Version2.1 2020-12-29T20:34:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc2c(c1)[C@@]3(C(=C(N(C4=C3C(=O)CC(C4)(C)C)c5nnc(s5)SC)N)C#N)C(=O)N2 C12462560 RHF 6-31G(d) (6D,7F) Cc1ccc2c(c1)[C@@]3(C(=C(N(C4=C3C(=O)CC(C4)(C)C)c5nnc(s5)SC)N)C#N)C(=O)N2 C01[X(C23H22N6O2S2)] 159 C1 547 N#CC1=C(N)N(c2nnc(s2)SC)C2=C([C@]31C(=O)Nc1c3cc(C)cc1)C(=O)CC(C2)(C)C N#CC1=C(N)N(c2nnc(s2)SC)C2=C([C@]31C(=O)Nc1c3cc(C)cc1)C(=O)CC(C2)(C)C CSc1sc(nn1)N2C(=C(C#N)[C@]3(C(=O)Nc4ccc(C)cc34)C5=C2CC(C)(C)CC5=O)N InChIKey=ZRTUUDMQPZUJBY-QHCPKHFHSA-N InChI=1S/C23H22N6O2S2/c1-11-5-6-14-12(7-11)23(19(31)26-14)13(10-24)18(25)29(20-27-28-21(32-4)33-20)15-8-22(2,3)9-16(30)17(15)23/h5-7H,8-9,25H2,1-4H3,(H,26,31)/t23-/m0/s1 InChI=1/C23H22N6O2S2/c1-11-5-6-14-12(7-11)23(19(31)26-14)13(10-24)18(25)29(20-27-28-21(32-4)33-20)15-8-22(2,3)9-16(30)17(15)23/h5-7H,8-9,25H2,1-4H3,(H,26,31)/t23-/m0/s1/f/h26H Cc1ccc2c(c1)[C@@]3(C(=C(N(C4=C3C(=O)CC(C4)(C)C)c5nnc(s5)SC)N)C#N)C(=O)N2 C01[X(C23H22N6O2S2)] 159 C01 547 N#CC1=C(N)N(c2nnc(s2)SC)C2=C([C@]31C(=O)Nc1c3cc(C)cc1)C(=O)CC(C2)(C)C N#CC1=C(N)N(c2nnc(s2)SC)C2=C([C@]31C(=O)N[C]1[C]3[CH][C]([CH][CH]1)C)C(=O)CC(C2)(C)C CSc1sc(nn1)N2C(=C(C#N)[C@@]3([C]4[CH][C](C)[CH][CH][C]4NC3=O)C5=C2CC(C)(C)CC5=O)N InChIKey=ZRTUUDMQPZUJBY-QHCPKHFHSA-N InChI=1S/C23H22N6O2S2/c1-11-5-6-14-12(7-11)23(19(31)26-14)13(10-24)18(25)29(20-27-28-21(32-4)33-20)15-8-22(2,3)9-16(30)17(15)23/h5-7H,8-9,25H2,1-4H3,(H,26,31)/t23-/m0/s1 InChI=1/C23H22N6O2S2/c1-11-5-6-14-12(7-11)23(19(31)26-14)13(10-24)18(25)29(20-27-28-21(32-4)33-20)15-8-22(2,3)9-16(30)17(15)23/h5-7H,8-9,25H2,1-4H3,(H,26,31)/t23-/m0/s1/f/h26H 3838.0457535918 -2155.19906 1-A 15701.2928 125 422 547 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|3.179660|3.933297|3.726103|4.171080|5.386274|6.159663|4.932146|7.491443|13.291889|8.038628|7.066845|4.521366|4.995020|3.763862|6.436649|2.992427|2.922825|3.339722|2.920643|2.386741|4.004578|4.700846|3.908626|2.802145|23.939111|16.211565|2.055114|9.290799|36.858105| |2.946095|3.556800|3.492238|3.903796|4.692910|4.892123|4.143930|5.325862|7.408335|5.621312|5.467593|3.561620|3.870410|3.119113|5.469576|2.555138|2.496210|2.787701|2.519214|2.092173|3.317615|4.038619|3.463403|2.485785|20.553957|14.785844|1.898916|7.447855|16.731367|53.358707| |3.100299|4.052849|4.121092|5.263069|8.326449|8.002701|5.095070|12.235625|7.632912|5.256920|6.325888|5.281661|7.587233|6.417702|12.317667|4.320765|3.851930|3.930755|4.000349|2.947623|3.463731|4.092379|3.405965|2.435744|20.715859|14.289895|1.825929|5.412042|6.443834|6.969420|36.858105| |2.603413|3.237183|3.289657|4.034978|5.545036|5.381181|3.905708|7.779095|6.219625|4.815476|5.976617|4.945703|6.393108|5.712135|10.495016|4.166909|3.920453|3.879146|4.420481|2.994236|3.330166|4.077443|3.368877|2.355827|19.369655|13.818677|1.800993|5.148618|5.448268|6.182371|15.998078|73.516695| |3.363711|4.586224|5.128952|7.619941|13.652365|8.367843|5.336897|8.093396|5.732546|4.136417|4.985452|4.041905|5.447702|5.137468|10.917536|3.663159|3.173467|3.193597|3.211847|2.548580|2.898939|3.455