Version2.2 2021-02-27T22:41:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 23-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN(C)c1c(cc(cc1F)NC(=O)C(=O)N2CCC[C@@H](C2)C(=O)NC3CC3)F C51839472 RHF 6-31G(d) (6D,7F) CN(C)c1c(cc(cc1F)NC(=O)C(=O)N2CCC[C@@H](C2)C(=O)NC3CC3)F C01[X(C19H24F2N4O3)] 150 C1 468 O=C(N1CCC[C@@H](C1)C(=O)NC1CC1)C(=O)Nc1cc(F)c(c(c1)F)N(C)C O=C(N1CCC[C@@H](C1)C(=O)NC1CC1)C(=O)Nc1cc(F)c(c(c1)F)N(C)C CN(C)c1c(F)cc(NC(=O)C(=O)N2CCC[C@@H](C2)C(=O)NC3CC3)cc1F InChIKey=UNQKVNDVEMFTBT-NSHDSACASA-N InChI=1S/C19H24F2N4O3/c1-24(2)16-14(20)8-13(9-15(16)21)23-18(27)19(28)25-7-3-4-11(10-25)17(26)22-12-5-6-12/h8-9,11-12H,3-7,10H2,1-2H3,(H,22,26)(H,23,27)/t11-/m0/s1 InChI=1/C19H24F2N4O3/c1-24(2)16-14(20)8-13(9-15(16)21)23-18(27)19(28)25-7-3-4-11(10-25)17(26)22-12-5-6-12/h8-9,11-12H,3-7,10H2,1-2H3,(H,22,26)(H,23,27)/t11-/m0/s1/f/h22-23H CN(C)c1c(cc(cc1F)NC(=O)C(=O)N2CCC[C@@H](C2)C(=O)NC3CC3)F C01[X(C19H24F2N4O3)] 150 C01 468 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138.829862 51.839241 20 6 7 17 3 |36.858105| |13.127591|53.358707| |7.828216|17.868789|36.858105| |7.878501|18.327680|7.877823|36.858105| |5.538727|10.644402|5.534995|13.726500|36.858105| |4.111477|6.974871|4.109625|7.828119|13.841533|36.858105| |3.783734|6.118126|3.782573|6.746470|7.972422|13.696336|36.858105| |4.312812|6.895428|4.312721|7.772040|6.912171|7.923646|13.715736|36.858105| |6.073310|10.451719|6.075143|13.739937|8.158912|6.990941|8.033170|13.821017|36.858105| |6.128588|9.225446|6.133566|8.193942|5.363353|4.699942|5.333321|8.240084|14.340733|97.533100| |2.974223|4.600658|2.975701|4.511525|5.228286|8.014818|13.598537|7.750443|5.169610|8.989314|53.358707| |2.616347|3.920553|2.608627|3.655859|3.923398|5.185918|7.686149|6.320248|4.345464|8.211089|19.223219|36.858105| |2.642339|3.894731|2.624279|3.580719|3.611684|4.435906|6.490361|6.568502|4.489788|8.934805|11.411419|15.913999|73.516695| 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|1.366081|1.952496|1.367468|1.605360|1.689281|1.918120|2.104413|1.962174|1.718682|3.626737|3.379458|2.840924|4.804944|3.592654|6.210070|6.084061|4.096593|4.332376|6.305358|8.015431|0.163156|6.562693|15.861650|73.516695| |1.390360|1.957761|1.353092|1.607294|1.688305|1.910901|2.093242|1.957932|1.719928|3.634881|3.335800|2.795538|4.765628|3.467641|6.181615|5.469174|3.553822|3.987238|5.519237|7.809149|0.211603|5.385756|14.068589|15.072887|53.358707| |1.264004|1.774566|1.232139|1.441105|1.511818|1.689848|1.821225|1.711148|1.526833|3.243978|2.843489|2.321828|3.970404|2.785796|5.032854|4.261318|2.849872|3.130756|4.085804|5.022514|0.134639|3.979637|7.805989|12.162819|18.129076|36.858105| |1.229921|1.717186|1.186906|1.387237|1.460259|1.623231|1.726384|1.617278|1.456264|3.090238|2.665311|2.131532|3.625392|2.512376|4.