Version2.1 2021-01-13T06:15:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 08-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)c2c(cn(n2)c3ccc(cc3)F)C(=O)NCc4ccc(cc4)C(=O)N C36727851 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)c2c(cn(n2)c3ccc(cc3)F)C(=O)NCc4ccc(cc4)C(=O)N C01[X(C25H21F1N4O2)] 153 C1 522 Cc1ccc(cc1)c1nn(cc1C(=O)NCc1ccc(cc1)C(=O)N)c1ccc(cc1)F Cc1ccc(cc1)c1nn(cc1C(=O)NCc1ccc(cc1)C(=O)N)c1ccc(cc1)F Cc1ccc(cc1)c2nn(cc2C(=O)NCc3ccc(cc3)C(N)=O)c4ccc(F)cc4 InChIKey=XOSVQABSYNWJLE-UHFFFAOYSA-N InChI=1S/C25H21FN4O2/c1-16-2-6-18(7-3-16)23-22(15-30(29-23)21-12-10-20(26)11-13-21)25(32)28-14-17-4-8-19(9-5-17)24(27)31/h2-13,15H,14H2,1H3,(H2,27,31)(H,28,32) InChI=1/C25H21FN4O2/c1-16-2-6-18(7-3-16)23-22(15-30(29-23)21-12-10-20(26)11-13-21)25(32)28-14-17-4-8-19(9-5-17)24(27)31/h2-13,15H,14H2,1H3,(H2,27,31)(H,28,32)/f/h28H,27H2 Cc1ccc(cc1)c2c(cn(n2)c3ccc(cc3)F)C(=O)NCc4ccc(cc4)C(=O)N C01[X(C25H21F1N4O2)] 153 C01 522 Cc1ccc(cc1)c1nn(cc1C(=O)NCc1ccc(cc1)C(=O)N)c1ccc(cc1)F C[C]1[CH][CH][C]([CH][CH]1)[C]1[N][N@@]([CH][C]1C(=O)NC[C]1[CH][CH][C]([CH][CH]1)C(=O)N)[C]1[CH][CH][C]([CH][CH]1)F C[C]1[CH][CH][C]([CH][CH]1)[C]2[N]N([CH][C]2C(=O)NC[C]3[CH][CH][C]([CH][CH]3)C(N)=O)[C]4[CH][CH][C](F)[CH][CH]4 InChIKey=XOSVQABSYNWJLE-UHFFFAOYSA-N InChI=1S/C25H21FN4O2/c1-16-2-6-18(7-3-16)23-22(15-30(29-23)21-12-10-20(26)11-13-21)25(32)28-14-17-4-8-19(9-5-17)24(27)31/h2-13,15H,14H2,1H3,(H2,27,31)(H,28,32) InChI=1/C25H21FN4O2/c1-16-2-6-18(7-3-16)23-22(15-30(29-23)21-12-10-20(26)11-13-21)25(32)28-14-17-4-8-19(9-5-17)24(27)31/h2-13,15H,14H2,1H3,(H2,27,31)(H,28,32)/f/h28H,27H2 2811.2419922034 -1425.9301705 1-A 22417.3429 112 410 522 |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| -26.31956 -20.53271 -20.53175 -15.66837 -15.59378 -15.59216 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 6 6 6 7 7 6 6 6 6 6 6 9 6 8 7 6 6 6 6 6 6 6 6 8 7 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 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 14356.9277 27932.3787 40723.8666 0.99962 -0.02722 -0.00414 0.02724 0.99962 0.00357 0.00404 -0.00368 0.99999 1 0.00603 0.00310 0.00213 0.12571 0.06461 0.04432 12.08 22.91 27.33 29.54 49.50 51.49 54.99 73.07 78.39 106.97 113.54 157.97 169.63 182.38 223.38 265.25 296.13 321.63 342.51 371.47 374.50 437.95 467.23 497.00 518.43 541.04 577.62 609.81 620.90 651.40 657.94 661.81 664.17 676.58 705.09 750.80 763.92 789.51 807.96 837.76 856.23 877.65 927.16 944.53 963.37 991.50 1003.40 1006.32 1020.29 1029.38 1096.71 1125.78 1141.52 1147.11 1179.70 1242.02 1246.90 1248.98 1269.58 1299.12 1334.30 1347.92 1371.44 1376.33 1378.64 1383.63 1398.12 1430.03 1514.82 1532.28 1535.26 1567.38 1575.95 1578.98 1585.96 1597.45 1601.95 1603.85 1605.79 1609.27 1633.37 