914|2.969816|2.160168|18.290245|13.010059|1.658298|4.549418|5.601061|6.659021|14.012347|14.831281|53.358707| |17.538059|8.823812|5.863995|4.271035|3.977962|4.607369|6.713104|3.543331|3.392188|3.123097|4.021230|2.947819|3.190423|2.920011|5.191274|2.560293|2.303371|2.540420|2.060679|2.059681|2.754868|3.187792|3.008089|2.423250|21.798169|15.673936|1.847630|3.891349|3.266096|4.152800|2.934778|4.430128|4.237925|0.500000| |17.534215|8.821214|5.877797|4.274864|3.977305|4.600541|6.684400|3.530051|3.156085|2.919096|3.951724|3.061696|3.371427|3.266764|5.865599|2.912597|2.522235|2.713701|2.199982|2.274306|2.696949|3.116147|2.938075|2.367615|21.348689|15.340852|1.807961|3.528955|2.902045|3.615070|2.942316|4.451759|4.233865|0.302130|0.500000| |17.577635|8.839099|7.240227|4.733390|3.980200|4.182464|5.561354|3.169933|2.895388|2.613090|3.404846|2.584125|2.873197|2.781040|5.158945|2.446243|2.148563|2.277394|1.941878|1.937874|2.308236|2.727928|2.570118|2.033163|17.660665|13.283003|1.603603|3.230649|2.820425|3.645356|2.784993|4.219090|4.194977|0.302098|0.302109|0.500000| |7.001846|8.952632|17.706090|8.945868|5.703528|4.987039|5.657273|3.580075|3.121561|2.661190|3.380296|2.614447|3.057666|3.026251|5.975606|2.542918|2.193758|2.260282|2.044970|1.934875|2.204074|2.629252|2.420579|1.859728|15.875659|11.910342|1.475499|3.225899|3.142722|4.121382|3.387823|5.001109|5.623048|0.151971|0.152536|0.222970|0.500000| |4.072421|5.597795|8.854157|17.721026|8.898226|5.620795|4.924345|4.224683|3.516148|2.844301|3.538154|2.780861|3.397567|3.414419|7.174738|2.736088|2.351534|2.362128|2.284347|2.020383|2.225662|2.684465|2.414768|1.805095|15.153380|11.337440|1.434874|3.378203|3.643476|4.812745|4.621564|6.646301|9.189972|0.099037|0.099141|0.112803|0.215449|0.500000| |7.002576|8.867040|5.653878|4.921083|5.647027|8.954765|17.679101|6.528802|5.721187|5.095739|6.721026|5.142563|5.868571|4.787265|7.945187|3.870490|3.401714|3.965527|2.925534|2.843078|4.192481|4.469233|3.974715|3.174993|31.647751|18.873033|2.194125|5.574384|4.657127|5.271735|4.434371|6.344370|5.888387|0.191055|0.189400|0.140339|0.124186|0.106988|0.500000| |2.515673|2.863806|2.722274|2.899174|3.362810|3.665219|3.314287|4.094269|3.246537|3.121169|4.918050|4.924007|5.555085|9.032280|13.577234|17.590181|8.731724|5.527333|6.924557|6.774125|3.125868|3.810950|3.343702|2.436491|20.088233|14.738978|1.881081|3.498094|2.678111|3.177268|3.950107|6.946106|4.714500|0.064723|0.073878|0.063504|0.067376|0.073846|0.091666|0.500000| |2.950369|3.294051|2.959570|3.007466|3.467610|4.070881|3.928252|4.396227|3.513912|3.474170|5.730816|5.960911|6.342314|9.050524|11.835864|17.485396|8.820599|6.948403|5.495676|7.064344|3.714738|4.327507|3.828983|2.887764|25.084800|17.286855|2.125845|3.847727|2.816997|3.298645|3.775292|6.273429|4.547227|0.075971|0.089460|0.072465|0.072543|0.074277|0.114618|0.302564|0.500000| |2.697919|2.920573|2.547760|2.556342|2.975828|3.648943|3.600435|4.275569|3.959272|4.512562|8.966490|8.943902|6.188197|5.603654|7.417541|6.769057|8.826535|17.512782|5.509994|7.294