654008|3.684220|2.437690|2.620887|3.206707|3.886105|0.110207|3.297074|5.146996|8.198534|10.355136|12.732735|36.858105| |1.224136|1.724223|1.197313|1.396017|1.477348|1.650269|1.751415|1.628409|1.462280|3.089459|2.725461|2.175694|3.659552|2.612609|4.857177|3.890144|2.556505|2.681401|3.328064|4.095361|0.109004|3.614938|5.849131|10.312055|10.297079|12.779988|12.717535|36.858105| |5.132287|9.423792|5.127853|8.162569|14.425920|8.256698|5.322489|4.673498|5.361755|9.210571|5.536210|3.188806|5.204077|2.730386|5.006651|3.154807|2.154023|1.911172|1.739705|1.832380|0.052498|2.047550|1.642039|2.786986|2.133510|1.419478|1.382610|1.400871|97.533100| |17.568822|12.503028|7.178339|5.737107|4.502186|3.454514|3.155705|3.487548|4.586062|10.592058|3.496496|2.285904|4.089469|1.960213|3.443553|2.395256|1.719933|1.603196|1.451088|1.477150|0.042598|1.571959|1.333507|2.258245|1.756904|1.181691|1.153514|1.148586|10.138587|0.500000| |17.594572|12.463322|5.675684|7.307743|5.749583|4.334455|3.915068|4.300597|5.695557|12.023147|4.206806|2.695427|4.785021|2.271207|4.016865|2.717694|1.921009|1.787247|1.611605|1.658058|0.048352|1.768296|1.483049|2.487318|1.959514|1.307032|1.278291|1.267068|12.164427|0.301904|0.500000| |17.489238|12.159965|6.863965|6.725273|4.697396|3.738455|3.654892|4.392170|6.210350|16.428052|3.960249|2.627135|4.837041|2.185405|3.764535|2.666788|1.936387|1.811209|1.611701|1.625792|0.047133|1.721355|1.447844|2.435719|1.901663|1.267736|1.229384|1.219881|9.358330|0.300327|0.299984|0.500000| |6.864472|12.159670|17.489321|6.723786|4.694369|3.736516|3.653302|4.391436|6.211386|16.446108|3.961926|2.618299|4.798091|2.178245|3.698761|2.692456|1.992822|1.818470|1.607144|1.602388|0.045493|1.726439|1.428292|2.438334|1.845192|1.232451|1.182310|1.190712|9.351841|0.171166|0.140342|0.197637|0.500000| |5.675581|12.463455|17.594173|7.307349|5.742597|4.330932|3.913143|4.300861|5.698815|12.037343|4.210895|2.681247|4.727946|2.259195|3.896123|2.760601|2.008724|1.798349|1.604772|1.620307|0.045700|1.777107|1.451068|2.491915|1.866640|1.248805|1.199432|1.217723|12.144028|0.146352|0.127580|0.140342|0.299980|0.500000| |7.177578|12.503413|17.568844|5.736991|4.500494|3.453588|3.155104|3.487484|4.586748|10.596285|3.497849|2.280816|4.068412|1.955689|3.398178|2.412084|1.755187|1.607790|1.448151|1.461325|0.041495|1.575532|1.319746|2.260227|1.716464|1.155771|1.118127|1.126552|10.132929|0.219458|0.146354|0.171116|0.300336|0.301912|0.500000| |3.483295|5.696270|3.482033|5.623049|9.002723|17.737757|8.829006|5.621749|5.015257|8.360504|9.948951|4.822002|7.059405|4.096731|7.863934|4.377955|2.823651|2.406778|2.182837|2.368355|0.067957|2.765972|2.076658|3.494504|2.659865|1.733764|1.674229|1.712333|17.018660|0.084336|0.102999|0.087714|0.087677|0.102929|0.084318|0.500000| |3.717880|5.634724|3.715