Version2.1 2021-01-15T14:23:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 27-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@]1(C[C@H](CC(C1)(C)C)NC(=S)Nc2ccc(cc2)F)CNC(=S)Nc3ccc(cc3)F C59115201 RHF 6-31G(d) (6D,7F) C[C@]1(C[C@H](CC(C1)(C)C)NC(=S)Nc2ccc(cc2)F)CNC(=S)Nc3ccc(cc3)F C01[X(C24H30F2N4S2)] 180 C1 548 S=C(Nc1ccc(cc1)F)NC[C@]1(C)C[C@@H](NC(=S)Nc2ccc(cc2)F)CC(C1)(C)C S=C(Nc1ccc(cc1)F)NC[C@]1(C)C[C@@H](NC(=S)Nc2ccc(cc2)F)CC(C1)(C)C CC1(C)C[C@@H](C[C@@](C)(CNC(=S)Nc2ccc(F)cc2)C1)NC(=S)Nc3ccc(F)cc3 InChIKey=WFIMLRNKQUBSPM-GBXCKJPGSA-N InChI=1S/C24H30F2N4S2/c1-23(2)12-20(30-22(32)29-19-10-6-17(26)7-11-19)13-24(3,14-23)15-27-21(31)28-18-8-4-16(25)5-9-18/h4-11,20H,12-15H2,1-3H3,(H2,27,28,31)(H2,29,30,32)/t20-,24+/m0/s1 InChI=1/C24H30F2N4S2/c1-23(2)12-20(30-22(32)29-19-10-6-17(26)7-11-19)13-24(3,14-23)15-27-21(31)28-18-8-4-16(25)5-9-18/h4-11,20H,12-15H2,1-3H3,(H2,27,28,31)(H2,29,30,32)/t20-,24+/m0/s1/f/h27-30H C[C@]1(C[C@H](CC(C1)(C)C)NC(=S)Nc2ccc(cc2)F)CNC(=S)Nc3ccc(cc3)F C01[X(C24H30F2N4S2)] 180 C01 548 S=C(Nc1ccc(cc1)F)NC[C@]1(C)C[C@@H](NC(=S)Nc2ccc(cc2)F)CC(C1)(C)C S[C]([NH]C[C@]1(C)C[C@@H]([NH][C](S)N[C]2[CH][CH][C]([CH][CH]2)F)CC(C1)(C)C)N[C]1[CH][CH][C]([CH][CH]1)F CC1(C)C[C@@H](C[C@@](C)(CN[C](S)N[C]2[CH][CH][C](F)[CH][CH]2)C1)N[C](S)N[C]3[CH][CH][C](F)[CH][CH]3 InChIKey=MKBBQEONFTWKGO-GBXCKJPGSA-N InChI=1S/C24H32F2N4S2/c1-23(2)12-20(30-22(32)29-19-10-6-17(26)7-11-19)13-24(3,14-23)15-27-21(31)28-18-8-4-16(25)5-9-18/h4-11,20,27-32H,12-15H2,1-3H3/t20-,24+/m0/s1 InChI=1/C24H32F2N4S2/c1-23(2)12-20(30-22(32)29-19-10-6-17(26)7-11-19)13-24(3,14-23)15-27-21(31)28-18-8-4-16(25)5-9-18/h4-11,20,27-32H,12-15H2,1-3H3/t20-,24+/m0/s1 3399.9813415828 -2138.0087642 1-A 28171.0608 126 422 548 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C[C@]1(C[C@H](CC(C1)(C)C)NC(=S)Nc2ccc(cc2)F)CNC(=S)Nc3ccc(cc3)F C59115201 RHF 6-31G(d) (6D,10F) C1 476.187997 |X|Y|Z| 146.661043 75.040693 32.100395 70.692606 25 6 7 21 4 |36.858105| |12.376901|36.858105| |7.400715|12.311799|36.858105| |5.666658|7.239976|12.413178|36.858105| |4.404652|5.434216|8.963697|17.654217|0.500000| |4.859985|6.294157|7.527621|12.412716|0.249572|36.858105| |5.617796|7.152435|6.317850|7.275764|0.151509|12.353928|36.858105| |7.427079|12.304120|7.537940|6.386872|0.136038|7.534169|12.296991|36.858105| |3.990999|4.853929|4.415561|4.882331|0.115741|7.637001|12.372444|7.657864|36.858105| |5.550352|5.611707|4.896321|5.738660|0.123645|7.467828|12.367492|7.378550|7.726882|36.858105| |5.724640|5.818614|7.715328|13.013116|0.259879|7.556271|5.776723|5.020464|4.045341|5.736771|53.358707| |4.158807|4.129288|5.141303|7.626372|0.202879|5.707314|4.440191|3.782542|3.433509|4.631053|19.345098|36.858105| 