Version2.1 2021-01-13T19:59:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 01-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)Cc2c(nc3c(cnn3c2C)C(=O)Nc4c(nc(s4)NC)C(=O)N)C C33271849 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)Cc2c(nc3c(cnn3c2C)C(=O)Nc4c(nc(s4)NC)C(=O)N)C C01[X(C22H23N7O2S1)] 159 C1 530 CNc1sc(c(n1)C(=O)N)NC(=O)c1cnn2c1nc(C)c(c2C)Cc1ccc(cc1)C CNc1sc(c(n1)C(=O)N)NC(=O)c1cnn2c1nc(C)c(c2C)Cc1ccc(cc1)C CNc1sc(NC(=O)c2cnn3c(C)c(Cc4ccc(C)cc4)c(C)nc23)c(n1)C(N)=O InChIKey=VOIDQMRNDZHYIX-UHFFFAOYSA-N InChI=1S/C22H23N7O2S/c1-11-5-7-14(8-6-11)9-15-12(2)26-19-16(10-25-29(19)13(15)3)20(31)28-21-17(18(23)30)27-22(24-4)32-21/h5-8,10H,9H2,1-4H3,(H2,23,30)(H,24,27)(H,28,31) InChI=1/C22H23N7O2S/c1-11-5-7-14(8-6-11)9-15-12(2)26-19-16(10-25-29(19)13(15)3)20(31)28-21-17(18(23)30)27-22(24-4)32-21/h5-8,10H,9H2,1-4H3,(H2,23,30)(H,24,27)(H,28,31)/f/h24,28H,23H2 Cc1ccc(cc1)Cc2c(nc3c(cnn3c2C)C(=O)Nc4c(nc(s4)NC)C(=O)N)C C01[X(C22H23N7O2S1)] 159 C01 530 CNc1sc(c(n1)C(=O)N)NC(=O)c1cnn2c1nc(C)c(c2C)Cc1ccc(cc1)C CNc1sc(c(n1)[C]([NH2])=O)NC(=O)[C]1[CH][N][N]2[C]1[N][C]([C](=C2C)C[C]1[CH][CH][C]([CH][CH]1)C)C CNc1sc(NC(=O)[C]2[CH][N]N3[C]2[N][C](C)C(=C3C)C[C]4[CH][CH][C](C)[CH][CH]4)c(n1)C(N)=O InChIKey=VOIDQMRNDZHYIX-UHFFFAOYSA-N InChI=1S/C22H23N7O2S/c1-11-5-7-14(8-6-11)9-15-12(2)26-19-16(10-25-29(19)13(15)3)20(31)28-21-17(18(23)30)27-22(24-4)32-21/h5-8,10H,9H2,1-4H3,(H2,23,30)(H,24,27)(H,28,31) InChI=1/C22H23N7O2S/c1-11-5-7-14(8-6-11)9-15-12(2)26-19-16(10-25-29(19)13(15)3)20(31)28-21-17(18(23)30)27-22(24-4)32-21/h5-8,10H,9H2,1-4H3,(H2,23,30)(H,24,27)(H,28,31)/f/h24,28H,23H2 3147.0100841605 -1774.9094872 1-A 25265.8553 118 412 530 |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|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| -91.97517 -20.52122 -20.51746 -15.67470 -15.59473 -15.59103 -15.58398 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2323.27 2332.05 2336.40 2348.12 2348.61 2348.70 2360.48 2374.73 2378.07 2391.04 2392.53 2434.64 2435.89 2486.47 2511.09 2523.86 2548.96 2559.11 2616.57 2625.61 2657.54 2738.43 2798.76 4608.59 4613.80 4623.07 4656.21 4665.65 4684.38 4700.07 4715.74 4720.92 4725.93 4749.21 4779.54 4800.82 4807.93 4826.32 4828.56 4837.76 4867.01 4929.96 5491.56 5531.45 5541.19 5726.27 0.467284 0.496232 0.497177 0.401832 -1774.442203 -1774.413255 -1774.412311 -1774.507655 3.197853D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE Cc1ccc(cc1)Cc2c(nc3c(cnn3c2C)C(=O)Nc4c(nc(s4)NC)C(=O)N)C C33271849 RHF 6-31G(d) (6D,10F) C1 449.163395 |X|Y|Z| 48.755403 32.877623 147.674711 61.859978 23 6 7 16 17 5 1 |36.858105| |12.608193|36.858105| |7.532767|13.751216|36.858105| |4.999325|7.877797|13.718420|36.858105| |4.396948|6.751224|7.890950|13.748288|36.858105| |5.013883|7.889124|6.929821|8.008510|13.673956|36.858105| |7.546799|13.680157|8.014328|6.916332|7.881725|13.795971|36.858105| |3.253309|4.384512|4.972731|7.449475|12.497722|7.564457|5.011871|36.858105| |2.840351|3.642153|4.332101|6.294267|7.376674|4.998508|3.836392|12.560794|36.858105| |2.651310|3.296902|3.811139|5.055638|5.626308|4.292337|3.452820|7.423627|13.178657|36.858105| |2.334329|2.795706|3.226019|4.033697|4.166733|3.351452|2.845506|5.048600|7.890096|14.734899|53.358707| |2.184827|2.584167|