898|5.603904|4.982817|5.623776|8.828503|17.839603|8.981242|16.943153|9.439284|6.818657|14.917691|4.392017|6.729639|5.100794|3.800831|3.304084|2.680921|2.662923|0.077230|2.926250|2.204417|3.643924|2.782492|1.773454|1.660933|1.667587|8.333275|0.085665|0.102247|0.109272|0.109186|0.102166|0.085633|0.123136|0.500000| |2.758617|4.249007|2.749467|4.036208|4.919012|7.617832|9.282773|5.734849|4.306875|7.655479|26.000876|9.632309|10.948486|8.077967|15.911068|7.111670|4.152075|3.325156|2.953716|3.308417|0.095279|4.124739|2.751211|4.538961|3.428390|2.153989|2.033697|2.095124|9.132060|0.067226|0.080415|0.073779|0.073523|0.079920|0.067058|0.230555|0.142053|0.500000| |1.775779|2.612658|1.854581|2.220964|2.296107|2.672387|3.168923|3.017803|2.498982|5.244873|5.306192|5.021154|8.929458|5.984017|8.116450|12.564984|17.527843|8.847011|6.864365|5.826340|0.134327|7.218565|4.342289|7.594501|4.619716|2.791981|2.367337|2.540120|4.575635|0.044993|0.049546|0.050029|0.052560|0.053523|0.046620|0.072993|0.091904|0.102871|0.500000| |2.077789|3.063528|2.153997|2.668014|2.709055|3.191271|4.049353|3.992161|3.136810|6.563184|6.877007|7.424714|15.482969|7.144155|8.760276|12.360558|17.763577|8.827893|5.509133|4.876242|0.127913|5.658184|3.576312|5.919877|4.089722|2.475702|2.169835|2.249440|5.221889|0.051800|0.057900|0.059169|0.061696|0.061699|0.053299|0.084015|0.129029|0.122661|0.302299|0.500000| |1.701867|2.433529|1.725497|2.033090|2.034650|2.291297|2.719381|2.749060|2.325647|5.080549|4.286120|4.031476|8.147905|4.278900|6.120593|7.671101|8.880906|17.543222|8.829051|5.486230|0.138721|4.905932|4.096884|6.724797|4.649583|2.802286|2.364280|2.417213|4.054694|0.043174|0.047541|0.048881|0.049679|0.048698|0.043667|0.061250|0.086874|0.081003|0.214216|0.212443|0.500000| |1.861083|2.639609|1.829510|2.238176|2.256238|2.585569|3.133989|3.130669|2.581414|5.549946|5.088948|5.073297|10.502701|5.448331|7.558378|9.513846|8.918424|17.540843|8.792391|6.680811|0.196126|5.672146|4.466141|6.752314|5.261876|3.028117|2.598275|2.584802|4.449310|0.046756|0.052740|0.053424|0.052361|0.051186|0.046110|0.068969|0.099712|0.095320|0.174210|0.215873|0.302508|0.500000| |1.495967|2.143205|1.513456|1.775998|1.827414|2.072070|2.363439|2.276200|1.959202|4.193884|3.798019|3.397135|6.121848|4.103347|6.305096|7.799283|6.754200|8.834477|17.549989|8.886089|0.174317|6.781677|7.169635|12.503166|6.820824|3.955257|3.066060|3.300148|3.729486|0.038337|0.042139|0.042255|0.042816|0.043016|0.038714|0.057269|0.068462|0.075918|0.200401|0.139331|0.216230|0.173184|0.500000| |1.508317|2.128294|1.489719|1.758184|1.793219|2.018443|2.310410|2.257873|1.950196|4.212639|3.662153|3.289243|6.111059|3.829537|5.965033|6.741348|5.504688|8.813484|17.536998|8.793441|0.214765|5.493625|6.842925|9.947678|7.665452|4.252251|3.317057|3.320507|3.651