Version2.4 2021-05-26T00:52:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 20-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1C(=O)Nc2cc(c(nc2)N3CCN(CC3)c4ccc(cc4)F)C(=O)[O-])F C35511054 RHF 6-31G(d) (6D,7F) c1cc(ccc1C(=O)Nc2cc(c(nc2)N3CCN(CC3)c4ccc(cc4)F)C(=O)[O-])F C01[X(C23H19F2N4O3)] 147 C1 518 Fc1ccc(cc1)N1CCN(CC1)c1ncc(cc1C(=O)[O-])NC(=O)c1ccc(cc1)F Fc1ccc(cc1)N1CCN(CC1)c1ncc(cc1C(=O)[O-])NC(=O)c1ccc(cc1)F [O-]C(=O)c1cc(NC(=O)c2ccc(F)cc2)cnc1N3CCN(CC3)c4ccc(F)cc4 InChIKey=XWUUBPMNBWBSSF-UHFFFAOYSA-M InChI=1S/C23H20F2N4O3/c24-16-3-1-15(2-4-16)22(30)27-18-13-20(23(31)32)21(26-14-18)29-11-9-28(10-12-29)19-7-5-17(25)6-8-19/h1-8,13-14H,9-12H2,(H,27,30)(H,31,32)/p-1 InChI=1/C23H20F2N4O3/c24-16-3-1-15(2-4-16)22(30)27-18-13-20(23(31)32)21(26-14-18)29-11-9-28(10-12-29)19-7-5-17(25)6-8-19/h1-8,13-14H,9-12H2,(H,27,30)(H,31,32)/p-1/fC23H19F2N4O3/h27H/q-1 c1cc(ccc1C(=O)Nc2cc(c(nc2)N3CCN(CC3)c4ccc(cc4)F)C(=O)[O-])F C01[X(C23H19F2N4O3)] 147 C01 518 Fc1ccc(cc1)N1CCN(CC1)c1ncc(cc1C(=O)[O-])NC(=O)c1ccc(cc1)F F[C]1[CH][CH][C]([CH][CH]1)[N@@]1CC[N@](CC1)[C]1[N][CH][C]([CH][C]1[C]([O])[O])NC(=O)[C]1[CH][CH][C]([CH][CH]1)F [O][C]([O])[C]1[CH][C]([CH][N][C]1N2CCN(CC2)[C]3[CH][CH][C](F)[CH][CH]3)NC(=O)[C]4[CH][CH][C](F)[CH][CH]4 InChIKey=ZXKVWFCHCGZKNT-UHFFFAOYSA-N InChI=1S/C23H19F2N4O3/c24-16-3-1-15(2-4-16)22(30)27-18-13-20(23(31)32)21(26-14-18)29-11-9-28(10-12-29)19-7-5-17(25)6-8-19/h1-8,13-14H,9-12H2,(H,27,30) InChI=1/C23H19F2N4O3/c24-16-3-1-15(2-4-16)22(30)27-18-13-20(23(31)32)21(26-14-18)29-11-9-28(10-12-29)19-7-5-17(25)6-8-19/h1-8,13-14H,9-12H2,(H,27,30)/f/h27H 2877.2140031445 -1523.3422338 1-A 28419.6519 114 404 518 |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| -26.26308 -26.23371 -20.45107 -20.31826 -20.31687 -15.52002 -15.46734 -15.44226 -15.43760 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1764.09 1780.04 1788.08 1805.57 1841.34 1844.39 1854.07 1867.57 1908.81 1928.56 1960.59 1971.62 1979.57 1987.00 1992.44 2011.42 2058.55 2064.08 2078.00 2084.16 2131.33 2158.80 2166.99 2173.03 2208.76 2237.99 2250.28 2251.01 2265.83 2283.74 2305.34 2341.11 2367.56 2374.52 2391.37 2432.94 2437.47 2487.52 2560.58 2570.95 2572.92 2599.39 2616.36 2623.81 2764.49 2769.55 4474.88 4528.07 4549.93 4625.18 4657.03 4715.14 4753.47 4861.02 4862.85 4866.79 4877.80 4882.85 4886.82 4892.93 4895.30 4906.06 4917.92 4951.63 5606.09 0.421362 0.446200 0.447145 0.361549 -1522.920871 -1522.896033 -1522.895089 -1522.980684 2.870870D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE c1cc(ccc1C(=O)Nc2cc(c(nc2)N3CCN(CC3)c4ccc(cc4)F)C(=O)[O-])F C35511054 RHF 6-31G(d) (6D,10F) C1 437.142522 |X|Y|Z| 162.329511 21.106589 40.289454 51.681563 26 6 7 22 4 |36.858105| |13.748012|36.858105| |8.025060|13.840930|36.858105| |6.867984|7.895565|13.811644|36.858105| |7.954802|6.868811|8.027314|13.785849|36.858105| |13.707983|7.890725|6.911934|7.894538|13.692547|36.858105| |7.453258|4.985163|4.469534|5.058753|7.691007|12.634861|36.858105| |5.313808|4.022036|3.856283|4.570664|6.802677|8.097794|15.815099|73.516695| |6.534238|4.449040|3.790904|3.978337|5.263568|7.898279|14.155587|14.976708|53.358707| |4.431926|3.358414|2.955753|3.092476|3.868010|5.018698|7.622984|11.543837|18.248783|36.858105| |3.848285|3.039814|2.640448|2.671498|3.172302|3.993323|5.157613|7.883255|10.806789|13.685283|36.858105| |3.016379|2.494823|2.219486|2.252221|2.614123|3.127561|3.882198|6.367062|7.033134|7.852200|13.862572|36.858105| |2.725454|2.278451|2.075056|2.148212|2.510054|2.921799|3.702957|6.472693|6.238356|6.960043|8.061557|13.414073|36.858105| |2.904936|2.399591|2.212276|2.340551|2.800791|3.245055|4.331903|7.996747|7.025993|8.080702|7.039335|7.963070|14.437384|53.358707| |3.580957|2.846947|2.606630|2.795851|3.478659|4.178204|6.192896|11.474133|10.422073|13.866191|8.072340|6.904553|8.249677|19.542096|36.858105| |2.272517|1.952979|1.801130|1.860054|2.129440|2.410076|2.928575|5.213515|4.669243|4.609535|5.183332|7.696421|13.614642|11.270158|5.371547|53.358707| |2.074880|1.803505|1.692507|1.770218|2.023966|2.236377|2.704773|4.984901|4.118121|3.881401|3.986097|5.081960|7.834726|9.762926|4.800218|17.946148|36.858105| |1.795820|1.589552|1.500037|1.559162|1.751810|1.909348|2.237170|4.086156|3.361077|3.017901|3.168964|3.945634|5.147457|6.256356|3.493946|10.711687|12.499618|36.858105| |1.704768|1.517916|1.424673|1.465691|1.631641|1.784484|2.061279|3.723978|3.101749|2.744604|2.944904|3.672456|4.508381|5.310031|3.070713|9.147058|7.777243|13.116915|53.358707| |1.815630|1.608778|1.491729|1.519441|1.690182|1.875275|2.163280|3.830063|3.331276|2.982938|3.357534|4.397043|5.141177|5.546310|3.220679|10.689540|6.698616|7.912673|17.661439|36.858105| |2.103641|1.830187|1.679584|1.712026|1.929855|2.180785|2.575629|4.538991|4.059758|3.803590|4.372812|6.155629|7.800602|7.572392|4.155355|17.861731|7.976049|6.720959|10.589288|12.565079|36.858105| |1.515221|1.366016|1.289650|1.323679|1.457935|1.577487|1.790299|3.232683|2.658144|2.285683|2.435438|2.925931|3.396110|4.135294|2.508455|6.156919|5.085665|7.806820|18.414374|7.825365|5.104070|36.858105| |1.428632|1.295947|1.222514|1.248141|1.365399|1.475334|1.656883|2.983559|2.445852|2.071785|2.205345|2.599278|2.929669|3.605262|2.241855|5.044567|3.956711|5.147116|10.731361|6.254328|4.404054|13.613012|36.858105| |1.295433|1.185453|1.123650|1.145759|1.244169|1.333957|1.481149|2.666427|2.167300|1.805064|1.909399|2.201903|2.427828|3.038208|1.934526|4.007587|3.130947|3.931080|7.019092|4.393763|3.353746|7.851468|13.809739|36.858105| |1.241367|1.139633|1.085435|1.109838|1.203052|1.282273|1.419722|2.560149|2.069297|1.714719|1.805276|2.067172|2.273536|2.868967|1.838123|3.714843|2.949521|3.775410|6.188534|3.808265|2.969262|6.845398|8.011880|13.803170|36.858105| |1.292439|1.182622|1.128171|1.158383|1.260765|1.342897|1.495218|2.702192|2.183985|1.821641|1.915562|2.208060|2.457048|3.098431|1.967160|4.069366|3.314637|4.486425|6.943348|4.059531|3.136812|7.856649|6.899916|7.945258|13.896318|36.858105| |1.425921|1.293346|1.229214