Version2.4 2021-05-06T22:41:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 12-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN(Cc1ccccc1F)C(=O)NC23CC4CC(C2)CC(C4)C3 C43466194 RHF 6-31G(d) (6D,7F) CN(Cc1ccccc1F)C(=O)NC23CC4CC(C2)CC(C4)C3 C01[X(C19H25F1N2O1)] 138 C1 395 O=C(N(Cc1ccccc1F)C)NC12CC3CC(C2)CC(C1)C3 O=C(N(Cc1ccccc1F)C)NC12CC3CC(C2)CC(C1)C3 CN(Cc1ccccc1F)C(=O)NC23CC4CC(CC(C4)C2)C3 InChIKey=QTWKKVYRABCCGP-UHFFFAOYSA-N InChI=1S/C19H25FN2O/c1-22(12-16-4-2-3-5-17(16)20)18(23)21-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3,(H,21,23) InChI=1/C19H25FN2O/c1-22(12-16-4-2-3-5-17(16)20)18(23)21-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3,(H,21,23)/f/h21H CN(Cc1ccccc1F)C(=O)NC23CC4CC(C2)CC(C4)C3 C01[X(C19H25F1N2O1)] 138 C01 395 O=C(N(Cc1ccccc1F)C)NC12CC3CC(C2)CC(C1)C3 O=C(N(C[C]1[CH][CH][CH][CH][C]1F)C)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 CN(C[C]1[CH][CH][CH][CH][C]1F)C(=O)NC23CC4CC(CC(C4)C2)C3 InChIKey=QTWKKVYRABCCGP-CSVIQDERSA-N InChI=1S/C19H25FN2O/c1-22(12-16-4-2-3-5-17(16)20)18(23)21-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3,(H,21,23)/t13-,14+,15-,19- InChI=1/C19H25FN2O/c1-22(12-16-4-2-3-5-17(16)20)18(23)21-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-12H2,1H3,(H,21,23)/t13-,14+,15-,19-/f/h21H 2006.2241598647 -1017.3046298 1-A 9778.9997 85 310 395 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.31017 -20.50124 -15.57789 -15.57045 -11.36275 -11.31927 -11.26464 -11.26291 -11.26023 -11.23999 -11.23737 -11.23416 -11.23245 -11.22864 -11.22224 -11.21973 -11.21558 -11.21510 -11.21050 -11.21007 -11.20641 -11.20232 -11.20116 -1.62511 -1.38935 -1.25030 -1.22175 -1.16140 -1.15142 -1.05076 -1.03905 -1.03560 -1.02356 -1.01635 -0.96676 -0.92616 -0.91238 -0.90783 -0.84520 -0.83184 -0.80750 -0.79839 -0.79676 -0.75058 -0.73973 -0.72168 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DUDE CN(Cc1ccccc1F)C(=O)NC23CC4CC(C2)CC(C4)C3 C43466194 RHF 6-31G(d) (6D,10F) C1 316.195092 |X|Y|Z| 89.631875 33.411075 25.076276 42.189592 20 6 7 18 2 |36.858105| |13.137832|53.358707| |7.649219|17.801490|36.858105| |5.968060|10.387841|12.548938|36.858105| |4.613496|7.956603|7.504124|13.671663|36.858105| |3.685946|5.742397|4.992236|7.871051|13.768769|36.858105| |3.497985|5.091377|4.410770|6.801312|7.938086|13.731053|36.858105| |3.978851|5.567695|4.983272|7.837854|6.877009|7.942317|13.778226|36.858105| |5.234612|7.538145|7.513940|13.790293|8.059950|6.964466|8.022518|13.809196|36.858105| |5.450735|7.123740|6.720731|8.125927|5.303010|4.675092|5.313644|8.187534|14.220134|97.533100| |7.693526|18.929879|7.857981|5.742609|5.323175|3.929069|3.335163|3.421365|4.246473|8.727494|36.858105| |5.324754|11.496189|7.044939|5.521580|5.671564|4.109274|3.339326|3.298996|3.981113|7.923573|15.724557|73.516695| |6.916682|11.224963|5.224407|4.254729|4.044402|3.249245|2.849706|2.913089|3.455834|7.340131|14.002795|14.994606|53.358707| |4.526780|6.999699|3.865497|3.334813|3.341177|2.804110|2.454175|2.446280|2.787013|5.903545|7.597211|11.823539|17.692164|36.858105| |4.016263|5.545237|3.148261|2.792178|2.753928|2.401009|2.169294|2.183592|2.444085|5.300626|5.107274|7.823387|10.765066|12.374200|36.858105| |3.040504|4.257350|2.572973|2.336611|2.353138|2.101043|1.902652|1.890638