846|0.038588|0.042765|0.042883|0.042273|0.041844|0.038186|0.055349|0.068520|0.072502|0.139848|0.123402|0.209831|0.214394|0.303143|0.500000| |1.729572|2.510927|1.718979|2.136651|2.323062|2.786916|3.123554|2.735471|2.294972|4.653173|5.515641|4.765008|7.186322|7.751829|14.907704|12.497136|5.675022|4.887758|5.489394|8.768927|0.215108|17.696504|6.883857|10.526737|7.313050|4.044704|3.482663|3.848817|4.759557|0.043958|0.049757|0.047679|0.047360|0.049206|0.043735|0.081108|0.078085|0.121967|0.147075|0.127270|0.107837|0.126920|0.139386|0.122981|0.500000| |1.626229|2.373892|1.658850|2.001791|2.134877|2.508640|2.832610|2.566127|2.169887|4.477490|4.835227|4.250379|6.813696|6.109603|9.783960|12.438614|7.127282|5.799057|6.837328|8.845239|0.174515|17.586986|7.070727|12.888247|6.583593|3.804246|3.113675|3.544930|4.369208|0.041521|0.046099|0.045140|0.046134|0.047782|0.042215|0.071572|0.074593|0.102017|0.219750|0.145590|0.130360|0.132725|0.200808|0.139590|0.302102|0.500000| |1.440300|2.015739|1.385439|1.657409|1.735048|1.962846|2.161766|2.031460|1.780939|3.769377|3.436961|2.897997|4.986571|3.542453|6.296040|5.462057|3.543490|4.073642|5.410205|7.481771|0.242386|5.067414|9.403438|10.884909|26.081822|9.124880|6.885156|5.915541|3.610107|0.037046|0.041594|0.040313|0.038607|0.038808|0.035837|0.055464|0.059143|0.071600|0.091086|0.084402|0.096074|0.114888|0.128439|0.159661|0.140878|0.120808|0.500000| |1.206306|1.691168|1.180886|1.366852|1.423669|1.579639|1.704615|1.618555|1.451343|3.107025|2.635678|2.155088|3.737132|2.535132|4.495388|3.912189|2.711870|3.035037|3.981821|4.496159|0.118067|3.554037|6.624120|11.261346|12.233877|17.698255|8.619590|8.661607|3.007731|0.031397|0.034510|0.033716|0.032926|0.033229|0.030819|0.044748|0.046810|0.054946|0.074635|0.065742|0.077295|0.080784|0.110044|0.119089|0.096968|0.096762|0.194134|0.500000| |1.159126|1.611830|1.117259|1.293520|1.354756|1.492579|1.580999|1.492841|1.355113|2.893077|2.410586|1.916191|3.289121|2.211511|4.064845|3.224652|2.177702|2.352643|2.828422|3.270113|0.092653|2.804878|4.141602|6.825753|7.650408|8.606155|17.715084|8.555083|2.896499|0.030306|0.033423|0.032229|0.030951|0.031301|0.029339|0.042617|0.042592|0.050816|0.058968|0.054467|0.059969|0.064990|0.075791|0.082522|0.081040|0.074456|0.147824|0.211974|0.500000| |1.289369|1.795779|1.232978|1.454716|1.537422|1.714922|1.820731|1.696225|1.524548|3.220682|2.817821|2.243976|3.791356|2.649888|4.990864|3.803984|2.467979|2.632692|3.149001|3.911422|0.115887|3.364565|4.862360|7.428882|9.680936|8.612859|17.702740|8.607176|3.274963|0.033524|0.037420|0.035739|0.034036|0.034535|0.032240|0.049277|0.048218|0.060027|0.065580|0.061399|0.065271|0.073803|0.081723|0.089671|0.101220|0.085888|0.200212|0.171366|0.292684|0.500000| 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