Version2.2 2021-02-10T22:26:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@@H](C(=O)Nc1c(cnn1C)C#N)n2c(nnc2SCCc3ccccc3)N C40172669 RHF 6-31G(d) (6D,7F) CC[C@@H](C(=O)Nc1c(cnn1C)C#N)n2c(nnc2SCCc3ccccc3)N C01[X(C19H22N8O1S1)] 147 C1 483 CC[C@H](n1c(SCCc2ccccc2)nnc1N)C(=O)Nc1c(C#N)cnn1C CC[C@H](n1c(SCCc2ccccc2)nnc1N)C(=O)Nc1c(C#N)cnn1C CC[C@H](n1c(N)nnc1SCCc2ccccc2)C(=O)Nc3n(C)ncc3C#N InChIKey=YTYLUZJIKJSUHK-UHFFFAOYSA-N InChI=1S/C19H22N8OS/c1-3-15(17(28)23-16-14(11-20)12-22-26(16)2)27-18(21)24-25-19(27)29-10-9-13-7-5-4-6-8-13/h4-8,12,15H,3,9-10H2,1-2H3,(H2,21,24)(H,23,28)/t15-/m0/s1 InChI=1/C19H22N8OS/c1-3-15(17(28)23-16-14(11-20)12-22-26(16)2)27-18(21)24-25-19(27)29-10-9-13-7-5-4-6-8-13/h4-8,12,15H,3,9-10H2,1-2H3,(H2,21,24)(H,23,28)/t15-/m0/s1/f/h23H,21H2 CC[C@@H](C(=O)Nc1c(cnn1C)C#N)n2c(nnc2SCCc3ccccc3)N C01[X(C19H22N8O1S1)] 147 C01 483 CC[C@H](n1c(SCCc2ccccc2)nnc1N)C(=O)Nc1c(C#N)cnn1C 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62.384097 22 6 7 16 15 6 1
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|1.657976|1.803910|2.032270|0.059808|1.901912|3.150267|2.616080|1.764239|1.607694|1.524373|2.165811|2.378470|1.857864|1.545466|2.028422|3.048387|2.118212|3.175309|3.755058|2.665316|21.677061|4.186823|5.008962|7.894401|6.892344|7.957718|13.752690|36.858105| |1.870818|2.047642|2.355780|0.070332|2.187694|3.569700|3.028944|2.013895|1.815214|1.703933|2.423080|2.695672|2.106116|1.740075|2.274689|3.550976|2.410420|3.605035|4.408642|3.193184|27.391577|5.700866|7.543442|13.706714|7.972247|6.892687|7.934961|13.752601|36.858105| |4.152897|5.961171|6.192975|0.129729|5.581357|11.319210|5.463821|3.363971|2.799011|2.518872|3.655903|4.386901|3.527162|2.589809|3.269096|10.710188|13.839573|10.972724|7.443376|5.466658|26.417568|3.085458|2.504298|2.201527|2.060689|1.844423|1.756540|1.840130|2.054748|53.358707| |17.552086|8.719900|6.670223|0.168636|6.813082|10.490158|8.139670|4.910274|4.631963|3.558510|4.481316|5.178940|3.315933|5.122524|6.899669|6.121612|3.818434|4.178846|4.050202|3.545306|23.569422|2.526529|2.278396|1.939273|1.812388|1.606301|1.518987|1.590195|1.789409|5.413714|0.500000| |17.537420|8.738124|6.803742|0.208770|5.542336|7.920040|7.117511|4.088195|3.847196|3.009133|3.818435|4.398302|2.897440|4.369484|6.236735|6.285626|3.698468|4.188151|4.269339|3.856999|27.537285|2.853591|2.604813|2.169580|2.038093|1.777449|1.654873|1.721648|1.955348|4.861838|0.301224|0.500000| |17.579100|8.841040|5.472803|0.142923|4.692715|7.551488|5.557747|3.429931|3.269245|2.685567|3.449694|3.886002|2.618871|3.599436|5.090142|5.585513|3.608279|4.040252|3.905501|3.339788|22.113020|2.439307|2.204921|1.895894|1.810720|1.606673|1.500313|1.546582|1.726132|5.137721|0.303098|0.302390|0.500000| |8.825567|17.640906|8.834302|0.174952|6.869460|11.968377|6.534149|3.822277|3.300393|2.785420|3.801939|4.509206|3.241849|3.257152|4.230873|9.300301|6.374431|6.168837|5.457002|4.664145|26.366401|2.858937|2.433722|2.088058|1.969014|1.743127|1.637818|1.703190|1.912111|10.136599|0.209886|0.172431|0.212269|0.500000| |8.833418|17.566661|8.981341|0.216935|5.528794|8.465486|5.927222|3.378951|2.968611|2.490828|3.361835|3.950133|2.835763|3.027642|4.055221|9.758699|5.814436|6.158838|5.979692|5.384221|31.948112|3.334339|2.824992|2.370970