1681.14 1686.98 1707.71 1709.99 1723.58 1733.13 1733.59 1786.29 1831.30 1841.02 1844.26 1874.73 1881.54 1884.32 1894.87 1912.44 1913.53 1934.97 1971.21 2000.21 2024.52 2043.13 2089.98 2102.19 2110.82 2148.79 2164.76 2194.35 2251.71 2253.17 2263.12 2266.75 2309.69 2348.80 2350.23 2358.29 2392.43 2426.88 2436.29 2451.64 2457.97 2495.44 2544.68 2551.37 2591.86 2592.55 2625.31 2626.61 2628.22 2800.54 2835.25 4606.30 4637.90 4681.69 4719.91 4757.57 4820.13 4833.62 4841.96 4843.05 4870.78 4871.06 4885.41 4893.87 4901.90 4908.00 4928.98 4947.06 4982.44 5501.08 5571.46 5675.83 0.447638 0.473960 0.474904 0.383689 -1425.482533 -1425.456210 -1425.455266 -1425.546481 3.059366D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE Cc1ccc(cc1)c2c(cn(n2)c3ccc(cc3)F)C(=O)NCc4ccc(cc4)C(=O)N C36727851 RHF 6-31G(d) (6D,10F) C1 428.164854 |X|Y|Z| 85.185380 120.716478 24.255445 62.947761 26 6 7 23 3 |36.858105| |12.610975|36.858105| |7.552156|13.676614|36.858105| |5.017912|7.894584|13.809707|36.858105| |4.408186|6.776917|7.897027|13.654324|36.858105| |5.001344|7.875791|6.894933|7.966580|13.728380|36.858105| |7.537819|13.745842|7.999219|6.917628|7.913066|13.730409|36.858105| |3.281889|4.436233|5.071386|7.683793|12.836091|7.559461|5.031670|36.858105| |2.775410|3.545141|3.809231|5.034942|7.168871|5.814269|4.110020|13.301563|36.858105| |2.385429|2.941044|3.218587|4.150645|5.188301|4.239568|3.256671|8.632383|13.931509|36.858105| |2.452516|3.036824|3.456847|4.597180|5.397203|4.135310|3.245599|8.968719|8.726919|14.262598|53.358707| |2.931008|3.791899|4.512369|6.626930|7.935852|5.287515|4.011859|14.612003|8.504619|8.627572|19.385846|53.358707| |2.150257|2.574244|2.923984|3.683297|3.990486|3.226179|2.678306|5.494261|5.338447|7.695473|18.309519|10.851056|36.858105| |2.135228|2.527368|2.877716|3.536469|3.688976|3.034371|2.586948|4.659227|4.206268|5.246575|10.703146|9.086588|13.725067|36.858105| |1.876471|2.162408|2.431534|2.867296|2.921619|2.491131|2.189221|3.488678|3.263847|3.954565|7.030026|6.156161|7.946154|13.784661|36.858105| |1.703106|1.943608|2.166235|2.527928|2.586833|2.234523|1.972792|3.090744|3.027934|3.739383|6.232591|5.214237|6.942005|8.003273|13.812760|36.858105| |1.707318|1.960020|2.180181|2.571726|2.674870|2.300728|2.007223|3.285698|3.360465|4.351137|7.012151|5.459714|7.934148|6.856331|7.909463|13.843011|36.858105| |1.897259|2.222128|2.488474|3.027474|3.230666|2.710274|2.302459|4.212646|4.422584|6.301416|10.669818|7.222310|13.750930|7.925198|6.871042|8.014876|13.754213|36.858105| |1.539634|1.728467|1.908461|2.174575|2.201726|1.940325|1.744119|2.546327|2.501585|2.976462|4.724017|4.133725|4.677459|5.307662|8.162836|14.338813|8.171089|5.309931|97.533100| |2.680761|3.334198|3.379064|4.114740|5.612849|5.453993