888|6.608620|7.279683|6.201876|4.676365|42.152311|25.145971|2.991487|5.034800|3.055124|3.520255|3.424636|5.847897|3.951927|0.073721|0.080102|0.065421|0.062680|0.063080|0.114005|0.138959|0.200525|0.500000| |2.315119|2.545273|2.293105|2.369692|2.796280|3.318388|3.104554|4.163424|4.106185|4.918347|10.144508|8.976722|5.777403|4.953631|6.744691|5.567974|8.829484|17.589157|7.114764|6.769652|7.351787|9.401830|7.080306|4.647009|36.372621|24.062191|3.084973|5.575414|3.178616|3.659908|3.514008|6.369076|3.903867|0.063860|0.066652|0.057104|0.056643|0.059432|0.094443|0.123494|0.140635|0.303898|0.500000| |2.013724|2.268652|2.183434|2.363649|2.762959|2.960198|2.622719|3.567266|3.105396|3.114764|4.931549|4.615446|4.599194|5.488029|8.316228|6.881800|8.790022|5.481660|17.551136|6.960998|3.173948|4.133541|3.546130|2.447995|18.942410|14.603015|1.947475|3.585783|2.601708|3.112642|3.638869|7.175250|4.123740|0.053457|0.057606|0.051333|0.054629|0.061528|0.073229|0.207039|0.141586|0.123414|0.143286|0.500000| |1.967032|2.192784|2.071769|2.213883|2.599320|2.869164|2.573326|3.568806|3.333713|3.564911|5.931099|5.305307|4.623609|4.699602|6.835658|5.491095|8.770368|6.839994|17.544581|6.974900|3.915477|5.334315|4.422289|2.926162|21.918406|16.892198|2.290107|4.155378|2.749603|3.262988|3.461923|6.837893|3.839793|0.053240|0.056040|0.049768|0.051760|0.057141|0.073719|0.140843|0.123034|0.143110|0.212510|0.301809|0.500000| |2.233710|2.582056|2.467346|2.720063|3.330764|3.662484|3.100002|4.880546|4.228862|4.222950|6.734919|6.592097|6.593166|6.867976|9.692447|6.816604|8.670300|6.787686|17.574370|5.492093|3.964570|5.042457|4.082506|2.771405|22.013177|15.911052|2.101664|4.617844|3.375697|3.906546|4.980684|10.367356|5.140530|0.059757|0.062901|0.056206|0.060510|0.069672|0.086350|0.171417|0.138705|0.137733|0.176610|0.302215|0.301686|0.500000| |2.238797|2.383296|2.166512|2.187185|2.456897|2.800023|2.745578|3.105728|2.784197|2.953521|5.028887|4.648570|4.117218|4.608447|6.647672|6.926473|8.738957|6.920928|5.500837|17.539734|3.650749|4.592780|4.235561|3.135554|24.722391|19.100618|2.415571|3.474222|2.303625|2.756442|2.763601|4.863966|3.319109|0.059832|0.067174|0.056126|0.054693|0.055532|0.081994|0.167722|0.212947|0.218993|0.164705|0.141613|0.141393|0.122128|0.500000| |1.969288|2.116549|1.954942|2.010281|2.280314|2.560965|2.442115|2.954766|2.747903|2.981371|5.099155|4.518307|3.839925|4.060882|5.921041|5.500730|8.766126|6.935133|6.925155|17.540509|3.743114|5.029923|4.553831|3.172591|23.442012|18.970501|2.520565|3.567066|2.289397|2.748854|2.706413|4.956803|3.180209|0.053294|0.057716|0.049735|0.049428|0.051581|0.072104|0.138840|0.142996|0.182502|0.201275|0.171072|0.208906|0.140896|0.301215|0.500000| |2.009611|2.177703|2.042441|2.115565|2.383029|2.617696|2.475982|2.947046|2.610810|2.697793|4.411882|4.057571|3.814841|4.523195|6.789624|6.870089|8.785065|5.514449|6.971459|17.551990|3.073273|3.982080|3.608041|2.581449|19.839375|15.851747|2.080867|3.182233|2.198504|2.653605|2.784829|5.079163|3.330885|0.053345|0.059217|0.051143|0.051776|