3.023496|3.752041|3.730824|2.990295|2.581976|4.496421|6.996797|8.437221|19.337346|36.858105| |1.927203|2.216970|2.558685|3.030964|2.957304|2.463725|2.190487|3.403670|4.668119|5.269893|10.336159|13.681845|36.858105| |1.879889|2.153914|2.499706|2.951721|2.843785|2.364293|2.113336|3.262764|4.338756|4.352887|7.338058|8.654039|13.505724|36.858105| |2.045892|2.384421|2.808435|3.417375|3.291407|2.662020|2.343755|3.874853|5.298765|4.779117|7.379437|8.442042|8.408209|14.652298|53.358707| |2.275207|2.723078|3.243723|4.148189|4.087504|3.173118|2.711105|5.086936|8.204950|7.202496|11.047771|14.035550|8.679810|9.093398|19.191159|53.358707| |2.574686|3.192377|3.854394|5.303967|5.457371|3.953042|3.234251|7.550205|14.015625|7.947842|9.295378|7.964846|5.426708|5.581276|10.814397|19.017737|36.858105| |2.528872|3.093640|3.708450|4.887191|4.891037|3.695971|3.102620|6.154992|7.417392|4.958166|6.055846|5.136171|4.162162|4.712811|9.356061|10.712519|12.691591|36.858105| |1.760141|1.987001|2.247325|2.576902|2.523456|2.171780|1.964250|2.820764|3.625940|4.259816|8.106791|7.446347|12.993119|7.321511|7.037414|7.153951|3.898054|3.159137|36.858105| |1.761871|1.984261|2.216825|2.522235|2.500072|2.181446|1.975591|2.773886|3.500983|4.342720|8.341299|6.385499|8.069343|5.173237|5.613289|6.082905|3.547898|2.854968|15.870937|73.516695| |1.598493|1.777291|1.996571|2.243732|2.179142|1.903256|1.746063|2.395188|2.958782|3.294537|5.722783|5.125279|7.981026|6.484711|6.153066|5.708247|3.237367|2.784848|13.895059|15.107875|53.358707| |1.464403|1.607184|1.780551|1.964620|1.914551|1.704224|1.580459|2.073747|2.480136|2.763481|4.623645|3.835421|5.143495|4.427858|4.642480|4.404670|2.640724|2.320737|7.814374|12.147495|18.873863|36.858105| |1.347493|1.464527|1.613247|1.759427|1.709800|1.535924|1.436279|1.835507|2.149141|2.333605|3.763707|3.101615|3.963841|3.717012|4.036279|3.743635|2.300428|2.082796|5.158241|8.186556|10.688695|14.120142|36.858105| |1.257122|1.355039|1.477398|1.594124|1.555151|1.414499|1.331460|1.655320|1.904126|2.073959|3.284585|2.612803|3.168173|2.947414|3.340092|3.169898|2.001159|1.821942|4.005489|6.876733|7.128386|8.196061|13.696191|53.358707| |1.280143|1.380783|1.499429|1.617385|1.585771|1.447636|1.361627|1.686736|1.939138|2.151172|3.425829|2.655708|3.162257|2.829891|3.238087|3.155018|2.003557|1.799643|4.119786|7.565543|6.830668|7.826773|8.690872|20.394187|36.858105| |1.430672|1.561878|1.707740|1.867019|1.837245|1.659727|1.545337|1.974062|2.320679|2.657552|4.399913|3.380522|4.112590|3.413649|3.821663|3.819903|2.376767|2.070880|6.009873|12.157191|9.373654|10.906726|7.499955|10.064757|10.839116|388.023441| |1.203834|1.289395|1.387043|1.483220|1.459969|1.347610|1.274595|1.542272|1.745363|1.933066|3.019137|2.287532|2.625425|2.367743|2.785797|2.746850|1.780993|1.610003|3.274654|6.175125|5.071362|5.050533|5.421591|11.083468|13.934737|50.062920|53.358707| |1.116693|1.187657|1.273127|1.351269|1.326414|1.230712|1.171094|1.392520|1.558661|1.699464|2.610698|1.986919|2.256597|2.093208|2.496010|2.437831|1.597210|1.465885|2.704787|4.959875|4.197612|3.965223|4.553190|9.235115|7.862988|33.479142|17.899630|36.858105| |1.319009|1.430965|1.581171|1.722184|1.664575|1.492092|1.398056|1.785240|2.079357|2.195990|3.476065|2.931417|3.729728|3.798