.665886|2.984798|2.673982|0.301762|0.301630|0.500000| |8.845413|17.552112|8.896613|6.924810|8.025396|6.084286|4.288577|7.068282|4.328293|4.316110|3.393305|2.885951|2.889964|3.394332|4.199439|3.336482|3.921203|2.402466|2.153701|3.931248|2.566405|1.702157|1.658871|1.731069|1.658736|1.536446|1.484746|1.536010|1.448582|3.065536|3.449260|3.069225|0.212518|0.210499|0.172724|0.500000| |8.854464|17.543674|8.783150|6.836006|6.823643|5.630110|4.442116|8.184879|5.718175|6.417146|4.747275|3.753683|3.599879|4.171631|4.766266|3.570738|4.007773|2.487404|2.163412|3.845216|2.598835|1.700045|1.646694|1.688855|1.611821|1.510687|1.479749|1.538776|1.470368|3.123586|3.543253|3.105587|0.212790|0.172947|0.210385|0.304285|0.500000| |6.894417|8.758402|17.569309|8.908317|8.042654|6.126339|4.706676|9.060759|5.879396|6.574814|4.630219|3.622473|3.494243|4.125668|4.738008|3.622908|4.056437|2.486654|2.170707|3.889830|2.593675|1.697341|1.602506|1.628498|1.526614|1.422005|1.403756|1.481803|1.428450|3.005338|3.451432|3.066584|0.140268|0.171688|0.203649|0.173501|0.206389|0.500000| |6.837600|8.861395|17.595029|9.210588|10.372830|6.806520|4.580781|7.701517|4.435117|4.382999|3.361802|2.838776|2.853046|3.397825|4.218045|3.413613|4.003781|2.421128|2.176669|4.007698|2.578195|1.709566|1.624509|1.678251|1.577985|1.453864|1.417650|1.489057|1.416825|2.971005|3.384722|3.047176|0.140409|0.203627|0.166611|0.215868|0.173437|0.304437|0.500000| |5.353226|6.668979|7.292744|6.423761|6.092873|5.384763|4.661526|9.471274|8.888109|17.817518|8.997300|5.664859|4.967487|5.610181|5.636159|3.919747|4.201483|2.641058|2.229091|3.871243|2.693763|1.736085|1.643645|1.647614|1.547809|1.459878|1.456370|1.538686|1.498792|3.173328|3.667472|3.187887|0.125645|0.121399|0.166819|0.139479|0.225137|0.255243|0.145896|0.500000| |3.475444|3.767214|3.780437|3.631755|3.990684|3.824759|3.302872|5.644195|5.653374|8.967556|17.728059|8.882155|5.654212|4.926136|4.936566|3.164164|3.530863|2.370770|2.001841|3.390127|2.499603|1.613827|1.532135|1.509004|1.425453|1.369805|1.386451|1.463087|1.453101|3.116111|3.584128|3.088573|0.090219|0.082697|0.108986|0.088669|0.123412|0.120326|0.087641|0.217864|0.500000| |2.508453|2.788379|2.851168|2.995990|3.494787|3.579969|3.169883|4.931132|4.951087|5.648064|8.893149|17.723533|8.954339|5.624682|5.752104|3.373100|3.813212|2.699643|2.221586|3.638384|2.829818|1.795218|1.693708|1.632424|1.532480|1.489896|1.535473|1.636211|1.655801|3.561861|4.171499|3.494211|0.066505|0.062102|0.074160|0.070031|0.088715|0.085338|0.068613|0.124541|0.213844|0.500000| |2.321009|2.698340|2.847089|3.262203|3.948769|4.346070|4.063874|5.767555|5.667425|4.961914|5.642754|8.901695|17.743455|8.999588|10.176270|4.982337|5.485055|4.039905|3.065284|4.803246|3.861205|2.334423|2.159838|2.044721|1.878896|1.816101|1.894508|2.065098|2.097650|4.427920|5.455632|4.364553|0.061097|0.058567|0.066004|0.070252|0.084180|0.081607|0.069174|0.107809|0.123897|0.214170|0.500000| |2.314040|2.826462|3.181349|4.240054|6.689748|10.253719|7.538184