0.054634|0.071385|0.200476|0.173530|0.145393|0.139597|0.210032|0.173121|0.141361|0.301535|0.301787|0.500000| |1.733751|1.752120|1.580969|1.558537|1.701091|1.924726|1.962064|2.098433|2.333156|2.784359|4.146423|2.627487|2.240241|1.981729|3.155789|2.013530|2.261066|2.706680|2.124612|2.222845|3.890711|6.325574|9.219661|6.511376|29.418485|56.157445|17.657302|4.205473|2.136278|2.701840|1.848695|3.253595|2.280750|0.050826|0.049047|0.044001|0.040841|0.040020|0.060265|0.050622|0.056511|0.078418|0.083163|0.053040|0.062652|0.058082|0.062695|0.066131|0.055046|0.500000| |1.708213|1.729061|1.560797|1.541214|1.685549|1.908353|1.940315|2.089674|2.254155|2.663090|4.146207|2.736986|2.303175|2.077704|3.274877|2.177371|2.500664|2.981437|2.313485|2.547084|3.894860|6.336340|9.232107|6.510238|29.398466|56.143864|17.657374|3.820280|2.021209|2.529415|1.845038|3.263042|2.265247|0.049389|0.048970|0.043331|0.040294|0.039583|0.059626|0.054717|0.061466|0.088098|0.093165|0.057759|0.069045|0.061687|0.072481|0.077588|0.062432|0.299468|0.500000| |1.654940|1.645570|1.484121|1.449492|1.562697|1.758039|1.815730|1.878845|2.029062|2.350615|3.523768|2.331227|2.020700|1.832916|2.936810|1.893740|2.101192|2.456175|1.944197|2.126344|3.198954|4.865786|6.535991|5.188157|25.701777|57.688014|17.614269|3.418368|1.859063|2.359911|1.663327|2.912234|2.077801|0.048344|0.047364|0.042238|0.038645|0.037320|0.055771|0.047988|0.053981|0.072950|0.073816|0.049230|0.056858|0.052432|0.061159|0.063071|0.053037|0.298980|0.298935|0.500000| |2.653104|2.987636|2.717442|2.828401|3.340754|3.912867|3.623747|4.671807|7.431886|9.507437|8.077031|4.318017|4.024658|3.071266|4.988886|2.660718|2.781003|3.369815|2.753571|2.346604|5.211521|6.409312|5.241024|3.634706|29.530840|20.185708|2.582384|25.980594|7.970343|9.295900|3.906011|6.589582|4.594701|0.078485|0.069577|0.065535|0.066543|0.070473|0.106080|0.065539|0.070765|0.087140|0.094908|0.066946|0.075697|0.085034|0.063256|0.064697|0.058895|0.077116|0.069348|0.063492|0.500000| |2.389822|2.638527|2.384821|2.467205|2.903979|3.424236|3.204126|4.234599|5.995184|9.473764|10.273049|4.918249|4.120851|3.143051|4.922377|2.840147|3.137759|3.989448|3.109656|2.656897|7.478428|10.192128|7.429271|4.697983|35.628744|24.096719|3.144122|25.958634|5.259927|6.075878|3.537562|6.221104|4.040868|0.069827|0.064579|0.059059|0.058863|0.061859|0.096492|0.069119|0.075134|0.101710|0.119389|0.073735|0.088394|0.094391|0.071000|0.075072|0.065386|0.095280|0.085596|0.074795|0.318460|0.500000| |2.985013|3.907820|4.532665|6.687707|8.952348|5.906696|4.269327|5.763563|4.512165|3.464724|4.251419|3.422154|4.389465|4.376071|9.458829|3.292640|2.875763|2.824937|2.974839|2.359492|2.544658|3.098491|2.693550|1.951095|16.167671|11.907724|1.534464|3.957220|4.586085|5.791845|9.256528|13.051013|26.060394|0.076706|0.077051|0.077993|0.106702|0.189595|0.098941|0.089298|0.083295|0.071605|0.071485|0.079837|0.073081|0.096336|0.062463|0.060359|0.063928|0.043088|0.042864|0.039438|0.082200|0.073161|0.500000| 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