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|2.278250|2.139889|2.299155|2.680429|0.073583|2.526388|2.335393|2.079087|2.082601|2.617822|4.451435|4.083734|27.779662|7.001355|7.926345|6.861967|7.894034|13.832836|36.858105| |2.717516|2.530245|2.738196|3.286906|0.088620|3.056349|2.797422|2.447639|2.423928|3.202871|5.771340|5.595709|34.905547|10.664226|13.760198|7.945309|6.867627|8.025566|13.756810|36.858105| |1.849838|1.759235|1.895673|2.136298|0.060018|2.001939|1.851096|1.695175|1.684096|2.000942|3.382756|2.965522|21.280951|4.717346|4.678487|5.314792|8.171601|14.338372|8.174240|5.314592|97.533100| |7.654090|12.307072|7.578279|4.864902|0.115425|4.424360|4.875355|7.725212|3.917210|3.983611|5.526114|3.164955|19.305980|3.848365|2.334798|2.150477|1.860782|1.748348|1.837578|2.115609|3.506893|36.858105| |6.408856|7.543029|6.327741|4.204313|0.104893|3.594304|3.707649|5.000675|3.058603|3.235311|5.068971|2.991363|18.250290|3.722413|2.283365|2.151508|1.862999|1.728714|1.789691|2.041711|3.477366|13.097556|53.358707| |5.292989|5.289036|4.470431|3.315899|0.084013|2.917830|3.061567|3.938953|2.607599|2.802141|4.219686|2.584657|15.846648|3.326351|2.084676|1.981912|1.738863|1.620229|1.670527|1.883124|3.286074|7.603323|19.290379|36.858105| |4.848776|4.509124|3.587399|2.842946|0.071264|2.630101|2.892026|3.707142|2.527743|2.733280|3.695779|2.300784|14.138049|3.017330|1.916123|1.804086|1.603106|1.517210|1.578210|1.769000|3.097228|5.993768|9.675359|11.328277|388.023441| |4.142652|4.100360|3.831420|2.961772|0.077481|2.569843|2.607319|3.174440|2.253147|2.416537|3.840424|2.421371|15.055295|3.149428|2.005855|1.946345|1.717211|1.586143|1.613835|1.800364|3.232681|5.214633|11.517698|14.094163|50.861477|53.358707| |3.336517|3.198588|2.997261|2.446259|0.064560|2.168409|2.212092|2.614889|1.951618|2.097172|3.244378|2.102122|13.207833|2.789118|1.814069|1.775663|1.589592|1.474979|1.493468|1.645209|3.034193|3.841784|7.157047|7.682257|43.534293|18.175366|36.858105| |3.167589|2.907351|2.754682|2.315101|0.061116|2.042405|2.077345|2.396072|1.826415|2.016837|3.165804|2.081739|12.972325|2.822105|1.851485|1.824707|1.639174|1.517851|1.529890|1.677983|3.126924|3.280957|5.775276|5.616837|35.286166|10.659585|13.760825|36.858105| |2.607925|2.410854|2.295388|1.983634|0.052762|1.780108|1.812993|2.055050|1.620827|1.774840|2.723629|1.823988|11.525027|2.492408|1.664498|1.650685|1.504184|1.400980|1.406762|1.524832|2.914021|2.676373|4.453431|4.092847|27.989891|7.000426|7.928569|13.759967|36.858105| |2.334748|2.214479|2.103413|1.823267|0.048734|1.660401|1.695893|1.924844|1.538707|1.646148|2.466441|1.655851|10.613740|2.242739|1.505286|1.491319|1.367728|1.280714|1.287272|1.389097|2.677922|2.500894|4.088578|3.725712|26.202102|6.220763|6.946276|8.025471|13.829647|36.858105| |2.391542|2.327082|2.198004|1.879751|0.050284|1.721447|1.762265|2.026888|1.607649|1.684877|2.495984|1.661823|10.716530|2.220712|1.481789|1.461135|1.336038|1.252469