|4.004761|7.167602|12.831719|7.541295|7.172037|7.022900|3.849807|3.194856|2.629765|2.501327|2.769125|3.455269|4.802968|36.858105| |2.876522|3.570289|3.429853|3.991922|5.506148|6.205111|4.543150|6.013960|8.023985|5.358215|5.738904|5.950661|3.238742|2.821312|2.359268|2.222989|2.402324|2.896008|4.337562|15.862534|73.516695| |2.306741|2.763537|2.825558|3.342051|4.151206|3.977961|3.175172|5.114822|7.964049|6.549796|6.218392|5.683642|3.566998|2.914014|2.471558|2.428445|2.757991|3.418965|4.706575|13.968537|15.099408|53.358707| |2.142298|2.491021|2.480229|2.805579|3.359101|3.395675|2.856190|3.792318|5.066852|4.383515|4.614276|4.347380|2.811456|2.388288|2.085688|2.064716|2.312534|2.747250|4.095524|7.779737|12.303528|17.856427|36.858105| |1.838439|2.094480|2.108419|2.362477|2.726751|2.702117|2.336646|3.092753|3.967829|3.790241|4.096085|3.746285|2.614060|2.221788|1.985384|2.010006|2.279524|2.658559|4.031772|5.141874|8.100213|10.628649|12.587546|36.858105| |1.726687|1.937594|1.956839|2.160662|2.421679|2.389046|2.119635|2.677188|3.266627|3.149055|3.555878|3.297703|2.321244|1.996387|1.810176|1.847168|2.089772|2.391741|3.749580|3.981924|6.434300|7.423641|7.544420|13.733843|36.858105| |1.537069|1.705079|1.728556|1.895522|2.090088|2.051413|1.842773|2.306614|2.746228|2.739177|3.170778|2.916506|2.131907|1.850257|1.707023|1.764685|1.999200|2.239942|3.626044|3.178133|5.180119|5.567910|5.010144|7.902185|13.748435|36.858105| |1.453588|1.612332|1.636089|1.799508|1.990111|1.950119|1.745343|2.222493|2.652888|2.719258|3.148700|2.850511|2.150835|1.869584|1.738578|1.811888|2.059603|2.286278|3.737663|3.010415|4.898589|5.175469|4.420856|6.813948|7.922990|13.743699|36.858105| 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|4.096339|5.631673|8.948817|17.740566|8.913252|5.662226|4.976969|7.154983|4.812002|4.249817|6.791376|9.926298|4.099407|3.945407|3.177078|2.787302|2.830478|3.341861|5.345859|3.799939|6.293515|4.363912|2.669404|2.298898|2.119672|1.877491|1.787681|1.892512|2.141862|1.587451|2.719865|2.025527|0.109842|0.096110|0.106780|0.216720|0.500000| |4.089900|5.633524|4.969233|5.657981|8.923980|17.790944|8.937949|6.945683|6.216660|4.409057|5.538211|6.625246|3.165600|2.939496|2.425470|2.196177|2.278626|2.689921|4.296213|6.432526|14.780572|6.047984|3.813181|2.956934|2.553194|2.174001|2.077354|2.279568|2.727267|1.787859|2.975827|2.303726|0.098226|0.112889|0.101038|0.107767|0.124324|0.500000| 