|1.265276|1.388285|1.488632|1.678022|3.035831|2.472531|2.099530|2.218429|2.614644|2.986839|3.711431|2.295393|5.181303|4.353626|6.641255|10.504510|5.413258|3.956384|13.690203|7.983684|6.885623|7.998180|13.704595|36.858105| |1.141951|1.055366|1.008546|1.029710|1.109574|1.176301|1.291043|2.326517|1.869777|1.530525|1.604130|1.808732|1.960908|2.499773|1.628355|3.118020|2.447978|2.998106|4.689791|3.022091|2.463777|4.621457|5.295386|8.124089|14.224981|8.134210|5.283229|97.533100| |2.649548|2.264032|2.011684|2.003494|2.256696|2.649294|3.083130|5.024421|5.324488|5.003924|7.657447|12.167602|7.068652|6.684525|4.414561|8.194294|4.170526|3.618074|4.828527|4.510119|5.722528|2.919205|2.626223|2.243837|2.106180|2.235974|2.620013|4.158739|36.858105| |2.835127|2.431059|2.123511|2.076724|2.313253|2.745257|3.097340|4.906430|5.395993|4.708682|7.170606|8.120459|5.151419|5.478653|3.903355|5.955653|3.309225|2.932709|3.946393|3.551473|4.274852|2.474089|2.277924|1.989161|1.874956|1.970027|2.254256|3.760398|15.477420|73.516695| |2.270121|1.978329|1.786494|1.788285|1.995489|2.287334|2.631379|4.401498|4.346435|3.976039|5.328791|7.969010|6.304954|5.996895|3.775329|8.872307|4.478215|4.134046|5.673874|5.667561|6.636745|3.410582|3.018749|2.546992|2.387274|2.551734|3.035621|4.653150|15.518992|15.244534|73.516695| |5.310637|8.169058|14.311196|8.162839|5.313326|4.660865|3.405988|5.425895|4.095759|2.457685|2.250732|1.936550|1.817220|2.609172|2.205491|2.182404|1.514269|1.358867|1.766092|1.355704|1.509024|1.184659|1.128389|1.043625|1.010173|1.046962|1.133373|2.122372|1.788530|3.361117|2.856584|97.533100| |17.728221|8.985350|5.700724|4.950872|5.643065|8.875923|6.818506|8.646149|9.673124|4.876716|4.410576|3.366115|2.948573|4.184393|3.762935|3.310898|2.176642|1.878135|2.446251|1.940786|2.273061|1.589329|1.501335|1.355381|1.292284|1.342311|1.485194|2.667112|2.970059|5.770019|4.437776|9.637052|0.500000| |8.851089|17.743905|8.961304|5.640941|4.952270|5.611587|4.049463|5.957562|5.219060|3.026027|2.840648|2.365668|2.140635|3.014624|2.571118|2.523323|1.703455|1.514913|1.986211|1.555275|1.759755|1.319417|1.258356|1.154375|1.108288|1.145750|1.248331|2.314897|2.196523|4.250013|3.421011|16.707010|0.215007|0.500000| |4.951507|5.643216|8.956799|17.740275|8.857857|5.611177|4.116870|6.994774|4.528247|2.699012|2.356236|2.028770|1.958512|2.904486|2.504725|2.339906|1.654459|1.469118|1.878091|1.420010|1.584803|1.253959|1.183745|1.091720|1.061102|1.107566|1.204639|2.222675|1.818444|3.328495|2.919680|16.713786|0.107528|0.124593|0.500000| |5.668153|4.953335|5.681823|8.919103|17.758801|8.964636|7.250241|13.574556|6.671935|3.796188|3.058319|2.567828|2.528701|3.922310|3.585370|2.934821|2.083989|1.797831|2.257737|1.698952|1.933872|1.481744|1.381860|1.259205|1.221267|1.284381|1.416051|2.532796|2.194112|3.929769|3.484875|9.602412|0.124317|0.107572|0.212458|0.500000| |7.465794|4.952975|4.009252|4.005911|5.034358|7.645232|9.510387|10.893063|26.105261|9.366136|7.683387|4.946771|4.127988|5.907379|5.757198|4.318