|1.263112|1.367660|2.614850|2.713097|4.477409|4.150457|28.942614|6.997190|7.932554|6.866422|7.892859|13.816448|36.858105| |2.801363|2.763373|2.591118|2.154906|0.057368|1.955197|2.001797|2.351014|1.807158|1.887743|2.824217|1.850697|11.855342|2.446034|1.610218|1.578921|1.429014|1.334781|1.350809|1.475816|2.767221|3.346828|5.823593|5.760515|37.181901|10.636752|13.748302|7.944215|6.861834|8.022144|13.774988|36.858105| |2.025502|1.923524|1.836535|1.621185|0.043517|1.490186|1.521323|1.703155|1.393835|1.486400|2.203049|1.496253|9.669861|2.037424|1.382994|1.375294|1.273397|1.197579|1.200766|1.285376|2.521183|2.134772|3.382820|2.966413|21.310387|4.717654|4.679823|5.315529|8.175609|14.342794|8.172827|5.315375|97.533100| |17.560232|8.748514|6.839789|5.134543|0.116943|4.141896|4.398550|5.429994|3.306271|4.347432|7.375302|4.070091|22.071746|5.309640|3.057360|2.760021|2.314063|2.148219|2.271554|2.689218|4.216927|6.856029|9.627647|6.064352|36.487023|6.643920|3.845286|3.716961|2.964941|2.586887|2.618727|3.095737|4.981709|0.500000| |17.582821|8.782700|5.435177|4.386797|0.099249|4.072452|4.960026|6.714251|3.786118|5.050142|5.966160|3.416955|19.361448|4.454614|2.654708|2.360428|2.032866|1.941007|2.088174|2.447754|3.857976|7.172837|8.089320|5.398728|40.113252|5.552591|3.380272|3.199647|2.659551|2.398562|2.463464|2.873796|4.685637|0.303278|0.500000| |17.626523|8.656705|6.511361|5.950382|0.125386|5.196484|6.059133|6.746508|4.154626|6.890905|9.230671|4.840400|24.944464|6.284555|3.477200|2.956835|2.463783|2.342874|2.567000|3.139515|4.543408|5.506312|6.467454|4.096167|27.504692|4.645351|2.862862|2.790668|2.355253|2.109988|2.134074|2.442665|4.183423|0.301726|0.304610|0.500000| |5.494460|8.884597|17.505629|9.059032|0.230423|6.821475|5.605940|6.739514|4.316780|4.170380|7.756145|4.271822|27.188200|4.688592|2.777944|2.566578|2.170228|2.001986|2.090218|2.439110|3.961962|7.404917|8.379607|4.297181|24.267905|5.092550|2.923715|2.628758|2.209119|2.058676|2.183920|2.586250|4.051173|0.143831|0.124009|0.134471|0.500000| |6.980515|8.735366|17.519761|8.858404|0.212241|5.499431|4.751091|5.479354|3.545186|4.074244|9.933271|5.116038|29.019090|5.769258|3.267029|3.027796|2.483802|2.243317|2.326502|2.757734|4.375173|6.659146|9.229935|4.841367|26.150927|5.898627|3.322099|3.083286|2.521457|2.272370|2.354194|2.792446|4.425669|0.211845|0.142500|0.168620|0.303596|0.500000| |4.148773|5.588910|6.802554|9.029817|0.230109|17.502140|8.881941|6.735192|7.393335|5.514929|7.653858|4.587210|32.363807|4.805805|2.904356|2.577293|2.209779|2.103810|2.262418|2.663590|4.157259|4.338025|4.790321|2.839571|18.055625|3.426686|2.122242|1.974171|1.727069|1.627366|1.702903|1.938100|3.289476|0.101037|0.099733|0.116724|0.201796|0.140067|0.500000| |4.044438|4.739038|5.503563|8.864636|0.212915|17.580463|8.766444|5.482746|6.765639|7.061163|