|2.257803|1.960277|1.804808|1.859653|2.108031|7.453995|0.172286|0.209482|0.213834|0.303980|0.500000| |5.376734|5.283200|7.450616|0.245340|9.339051|10.867438|26.026640|9.332605|6.775302|4.736382|6.207732|8.229691|4.984738|6.253841|7.160930|7.212244|3.990730|4.602557|4.905634|4.637963|35.500022|3.438934|3.117691|2.514589|2.225330|1.928607|1.847722|2.001932|2.339985|4.893816|0.160637|0.161356|0.114677|0.123354|0.122685|0.500000| |2.704800|2.517573|2.751986|0.075780|3.431728|6.079511|5.646664|5.876343|8.519079|17.802916|12.568829|8.285557|4.300881|6.358640|6.652016|3.285272|2.215598|2.715793|2.710610|2.207858|15.792860|1.887707|1.804334|1.601038|1.456683|1.332047|1.317621|1.420714|1.574783|3.029877|0.086801|0.074537|0.067703|0.068315|0.061710|0.106369|0.500000| |3.042968|3.334322|4.058357|0.100466|5.681063|12.347174|7.552534|6.305860|4.657831|4.801925|8.897333|12.417953|17.643750|3.535767|4.016816|5.408226|3.899061|4.661973|4.383355|3.470405|21.692279|2.573362|2.263907|1.997651|1.787280|1.622863|1.612171|1.760400|1.975899|5.353072|0.093116|0.078957|0.074036|0.095552|0.080150|0.121621|0.108520|0.500000| |3.155914|3.506382|4.658737|0.121310|6.348227|11.178774|9.453940|7.041667|4.788568|4.583214|7.987726|12.489816|17.645592|3.677933|4.186182|6.335649|4.200587|5.146404|5.203125|4.299684|28.017896|3.219871|2.804208|2.406059|2.094006|1.870454|1.860131|2.067263|2.381538|5.204265|0.093684|0.085012|0.075059|0.095084|0.085592|0.155571|0.102472|0.299988|0.500000| |2.591799|2.752443|3.342786|0.088304|4.324313|8.107744|6.534455|5.798392|4.566519|5.103374|10.360389|12.653277|17.670734|3.422738|3.879860|4.468968|3.116265|3.924506|3.896468|3.080513|20.716630|2.530111|2.295991|2.038826|1.798419|1.639985|1.651624|1.830922|2.059304|4.084093|0.078169|0.069848|0.063538|0.076134|0.068128|0.113388|0.116729|0.298752|0.299763|0.500000| |2.543413|2.967168|3.678244|0.109168|3.262161|5.198016|4.326178|2.706691|2.312838|2.116242|3.060920|3.584795|2.893176|2.170633|2.783545|6.152925|4.015989|6.326070|9.316131|6.612357|56.542223|17.647641|8.763328|6.855933|5.066805|3.993355|3.805979|4.412068|6.015796|4.245232|0.066739|0.072788|0.063385|0.076116|0.084861|0.091727|0.052821|0.075742|0.096112|0.075272|0.500000| |2.666050|3.142919|3.703818|0.111367|3.073870|4.876061|3.972050|2.454288|2.140275|1.932855|2.736165|3.165864|2.475138|2.066456|2.704212|6.172013|4.018883|6.318855|9.322436|6.636927|56.585576|17.647953|8.765052|6.853765|6.034075|4.418731|3.804745|3.986108|5.053291|4.258249|0.067859|0.076912|0.067420|0.079521|0.094609|0.085387|0.048630|0.066144|0.079678|0.063724|0.302765|0.500000| |2.526240|2.761556|3.194639|0.102530|2.754562|4.274256|3.818266|2.402045|2.161042|1.937730|2.679184|3.039473|2.278612|2.140557|2.849936|4.658129|2.916389|4.163392|5.301429|4.319161|46.742406|8.846188|17.555284|8.898212|7.137633|4.725577|3.976853|4.216336|5.672701|3.304162|0.064831|0.076331|0.063856|0.068232|0.081492|0.086162|0.049213|0.059290|0.072109|0.059514|0.172999|0.210794|0.500000| |2.421680|2.640476|3.178539|0.100828|2.887660|4.485989|4.129724|2.637055|2.339187|2.122593|2.981490|3.403940|2.591518|2.257260|2.943747|4.649910|2.915058|4.164801|5.299238|4.312114|46.728476|8.843596|17.553213|8.899505|5.669418|4.215178|3.977113|4.727937|7.145