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|2.340396|2.800324|3.207044|3.966710|4.118178|3.359186|2.859674|5.051542|4.256349|4.934364|9.858140|10.063229|8.940994|17.771404|8.912030|5.671878|4.947621|5.651866|9.597175|3.220973|5.172145|3.875207|2.346625|2.145448|1.924315|1.770704|1.778221|1.950397|2.162319|1.604792|2.704597|2.110464|0.065003|0.060704|0.060158|0.083142|0.121818|0.089167|0.070274|0.118534|0.500000| |1.828724|2.081934|2.328857|2.685946|2.696143|2.336643|2.090215|3.098769|2.858771|3.320237|5.680821|5.302056|5.637924|8.881837|17.746060|8.960010|5.649189|4.953497|16.704840|2.355703|3.831701|2.999570|1.891122|1.798872|1.649567|1.560601|1.588131|1.721815|1.844345|1.470071|2.497642|1.955134|0.051401|0.047908|0.047874|0.062785|0.082002|0.062962|0.052962|0.088034|0.212955|0.500000| |1.575751|1.789554|1.973545|2.291449|2.375406|2.076441|1.830745|2.857670|2.976137|3.751272|5.667282|4.558172|5.633195|4.945936|5.646465|8.963627|17.747337|8.866573|16.701602|2.539025|3.936591|3.525963|2.214277|2.230233|2.071190|2.013477|2.090079|2.257676|2.342225|1.951394|3.326832|2.571290|0.043064|0.041496|0.042409|0.052767|0.069479|0.057376|0.046864|0.112824|0.107476|0.124649|0.500000| |1.868343|2.185889|2.428774|2.944507|3.179999|2.692315|2.280422|4.160032|4.654879|6.779331|9.744644|6.665529|8.902283|5.637823|4.953031|5.687405|8.946502|17.736150|9.619608|3.729241|5.418396|5.259181|3.063008|3.016624|2.711191|2.537022|2.588477|2.856387|3.115790|2.301985|3.868007|2.953923|0.050155|0.048970|0.050253|0.063283|0.089276|0.074884|0.057513|0.217112|0.124240|0.107570|0.214154|0.500000| |2.218738|2.647914|2.777616|3.322181|3.982975|3.639284|2.951899|5.030413|7.580296|7.068356|6.669028|5.864906|3.857736|3.059917|2.601403|2.596446|3.019189|3.814750|4.999327|9.415845|10.972863|26.057202|9.091863|7.231477|5.523467|4.239234|3.911353|4.410554|5.923462|3.044225|4.960999|3.674289|0.056738|0.059100|0.060546|0.069061|0.091230|0.108046|0.075545|0.205928|0.081351|0.063694|0.079202|0.124651|0.500000| |2.234904|2.582463|2.555088|2.845645|3.346448|3.417530|2.941080|3.613724|4.553365|3.854675|4.233830|4.115570|2.594111|2.231917|1.957568|1.931915|2.146189|2.524832|3.855073|6.619532|11.208923|12.340435|17.549839|8.887209|7.303671|4.773522|3.973938|4.185963|5.588976|3.044886|4.985793|3.627874|0.055940|0.061000|0.062049|0.063606|0.074745|0.104385|0.079014|0.106718|0.061327|0.049623|0.057189|0.077574|0.205398|0.500000| |2.154092|2.492963|2.429803|2.712594|3.287673|3.459425|2.918486|3.632936|4.737073|4.041837|4.332808|4.142996|2.654576|2.299759|2.011260|1.972547|2.176313|2.555480|3.930806|7.351886|13.675945|12.629426|17.636438|8.873872|5.848869|4.287080|3.973604|4.632751|6.806744|3.036355|4.789646|3.776408|0.054285|0.059700|0.058505|0.060039|0.070632|0.111835|0.079817|0.114673|0.063502|0.051076|0.057649|0.077435|0.180790|0.303971|0.500000| |1.798837|2.011481|2.027052|2.220076|2.465688|2.441270|2.189242|2.668054|3.187632|2.996101|3.438244|3.256201|2.231309|1.931725|1.748109|1.772524|1.990277|2.275059|3.602390|3.886252|6.386726|6.970273|6.991506|8