9.627545|6.178581|43.227782|6.155088|3.638034|3.059277|2.585185|2.498953|2.773566|3.387715|4.840436|3.550612|4.100278|2.528513|16.456360|3.091714|1.954897|1.865387|1.644889|1.535054|1.579948|1.772408|3.125875|0.098526|0.096658|0.124461|0.140488|0.123858|0.304715|0.500000| |7.085424|8.807355|5.498290|4.799387|0.107331|5.494028|8.786885|17.518374|6.824044|6.989654|5.670895|3.283870|19.920371|4.013931|2.436065|2.148396|1.874232|1.816703|1.974679|2.303290|3.635411|6.878143|6.286470|3.874669|27.924510|4.189860|2.588696|2.381076|2.057924|1.934677|2.035449|2.345480|3.862946|0.142375|0.208890|0.179146|0.138485|0.123101|0.138416|0.123096|0.500000| |5.524716|8.921111|6.719122|5.603841|0.129094|6.742127|8.948100|17.506194|7.540886|5.508117|5.769249|3.338797|21.289641|3.893185|2.373888|2.130678|1.855719|1.778302|1.906538|2.209096|3.564817|7.634871|6.652473|3.814891|25.211289|4.226357|2.556052|2.302019|1.986025|1.886342|2.012810|2.342778|3.760716|0.123773|0.143779|0.137366|0.195784|0.138092|0.196515|0.138678|0.304928|0.500000| |3.441991|3.981626|3.831709|4.487755|0.110237|6.966701|8.749175|5.518862|17.544165|7.057605|5.277910|3.453768|23.787415|4.033719|2.560298|2.216339|1.968127|1.959660|2.178527|2.530330|3.930893|3.257442|3.618211|2.302800|15.852471|2.762987|1.779703|1.682817|1.505463|1.428706|1.483388|1.651881|2.931159|0.081436|0.090222|0.102167|0.103697|0.088195|0.184973|0.201896|0.139883|0.148918|0.500000| |3.850337|4.460816|3.826705|4.007837|0.095813|5.511188|8.740695|6.949250|17.532680|7.059931|4.761150|3.004609|19.704332|3.632329|2.294504|2.008658|1.788555|1.773615|1.955531|2.253754|3.580729|3.760176|3.998141|2.564182|18.266639|2.992805|1.924600|1.802520|1.608170|1.532488|1.601890|1.793093|3.131502|0.088156|0.106416|0.110531|0.103135|0.088035|0.146644|0.139296|0.203095|0.186887|0.301588|0.500000| |3.652436|4.648852|4.372315|4.646693|0.114991|6.942674|8.716998|7.007726|17.547693|5.542330|5.018416|3.153277|21.636579|3.653791|2.302046|2.047035|1.813204|1.772426|1.924586|2.211763|3.575084|3.983114|4.216084|2.614871|17.788486|3.086908|1.956259|1.809918|1.606861|1.536927|1.619770|1.827746|3.129932|0.086165|0.096238|0.101536|0.126484|0.097198|0.222849|0.165119|0.167369|0.230002|0.301723|0.301489|0.500000| |6.499626|5.848233|5.231331|6.206369|0.130305|6.772225|8.620143|6.452219|5.530685|17.648157|9.779248|5.553537|29.147997|6.905440|3.843657|3.084404|2.589558|2.543986|2.908901|3.668824|4.892553|4.018284|4.602808|2.940449|20.137555|3.473626|2.210190|2.152884|1.881946|1.723843|1.748415|1.959600|3.491327|0.141745|0.154869|0.259672|0.117303|0.125483|0.137450|0.178926|0.167331|0.133889|0.143799|0.141659|0.122247|0.500000| |5.330066|5.125648|4.178416|4.478842|0.100648|5.450831|8.755637|6.848816|6.950290|17.537990|6.090882|3.734311|22.103922|4.725936|2.874474|2.414689|2.110439|2.105301