240|2.762570|2.309937|2.936184|2.345142|2.820013|1.866076|1.725753|1.537270|1.469454|1.546826|1.741317|2.998581|3.998201|7.598571|5.706556|7.151763|0.248153|0.120429|0.092008|0.124081|0.500000| |4.103088|3.252240|2.754869|2.713700|3.153905|4.015472|4.807267|7.060277|9.895274|8.836978|17.729336|9.142742|5.720763|6.859139|5.686764|5.703681|3.315847|2.765295|3.570242|3.010157|3.756275|2.221591|2.038340|1.786580|1.692915|1.785175|2.039607|3.413039|7.439544|15.339406|8.976655|5.296964|0.135919|0.085927|0.066003|0.082314|0.233040|0.500000| |3.564429|2.857445|2.680711|2.957125|3.759370|4.360837|6.638149|14.484550|9.334350|8.903090|5.684733|4.976493|5.859875|12.678643|17.798505|5.968246|4.253443|3.188157|3.803865|2.842549|3.522145|2.328482|2.094926|1.827076|1.745152|1.865080|2.154259|3.501964|3.538159|5.711411|5.561470|5.082773|0.100210|0.070673|0.074152|0.111846|0.141815|0.123939|0.500000| |2.057179|1.789858|1.684335|1.766481|2.021391|2.225111|2.694589|5.052840|4.019296|3.725795|3.689735|4.470956|6.610783|9.287367|4.714229|12.265116|17.463755|8.857034|9.447315|5.815594|7.083610|4.772224|3.921669|3.103533|2.869008|3.137123|3.992706|5.393869|3.647177|5.319998|6.754818|3.391295|0.059776|0.046899|0.045936|0.058023|0.074114|0.085735|0.120525|0.500000| |2.140530|1.855938|1.754889|1.855268|2.138184|2.345243|2.867353|5.357076|4.325438|4.075253|4.023547|4.895325|7.369572|10.510891|5.228944|12.511927|17.638921|8.924609|7.691334|4.999108|5.731978|4.184673|3.326096|2.747840|2.661527|3.024732|3.857971|5.071184|3.918296|5.646908|7.238278|3.519503|0.061687|0.048309|0.048273|0.061835|0.079727|0.092360|0.131484|0.302483|0.500000| |1.690282|1.506249|1.434055|1.498730|1.679011|1.807291|2.104503|3.895083|3.097359|2.720631|2.776803|3.308514|4.205223|5.483992|3.175040|7.731239|8.902989|17.550398|12.507100|5.701827|5.013743|7.268069|4.946540|3.939165|3.901256|4.744846|6.910353|6.996075|3.020285|4.494560|5.957475|2.933688|0.048662|0.039806|0.039483|0.048210|0.058930|0.067937|0.083169|0.217979|0.213878|0.500000| |1.779575|1.579633|1.491259|1.547433|1.733253|1.886626|2.195851|3.969691|3.320705|2.964335|3.167259|3.957734|4.918044|5.826594|3.346043|9.632434|8.921742|17.450717|12.250868|7.001121|5.828710|6.723653|4.543325|3.651992|3.650991|4.489752|6.593070|6.613666|3.762238|5.400302|7.855011|3.044688|0.051659|0.041875|0.040527|0.049313|0.064078|0.077666|0.084223|0.174281|0.219902|0.300050|0.500000| |1.718867|1.534608|1.421539|1.439241|1.588247|1.758143|2.001121|3.531676|3.057325|2.676768|3.001952|3.785165|4.199797|4.701806|2.838030|7.719547|5.003434|5.706796|12.409480|17.597165|8.923373|7.302386|7.095065|4.869399|3.966387|3.975396|4.963333|7.103448|3.993417|5.837716|8.689155|2.922737|0.051153|0.041474|0.037417|0.044151|0.060247|0.076447|0.070496|0.130660|0.109702|0.127683|0.142531|0.500000| |1.800562|1.600083|1.482758|1.506251|1.669927|1.851944|2.121887|3.720069|3.291049|2.930227|3.371324|4.454622|4.917459|5.210225|3.090604|9.635318|5.827170|7.022176|12.223917|17.523057|8.961