704|3.297892|0.063863|0.072315|0.060410|0.066051|0.075028|0.092702|0.053569|0.065896|0.083586|0.068572|0.210607|0.172990|0.303318|0.500000| |2.038793|2.237550|2.457056|0.074369|2.147893|3.470623|2.889462|1.872029|1.708595|1.566972|2.176921|2.422347|1.840711|1.691317|2.264335|3.673672|2.474168|3.666812|4.478016|3.288831|28.289339|5.597116|7.001644|8.909966|17.694511|8.932608|5.647997|4.960278|5.656709|2.875668|0.052414|0.059922|0.053184|0.057183|0.067035|0.062871|0.040352|0.049009|0.056986|0.048699|0.129935|0.174998|0.213950|0.143755|0.500000| |1.625259|1.764057|1.906451|0.056107|1.724790|2.857881|2.322237|1.547561|1.428395|1.337120|1.867013|2.042482|1.563863|1.405810|1.879478|2.838284|1.987808|2.966081|3.444720|2.440349|19.405068|3.572199|4.089534|5.630365|8.926419|17.714004|8.911855|5.651975|4.961974|2.378866|0.042466|0.047025|0.042938|0.046178|0.052030|0.049610|0.034802|0.041924|0.047661|0.042069|0.093812|0.107163|0.112148|0.097104|0.215988|0.500000| |1.465603|1.584641|1.735393|0.050562|1.617208|2.708288|2.200004|1.493053|1.378004|1.310556|1.848587|2.007644|1.555368|1.338239|1.772643|2.583382|1.828653|2.734348|3.132319|2.199907|17.222836|3.130024|3.539454|4.925331|5.642569|8.906817|17.717233|8.907080|5.642625|2.205222|0.038920|0.042096|0.038533|0.041900|0.045778|0.046539|0.034217|0.041505|0.047274|0.042529|0.088328|0.088303|0.090521|0.090525|0.124192|0.214615|0.500000| |1.556641|1.685785|1.896646|0.055392|1.803095|3.011048|2.490281|1.700835|1.554919|1.488928|2.124710|2.316904|1.817931|1.486923|1.945589|2.830456|1.983901|2.961860|3.436626|2.433892|19.387441|3.566772|4.089114|5.630205|4.961767|5.651916|8.912118|17.713640|8.925735|2.370024|0.041785|0.044706|0.040382|0.044500|0.047884|0.052580|0.038681|0.047815|0.055847|0.050289|0.106925|0.093607|0.097139|0.112217|0.107643|0.124147|0.214619|0.500000| |1.908067|2.084001|2.436226|0.072728|2.305126|3.756057|3.234293|2.164238|1.938754|1.828645|2.620168|2.923368|2.301065|1.838377|2.382800|3.656834|2.466698|3.658928|4.460409|3.273177|28.235933|5.576660|7.000111|8.910206|5.656625|4.960409|5.648144|8.932475|17.693918|2.860139|0.051152|0.055335|0.048546|0.054087|0.058798|0.069275|0.046783|0.059255|0.072863|0.062984|0.173886|0.129436|0.143885|0.214424|0.124182|0.107646|0.124194|0.215979|0.500000| |4.360850|6.000513|6.378644|0.130634|6.619452|15.489885|6.174724|3.851313|3.149679|2.832603|4.148258|5.049609|4.059545|2.856159|3.546701|9.627697|9.531748|8.389656|6.340510|4.885082|25.037696|2.880121|2.384826|2.090996|1.942025|1.743039|1.672180|1.763289|1.970126|25.927088|0.121782|0.102271|0.108138|0.214211|0.141197|0.108284|0.068772|0.130424|0.119362|0.093476|0.081260|0.079301|0.064175|0.065196|0.055004|0.045781|0.042925|0.046636|0.056507|0.500000| |3.437976|4.588074|4.701439|0.105222|4.396603|8.931933|4.595203|2.938045|2.490407|2.292636|3.349021|3.933243|3.213200|2.303313|2.919742|8.012083|9.721350|10.498318|6.843595|4.656349|23.290020|2.864760|2.340954|2.101949|1.982612|1.796147|1.719353|1.794376|1.980263|25.954056|0.092248|0.083868|0.089269|0.153366|0.121890|0.084911|0.056939|0.100337|0.095542|0.077842|0.081610|0.081610|0.062667|0.062662|0.056191|0.047458|0.044316|0.047383|0.056066|0.319326|0.500000|
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