|2.072269|4.483408|3.805457|6.317917|6.853527|7.535262|12.402709|36.858105| |2.775323|3.999505|2.477188|2.210158|2.217917|1.968711|1.780054|1.772745|1.951926|4.246467|3.574641|6.165716|6.050051|6.431685|7.596771|12.402204|36.858105| |2.924758|4.449246|2.781265|2.449293|2.490266|2.171849|1.926190|1.903249|2.111729|4.533295|4.176586|7.640668|6.758529|7.554966|6.495348|7.599608|12.404538|36.858105| |3.759301|5.984236|3.551474|2.987764|2.977348|2.505657|2.202672|2.201774|2.507988|5.381639|6.114008|10.857810|10.381929|12.366169|7.620307|6.475983|7.588146|12.393013|36.858105| |2.700302|4.136234|2.650476|2.422155|2.551252|2.259350|1.975782|1.910687|2.083542|4.385191|3.879358|7.434055|6.004006|6.457776|5.388862|6.481381|7.594254|12.397827|7.594341|36.858105| |2.940400|4.418899|2.766217|2.589284|2.760750|2.464072|2.146165|2.059435|2.230261|4.644700|4.173696|7.692486|6.776990|7.560229|6.503926|7.604430|6.477252|7.588986|6.468509|12.397086|36.858105| |2.787706|3.976173|2.465952|2.310752|2.401889|2.177883|1.948750|1.896383|2.043851|4.336608|3.571525|6.191090|6.060055|6.430166|7.602141|12.404050|7.596531|6.474923|5.363340|7.594698|12.406806|36.858105| |3.792374|5.909904|3.519823|3.253632|3.477182|2.989611|2.551659|2.455012|2.714191|5.571075|6.103013|11.004512|10.444763|12.375256|7.631437|6.477330|5.363824|6.464271|7.571026|7.590545|12.393292|7.585318|36.858105| |17.521371|12.276394|5.898676|4.561418|3.704313|3.055679|2.922417|3.282917|4.131307|10.035992|6.580752|8.353799|9.119395|4.543018|4.232955|3.164704|2.916606|3.008926|3.880992|2.688072|2.876675|2.794821|3.607986|0.500000| |17.558335|12.280895|5.938542|5.384890|4.505861|3.740692|3.552493|3.930646|4.857307|10.800608|6.905333|8.764933|9.517826|4.681407|4.299743|3.209519|2.819617|2.916609|3.661233|2.749631|3.105110|2.987496|4.057455|0.299601|0.500000| |17.655370|12.546342|7.641598|6.425716|4.614857|3.779109|3.763189|4.559042|6.304638|16.577806|5.711038|7.870284|6.810352|3.615565|3.276163|2.595389|2.400916|2.522382|3.132394|2.358442|2.540278|2.415607|3.166712|0.303123|0.302558|0.500000| |5.672351|12.613578|17.695185|8.933342|7.004814|4.690048|3.980544|4.239892|5.751880|11.498529|7.648185|14.668260|6.778965|3.888209|3.078227|2.568670|2.533735|2.928456|3.758380|2.798135|2.842509|2.476982|3.580820|0.133661|0.130126|0.150632|0.500000| |7.183294|12.560919|17.624009|8.899260|5.611428|4.192173|3.976562|4.745025|7.202270|17.652738|5.891271|9.317127|5.995601|3.362688|2.855778|2.359639|2.292375|2.527989|3.168260|2.373617|2.446608|2.230729|3.011706|0.165729|0.148554|0.227317|0.303294|0.500000| |4.388319|8.035494|7.015026|8.962361|17.733473|8.910913|5.643145|4.955359|5.710260|9.605975|6.073434|12.962474|6.064467|3.759849|2.976991|2.553933|2.426167|2.795737|3.375300|2.908017|3.132352|2.635695|4.025379|0.100539|0.119006|0.115606|0.206940|0.142271|0.500000| |3.171785|4.916889|4.078278|5.620305|8.930002|17.723307|8.904633|5.647774|4.999798|8.323395|3.544575|6.776216|4.100522|2.695094|2.312715|2.062293|1.934252|2.140722|2.422151|2.273913|2.488266|2.178522|2.966464|0.074951|0.090538|0.088333|0.111015|0.096488|0.214961|0.500000| |2.964138|4.224510|3.531693|4.914891|5.643060|8.894581|17.720131|8.940739|5.684081|9.624383|2.836552|5.068482|3.395007|2.199021|1.974893|1.758