|2.381136|2.844661|4.169460|3.874144|4.265545|2.784028|20.072921|3.234215|2.084956|2.005464|1.774672|1.652432|1.692120|1.888504|3.364661|0.115107|0.147320|0.176903|0.101377|0.099295|0.123483|0.141878|0.213322|0.144537|0.170659|0.209741|0.141471|0.302375|0.500000| |4.269716|4.347820|4.091686|5.037116|0.115251|6.751724|8.803472|5.432156|7.245990|17.547303|7.018931|4.565484|27.801665|5.543375|3.371242|2.744096|2.382852|2.401446|2.777283|3.400208|4.694324|3.290501|3.759506|2.426785|16.817827|2.911598|1.882020|1.821167|1.621003|1.509654|1.540348|1.709097|3.091983|0.098769|0.109342|0.142657|0.100346|0.097217|0.143444|0.208167|0.143027|0.124663|0.220221|0.179987|0.144960|0.304517|0.301768|0.500000| |7.251836|6.351487|7.417407|9.035615|0.185322|6.118274|5.469233|5.121376|3.816416|5.813434|26.089567|9.527983|38.084663|10.982849|5.033963|4.108256|3.184961|2.921304|3.186872|4.114362|5.461585|4.329368|5.481382|3.395815|21.283717|4.157706|2.574638|2.538185|2.162881|1.935948|1.946222|2.207323|3.870635|0.193869|0.146117|0.261178|0.146777|0.207778|0.131327|0.154582|0.122278|0.115961|0.099587|0.095018|0.095679|0.219885|0.131030|0.138001|0.500000| |4.398020|3.798132|4.163826|4.960904|0.123268|4.068034|3.735176|3.389379|2.937094|4.309296|10.902204|9.430293|38.007665|26.008443|9.229579|6.269523|4.475794|4.084405|4.613628|6.664714|7.180770|2.980223|3.941054|2.614746|17.022026|3.344354|2.178335|2.223696|1.953755|1.742710|1.716349|1.892129|3.550406|0.124172|0.102517|0.151105|0.095056|0.120910|0.093456|0.115880|0.086764|0.081137|0.080773|0.075278|0.073789|0.154819|0.103104|0.114624|0.257284|0.500000| |2.757142|2.624495|3.051422|3.508442|0.101584|2.911424|2.534823|2.365309|2.160379|2.641336|6.051281|5.822965|37.641496|9.786496|8.944734|17.744889|8.922367|5.680604|4.948489|5.657967|9.608600|2.257300|3.124001|2.105915|13.395912|2.846410|1.898100|1.951829|1.754670|1.578448|1.546197|1.677436|3.260478|0.080796|0.067131|0.083377|0.076184|0.092141|0.073182|0.084202|0.060312|0.060634|0.060387|0.055191|0.057029|0.083345|0.065375|0.072959|0.118212|0.164934|0.500000| |2.065441|1.973319|2.195598|2.463210|0.070783|2.197965|1.978575|1.842883|1.760333|2.083023|3.953678|3.541911|25.361637|5.655642|5.629250|8.861291|17.747097|8.958387|5.642648|4.951859|16.723819|1.749369|2.407812|1.660964|10.857478|2.256182|1.544758|1.597559|1.474790|1.343187|1.309004|1.393660|2.824321|0.059505|0.052174|0.061893|0.056480|0.064350|0.056509|0.064457|0.048046|0.047929|0.049926|0.045697|0.046624|0.063722|0.052915|0.058875|0.078280|0.103289|0.212841|0.500000| |2.107481|1.983202|2.097690|2.421737|0.066126|2.339294|2.200447|1.955292|1.997353|2.483971|3.920464|3.463107|23.883747|5.661119|5.627185|4.948894|5.641157|8.961143|17.747250|8.852753|16.717291|1.716056|2.262750|1.559905|10.593256|2.045566|1.398226|1.430548|1.323206|1.216