.918077|17.708900|8.938323|5.645803|4.962301|5.654436|4.137379|6.986274|4.512377|0.045948|0.048916|0.050559|0.052130|0.060292|0.071736|0.058966|0.086955|0.052067|0.044421|0.054575|0.071047|0.144318|0.224431|0.150647|0.500000| |1.466431|1.611974|1.635712|1.777566|1.931907|1.895010|1.724553|2.102801|2.445821|2.435439|2.880651|2.676953|1.956046|1.713954|1.593436|1.650282|1.859084|2.058277|3.417723|2.775022|4.575449|4.684675|4.082924|5.628039|8.893019|17.751942|8.965695|5.662167|4.963345|7.224388|13.428296|6.578283|0.038101|0.039956|0.041084|0.042768|0.049068|0.055214|0.046632|0.072857|0.045622|0.040664|0.052279|0.064306|0.099794|0.113371|0.099013|0.214943|0.500000| |1.440484|1.606971|1.629280|1.806003|2.023690|1.984114|1.754862|2.305495|2.784542|2.948109|3.382337|2.994137|2.338973|2.034325|1.896582|1.982173|2.255297|2.494649|4.079657|3.100581|5.036073|5.160317|4.101975|5.641654|4.963896|5.645922|8.873384|17.723978|8.969666|6.870594|8.650324|9.860001|0.037778|0.039519|0.039304|0.042095|0.049794|0.059467|0.047471|0.095132|0.053472|0.047990|0.063439|0.077789|0.105404|0.096335|0.109330|0.107698|0.124284|0.500000| |1.748246|1.997604|2.011287|2.272155|2.659237|2.633467|2.246400|3.116695|4.061899|4.149740|4.402193|3.877462|2.859179|2.430364|2.175276|2.206674|2.504592|2.914884|4.408572|4.948703|7.814449|8.860034|7.025412|8.910420|5.658879|4.960226|5.637493|8.941456|17.712805|4.079365|5.958570|5.265238|0.045307|0.048022|0.047262|0.050851|0.061569|0.081603|0.060523|0.135484|0.064758|0.054537|0.067767|0.090796|0.162526|0.140922|0.194891|0.124230|0.107697|0.216907|0.500000| |1.255977|1.375233|1.385795|1.505932|1.653016|1.636740|1.484502|1.825232|2.114618|2.192291|2.619654|2.383111|1.839973|1.644410|1.560407|1.630830|1.817936|1.952626|3.431354|2.325948|3.907961|3.699702|3.006770|3.869292|3.912455|4.897972|7.280399|7.067359|4.782893|9.296014|10.942550|26.082629|0.033064|0.034609|0.034499|0.036193|0.041515|0.048511|0.040549|0.067849|0.043569|0.040105|0.051638|0.059600|0.075507|0.075670|0.081545|0.090481|0.121637|0.233889|0.117485|0.500000| |1.164317|1.266413|1.283086|1.387650|1.501132|1.475821|1.350893|1.645996|1.873774|1.951091|2.376080|2.171047|1.690987|1.520355|1.458872|1.537373|1.712102|1.812199|3.269510|2.020932|3.386807|3.176268|2.531046|3.157087|3.360217|4.303939|5.735219|4.888295|3.618135|9.521835|13.962094|26.015403|0.030777|0.031975|0.032136|0.033786|0.038523|0.043200|0.036804|0.059813|0.040151|0.037618|0.049213|0.055251|0.066100|0.065551|0.067520|0.080877|0.116912|0.147542|0.089447|0.313575|0.500000| 1424.110888 -8958.509995 3487.869654 -190.642967 -4237.172420 2811.242195 -1425.930225 2.001278 408AFFFFFFFFFFC9 44C7779239F13DE3 444AD1CBAFEF2228 421B469680000001 B39348836134A5CE 4419E42495B76055