477|6.747392|5.319432|4.045506|3.684175|4.038319|5.330402|6.669503|4.909150|6.777867|12.008294|3.037560|0.053481|0.043065|0.039108|0.046505|0.065138|0.085306|0.075386|0.133546|0.130628|0.142697|0.205652|0.300675|0.500000| |2.195843|1.906916|1.730004|1.744082|1.957565|2.237720|2.617636|4.508829|4.210408|3.923806|4.801879|7.003661|7.329471|6.894024|4.027637|12.496999|5.743675|5.020609|7.707778|9.004655|17.758229|4.207337|3.808662|3.020526|2.688365|2.800516|3.404086|5.121881|7.350952|9.390683|15.398632|3.496667|0.066879|0.051301|0.044597|0.053853|0.082897|0.117648|0.093421|0.144167|0.128124|0.110032|0.130871|0.215286|0.221360|0.500000| |2.085816|1.816452|1.670608|1.706021|1.923757|2.167823|2.562025|4.574678|3.962878|3.655663|4.005495|5.192486|6.614952|7.308413|4.083590|12.357063|7.191414|5.894837|9.536809|8.890110|17.399832|4.811923|4.396875|3.339805|2.894509|2.986068|3.679523|5.438133|4.610462|6.554330|8.792802|3.378165|0.062455|0.048469|0.043920|0.053669|0.075596|0.095797|0.098619|0.213111|0.145426|0.132255|0.134506|0.217179|0.174637|0.298523|0.500000| |1.475149|1.335277|1.254313|1.276833|1.397671|1.517717|1.706105|3.066183|2.524056|2.141471|2.285477|2.695386|3.028687|3.713325|2.310516|5.175368|3.932283|4.741985|9.925466|6.520006|4.784578|8.917809|17.737890|8.966261|5.685280|4.967994|5.670721|9.599600|2.715069|4.193900|5.492976|2.601633|0.043261|0.036073|0.033544|0.039165|0.049438|0.058655|0.059769|0.111566|0.090423|0.123372|0.113880|0.229766|0.144397|0.115423|0.139445|0.500000| |1.241456|1.140772|1.081327|1.099275|1.188615|1.272693|1.404134|2.523842|2.046958|1.689961|1.784430|2.034478|2.214354|2.788034|1.798100|3.572379|2.743756|3.285961|5.687035|3.769199|3.008740|5.596090|8.884945|17.729119|8.951538|5.662619|4.959615|16.641443|2.079487|3.320475|4.146140|2.266898|0.036096|0.030953|0.029122|0.033338|0.040443|0.046697|0.047346|0.076608|0.067478|0.091173|0.085025|0.118958|0.096481|0.076867|0.084670|0.214587|0.500000| |1.237209|1.136676|1.088770|1.119451|1.214795|1.286865|1.425900|2.578581|2.072763|1.714919|1.794388|2.044502|2.255150|2.872496|1.845632|3.652804|2.970572|3.893129|5.619060|3.411486|2.744263|5.602320|4.966935|5.659322|8.983844|17.728607|8.857846|16.641157|2.070362|3.273946|4.162312|2.279471|0.035548|0.030584|0.029827|0.034435|0.040862|0.046668|0.048896|0.077773|0.077497|0.115912|0.111790|0.091743|0.096399|0.069018|0.072375|0.107796|0.124759|0.500000| |1.467126|1.328056|1.265175|1.307622|1.439257|1.540454|1.743378|3.160157|2.570657|2.190686|2.306189|2.719306|3.131551|3.910165|2.409128|5.419940|4.680008|7.426501|9.520464|5.061557|3.887240|8.893789|5.656239|4.962612|5.696387|8.976621|17.764206|9.609277|2.699827|4.108871|5.547815|2.619310|0.042307|0.035483|0.034603|0.040924|0.050190|0.058623|0.062823|0.114444|0.119647|0.220903|0.230747|0.122141|0.144820|0.092968|0.098298|0.124239|0.107708|0.215565|0.500000| 1521.370185 -9352.637084 3628.939828 -198.229428 -4400.556499 2877.214210 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