758|1.194702|1.272656|2.564421|0.057888|0.054361|0.065746|0.053366|0.058414|0.058565|0.071463|0.052080|0.049979|0.058438|0.052545|0.051171|0.075461|0.063599|0.074041|0.078363|0.107218|0.107492|0.124601|0.500000| |2.858174|2.647863|2.804448|3.394468|0.089178|3.270582|3.063582|2.619182|2.654303|3.655443|5.937959|5.499755|33.345885|9.817087|8.942395|5.655037|4.950314|5.683277|8.920230|17.730090|9.609419|2.186857|2.824410|1.909668|12.902186|2.453530|1.643078|1.667065|1.513078|1.382533|1.366095|1.477020|2.875813|0.076828|0.071950|0.093540|0.069043|0.076841|0.077915|0.102170|0.068949|0.064981|0.077750|0.068795|0.066091|0.116836|0.089806|0.110727|0.118474|0.182240|0.124526|0.107524|0.212865|0.500000| |5.540332|8.800738|6.997421|4.699824|0.116190|4.451449|4.733056|7.165645|4.020860|3.683261|5.084632|2.982558|18.925682|3.567204|2.195518|2.037502|1.775650|1.669958|1.748596|1.997793|3.366512|17.549202|12.582507|6.000761|34.437645|6.204090|3.457301|2.930120|2.443232|2.329224|2.559309|3.133886|4.518240|0.140366|0.144481|0.122765|0.226795|0.164188|0.129313|0.098671|0.169614|0.237506|0.092378|0.105437|0.119789|0.100005|0.098445|0.086828|0.105775|0.075072|0.059436|0.046579|0.045486|0.057221|0.500000| |7.017136|8.787730|5.510511|4.015956|0.096005|3.861445|4.520417|7.114463|3.798402|3.858042|4.782950|2.817588|17.270341|3.510494|2.162578|1.986414|1.738620|1.650677|1.742729|1.992853|3.331639|17.683749|12.627294|7.356507|51.365268|6.639097|3.785233|3.236746|2.678341|2.528611|2.754864|3.371021|4.871935|0.168764|0.217596|0.143594|0.147656|0.137917|0.104435|0.088688|0.208291|0.192609|0.087385|0.106164|0.105882|0.106324|0.109495|0.088422|0.105294|0.076197|0.057301|0.045415|0.045590|0.057643|0.302937|0.500000| |5.430643|6.565354|6.682098|4.377629|0.113456|3.601132|3.518811|4.496368|2.917456|3.043391|5.189202|3.090504|19.136070|3.793964|2.331899|2.226709|1.920538|1.763565|1.809114|2.059361|3.544050|9.130533|26.026339|9.518592|38.023516|11.010532|5.041628|4.109268|3.185558|2.924500|3.193460|4.124553|5.466941|0.170155|0.133399|0.119059|0.191160|0.215966|0.099553|0.084191|0.111347|0.124786|0.071465|0.076357|0.083009|0.088672|0.080169|0.073478|0.111620|0.080691|0.066874|0.050923|0.046423|0.057534|0.224860|0.181363|0.500000| |3.966314|4.057383|4.051386|3.113214|0.083041|2.640637|2.603853|3.116591|2.242032|2.389184|4.005711|2.535077|15.884422|3.265428|2.078077|2.036464|1.788450|1.636543|1.653674|1.844919|3.328724|4.982167|10.917918|9.430185|38.028420|26.006941|9.224716|6.580042|4.584820|4.084012|4.501340|6.340168|7.180754|0.130473|0.104083|0.092319|0.111645|0.132001|0.072347|0.064847|0.081836|0.085330|0.056433|0.059953|0.063056|0.070275|0.064237|0.059150|0.087313|0.070008|0.061491|0.048145|0.042553|0.050924|0.125488|0.122528|0.258680|0.500000| 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