051|1.644574|1.766206|1.985081|1.823770|1.981173|1.813373|2.307280|0.070537|0.084555|0.087884|0.090596|0.090538|0.124000|0.214261|0.500000| |3.533725|4.743806|4.089012|5.623990|4.956407|5.627082|8.842067|17.738523|8.970843|16.871877|2.940186|5.000636|3.507789|2.192970|1.997684|1.743694|1.636751|1.737584|1.987629|1.736797|1.865154|1.741609|2.185936|0.083402|0.097294|0.114170|0.098141|0.113440|0.107606|0.123645|0.212905|0.500000| |8.071789|10.594410|4.889563|3.987464|3.645155|3.000242|2.718563|2.844877|3.383347|7.446073|9.430698|10.886265|26.133336|9.114082|7.874501|4.842404|4.200945|4.358838|6.185330|3.785746|4.230917|4.084036|5.833084|0.244373|0.229206|0.154080|0.124044|0.120837|0.106737|0.076579|0.066472|0.071042|0.500000| |4.177768|5.494557|3.112707|2.841811|2.808546|2.482730|2.261132|2.274496|2.522353|5.452303|4.839704|7.268798|9.888766|8.815682|17.510063|8.791430|5.507059|4.853010|5.522270|4.459557|5.747157|6.926000|6.968946|0.119730|0.131739|0.094714|0.082499|0.078357|0.082941|0.066330|0.057338|0.057937|0.213246|0.500000| |4.143226|5.529655|3.124920|2.708912|2.599660|2.261698|2.074184|2.123982|2.400113|5.323168|4.836939|7.230268|9.835361|8.802089|17.484864|8.809579|6.931883|5.741475|6.953175|4.459105|4.856522|5.512559|5.522670|0.128624|0.119323|0.093814|0.084304|0.080703|0.076884|0.059879|0.052411|0.054407|0.228757|0.301915|0.500000| |2.798733|3.798738|2.323234|2.129982|2.128173|1.926232|1.770164|1.768393|1.924009|4.204889|3.254025|5.351752|5.692234|5.498119|8.855342|17.528813|8.814152|5.514682|4.859259|4.849563|5.516576|8.814369|4.859961|0.081835|0.082534|0.067323|0.063772|0.060071|0.063139|0.052462|0.045752|0.045743|0.117328|0.213412|0.213998|0.500000| |2.400333|3.439482|2.184324|1.980979|2.003432|1.804664|1.639113|1.623995|1.767555|3.843756|3.000153|5.270527|4.864928|4.818034|5.510079|8.802825|17.514799|8.786246|5.502004|6.913159|5.722805|6.930485|4.442534|0.069514|0.067908|0.058735|0.062197|0.056503|0.060633|0.049656|0.042417|0.041871|0.094479|0.123138|0.141513|0.212322|0.500000| |2.802119|3.975325|2.456794|2.160877|2.128429|1.884478|1.721573|1.735221|1.923035|4.243917|3.461454|5.841640|5.832151|5.685426|6.907248|8.791604|17.509908|8.793696|6.910635|5.506265|4.841999|5.507309|4.439246|0.083923|0.077885|0.067475|0.069485|0.064156|0.063950|0.050971|0.044126|0.044734|0.117311|0.141140|0.207529|0.212989|0.302877|0.500000| |2.644958|4.032550|2.596164|2.278636|2.306450|2.020592|1.801884|1.784959|1.977184|4.272166|3.661310|6.832923|5.591043|5.503540|4.864835|5.516599|8.823724|17.529202|8.845301|8.820290|5.511953|4.852151|4.849109|0.075965|0.072057|0.064485|0.076967|0.066462|0.071635|0.055374|0.046050|0.045471|0.102564|0.106897|0.128371|0.123417|0.212345|0.212919|0.500000| |3.863890|5.974077|3.523904|2.889310|2.787975|2.350105|2.104213|2.141532|2.461980|5.407824|5.681896|9.455766|9.559604|8.827478|6.977199|5.746058|6.935055|8.786482|17.502661|5.505085|4.846381|4.453534|5.507095|0.116139|0.101600|0.089477|0.102483|0.090028|0.085656|0.062359|0.052674|0.054157|0.176595|0.142257|0.210158|0.128678|0.141432|0.207953|0.212567|0.500000| |3.721852|6.299341|3.889248|3.228326|3.259107|2.692307|2.327126|2.310283|2.647337|5.608099|6.625429|13.537085|9.408222|8.829037|5.531011|4.845291|5.506869|8.782436|