|6.682036|4.076013|3.146577|2.739064|2.826881|3.435906|4.401865|8.147031|9.386794|25.990439|9.093447|7.728952|15.243019|6.816048|3.946822|3.469724|3.564852|3.002391|2.598276|2.558522|2.880292|2.626833|5.135550|6.498405|5.503266|0.059797|0.061943|0.061283|0.081016|0.079579|0.081444|0.083752|0.080490|0.066193|0.069083|0.093159|0.500000| |1.986902|2.354425|2.502764|3.073718|4.284773|5.391014|4.638083|5.085094|3.700065|2.962579|2.788410|3.122334|4.014323|4.634290|9.288840|6.932754|12.446234|17.540935|8.892364|10.954435|9.678686|4.697510|4.181029|3.846326|3.254106|2.998260|3.147830|3.674028|3.497567|6.783774|9.511602|6.879347|0.052641|0.052084|0.053673|0.066052|0.069366|0.066545|0.064174|0.072782|0.067043|0.078449|0.121061|0.187210|0.500000| |1.936076|2.270806|2.502285|3.076928|4.292404|5.402317|4.642899|5.086768|3.701345|2.964239|2.790011|3.123650|4.014687|4.634280|9.279279|6.934428|12.432852|17.544492|8.897780|10.997869|9.676503|4.663861|3.738753|3.366434|2.799474|2.574781|2.727790|3.243696|3.221375|6.177832|8.772340|6.727964|0.050585|0.051202|0.052944|0.062630|0.065878|0.067873|0.064749|0.072822|0.067083|0.078480|0.121024|0.187907|0.303569|0.500000| |1.592324|1.821048|1.934333|2.271865|3.215935|3.849748|3.050526|3.525495|2.557354|2.181800|2.103924|2.326336|2.793459|3.000422|5.172418|3.872518|6.635537|7.564524|9.398035|10.863136|26.064298|9.050091|6.507888|4.863019|3.796595|3.578856|4.101635|5.557560|5.705951|9.706838|17.840950|11.096239|0.042416|0.042443|0.043268|0.051118|0.052572|0.052069|0.050987|0.055167|0.052344|0.060838|0.084965|0.122849|0.212551|0.205278|0.500000| |1.380725|1.550396|1.646041|1.890190|2.720164|3.166569|2.387620|2.814309|2.004158|1.758202|1.691947|1.822887|2.098265|2.238113|3.629846|2.793534|4.619360|4.293929|5.858934|9.097303|12.587901|17.658384|8.803587|5.684962|4.198767|3.931332|4.627079|6.903412|7.101823|10.746941|16.437261|17.656820|0.036868|0.037307|0.037461|0.043774|0.044023|0.044304|0.044280|0.045499|0.042942|0.048179|0.062120|0.093370|0.112861|0.117755|0.223528|0.500000| |1.481780|1.677749|1.794869|2.088655|3.084796|3.657808|2.675197|3.072103|2.122986|1.840328|1.735787|1.839350|2.118086|2.327260|3.810409|3.079310|5.324232|4.712909|7.442787|13.773737|12.655649|17.668406|8.931218|7.309143|4.794012|4.002475|4.212809|5.624119|4.788758|8.118795|10.741603|10.908950|0.039402|0.040264|0.039880|0.047821|0.047189|0.047751|0.048674|0.047972|0.043920|0.047958|0.061362|0.114099|0.116943|0.121267|0.181146|0.304287|0.500000| |1.538023|1.749527|1.832345|2.127310|3.192085|3.763443|2.674490|3.070031|2.083804|1.811909|1.691533|1.766108|2.011996|2.233307|3.597123|2.966350|5.045124|4.080806|5.764516|12.192586|7.833982|7.161100|8.959908|17.733996|8.921767|5.652905|4.968906|5.663031|4.098500|7.513427|8.655456|8.487451|0.041279|0.041841|0.040813|0.050904|0.049105|0.047844|0.049859|0.047712|0.042952|0.045857|0.057339|0.112487|0.108360|0.097351|0.128331|0.145973|0.223328|0.500000| 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