17.604334|6.900317|5.703711|4.438726|6.890791|0.103663|0.098519|0.087461|0.119774|0.094630|0.105560|0.072412|0.057890|0.057402|0.150610|0.123584|0.142153|0.106856|0.123001|0.141391|0.213143|0.302548|0.500000| |2.350086|3.526713|2.302704|2.132212|2.243812|2.024980|1.790928|1.729928|1.865243|3.947402|3.176874|6.015524|4.839410|4.827507|4.453520|5.718095|6.913657|8.792889|5.506468|17.509770|8.791959|6.915806|5.504872|0.065302|0.066589|0.057902|0.067200|0.058094|0.070033|0.056967|0.046386|0.044048|0.087911|0.106046|0.106057|0.127603|0.207097|0.141264|0.212687|0.123046|0.141091|0.500000| |2.675752|4.217928|2.771951|2.538278|2.717117|2.390911|2.061543|1.976664|2.156085|4.492538|3.981991|8.112931|5.769170|5.725556|4.464108|4.848649|5.509182|8.799211|6.930460|17.524428|8.798187|5.509328|6.926920|0.072936|0.074750|0.065468|0.083164|0.068324|0.087832|0.067336|0.052721|0.049595|0.099220|0.106304|0.106266|0.106710|0.141230|0.123130|0.212872|0.141248|0.207006|0.302693|0.500000| |2.664970|3.994569|2.575660|2.479930|2.705574|2.468670|2.139753|2.020275|2.151026|4.434925|3.658540|6.897928|5.609494|5.507576|4.870721|5.518805|4.852751|5.512368|4.852234|8.821524|17.529234|8.825494|8.851282|0.071379|0.078582|0.065154|0.073601|0.063276|0.085368|0.070614|0.055398|0.050851|0.098916|0.128513|0.106969|0.123441|0.127920|0.106682|0.123417|0.106784|0.127687|0.212661|0.212921|0.500000| |2.824003|3.936169|2.438025|2.329494|2.429594|2.232066|2.008869|1.948773|2.081264|4.401688|3.456494|5.878568|5.847339|5.683451|6.914142|8.793318|5.507548|4.840396|4.438300|5.506568|8.794748|17.511972|6.908167|0.077791|0.086279|0.068203|0.066939|0.061238|0.073145|0.062111|0.052144|0.049821|0.111818|0.207359|0.141288|0.213015|0.141547|0.123088|0.106666|0.106030|0.105686|0.141308|0.123132|0.212992|0.500000| |2.408436|3.424502|2.176583|2.053511|2.137955|1.964106|1.769931|1.718829|1.835931|3.911177|2.998428|5.286971|4.870328|4.817682|5.511873|8.802470|6.931026|5.723494|4.443304|6.915933|8.785581|17.514278|5.500546|0.067314|0.070922|0.059016|0.061090|0.055282|0.064832|0.054946|0.046147|0.044146|0.092707|0.141373|0.123252|0.212269|0.208259|0.141542|0.127963|0.106067|0.105748|0.207261|0.141272|0.212278|0.302831|0.500000| |3.753356|6.207932|3.845257|3.579316|3.970912|3.341651|2.762744|2.615672|2.898910|5.827030|6.606445|13.819038|9.450768|8.829680|5.535251|4.846689|4.439360|5.701068|6.889015|6.900223|8.789867|5.508278|17.616833|0.096701|0.108644|0.088425|0.112288|0.089144|0.134521|0.093054|0.068824|0.063822|0.143697|0.142408|0.123529|0.106881|0.105744|0.105702|0.127601|0.140988|0.205646|0.141107|0.206954|0.213499|0.141425|0.123036|0.500000| |3.927727|5.852765|3.472876|3.336171|3.594871|3.156669|2.707640|2.588153|2.824348|5.749557|5.670740|9.626003|9.654006|8.844111|6.998350|5.750227|4.455610|4.845621|5.510423|5.502774|8.780563|6.931267|17.517264|0.101511|0.122888|0.091302|0.094905|0.082552|0.112674|0.087105|0.068211|0.063999|0.159779|0.211084|0.142453|0.128751|0.106073|0.106100|0.106760|0.123570|0.141088|0.122999|0.141176|0.212420|0.207768|0.141342|0.302674|0.500000| 1016.301302 -6392.835537 2492.566317 -139.561038 -3023.528955 2006.224304 -1017.304651 2.000987 BD707FFFFFFFFFDA 433132EDD59F97FB 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