848|4.144052|3.692316|2.273047|2.110414|4.385042|6.656760|8.719343|7.653284|12.916002|10.425330|5.334354|34.051017|5.392394|3.659444|36.858105| |1.388853|1.515898|1.689204|1.854928|1.785188|1.584357|1.477882|1.926264|2.267239|2.358073|3.738413|3.262442|4.265034|4.648872|4.920220|4.201545|2.537735|2.374334|4.718644|6.774779|9.402241|6.640915|8.079693|7.205601|4.187211|29.618569|4.426612|2.989415|15.672642|73.516695| |1.214402|1.306112|1.431899|1.543196|1.493006|1.352064|1.275739|1.588289|1.816378|1.901966|2.946801|2.431185|2.956097|3.031747|3.460581|3.115565|1.968988|1.857592|3.359898|5.329774|6.030942|5.230209|8.003981|9.422559|4.748746|27.757197|5.165608|3.781814|14.203945|15.097305|53.358707| |2.755044|3.411847|3.725169|4.648440|5.465255|4.622858|3.714050|6.415997|7.432858|12.643984|10.913922|5.261625|3.901882|3.282116|4.723501|6.246208|5.035196|3.715684|3.486342|6.672320|3.797917|2.446779|2.091303|2.594149|2.005951|17.475116|2.504984|1.620739|1.946555|3.639429|2.331534|36.858105| |17.536724|8.839869|5.978652|4.333212|3.949509|4.550970|6.565929|3.012121|2.670618|2.568944|3.099806|2.105037|1.864771|1.797559|2.628322|2.928038|2.397286|2.309545|1.725344|3.101983|2.130622|1.444142|1.327563|1.695278|1.275039|10.139499|1.639867|1.116769|1.291207|2.401993|1.620441|2.740540|0.500000| |17.551372|8.836056|5.778306|4.249026|3.939960|4.630370|6.838086|3.013720|2.598925|2.404011|2.890999|2.003414|1.779146|1.748914|2.594823|2.858044|2.379409|2.381255|1.627301|2.889102|2.024418|1.367090|1.264612|1.609551|1.201558|9.489219|1.541972|1.054783|1.242478|2.324956|1.563806|2.491148|0.302249|0.500000| |17.578909|8.837601|7.209366|4.730335|3.937896|4.171346|5.573353|3.003615|2.710615|2.531879|3.090040|2.157117|1.923657|1.890417|2.794036|3.067946|2.517881|2.496285|1.757770|3.108340|2.188039|1.473074|1.360599|1.725779|1.286286|10.177460|1.643755|1.123455|1.337506|2.507698|1.678438|2.571531|0.301957|0.301760|0.500000| |6.972318|8.928360|17.701874|8.944068|5.637943|4.980378|5.672363|4.065753|3.795999|3.421336|4.111272|2.897626|2.511195|2.475716|3.749509|4.219199|3.547958|3.463254|2.219713|3.866939|2.715117|1.783641|1.624781|2.024873|1.503859|12.102453|1.891702|1.280469|1.599700|3.040765|1.976102|3.280398|0.156044|0.148221|0.220425|0.500000| |4.092234|5.637785|8.956879|17.726289|8.909011|5.666489|4.975521|6.859435|7.018734|5.475719|6.153208|4.388660|3.498506|3.452010|5.568388|6.854618|6.475045|5.828728|2.888024|4.926612|3.404683|2.153589|1.918894|2.339209|1.733995|14.306738|2.143175|1.430898|1.887322|3.651334|2.282343|4.577724|0.100848|0.098440|0.113038|0.217823|0.500000| |4.097418|5.632273|4.979361|5.671698|8.900381|17.689533|8.962249|7.057278|4.635428|4.072805|4.346233|2.831854|2.347466|2.245297|3.416258|4.050879|3.663665|3.425540|2.087080|3.749862|2.492891|1.648751|1.487760|1.872256|1.411118|11.489099|1.794849|1.204197|1.442087|2.712560|1.782953|4.540498|0.107087|0.109607|0.096090|0.107952|0.124203|0.500000| |7.001889|8.901475|5.673931|4.972619|5.628385|8.958251|17.692303|4.101614|3.231945|2.982319|3.415622|2.282585|1.967305|1.897806|2.832901|3.229610|2.771453|2.679448|1.788443|3.214295|2.180657|1.464036|1.337550|1.699114|1.278595|10.250915|1.639367|1.110443|1.300951|2.432172|1.625094|3.265518|0.182920|0.197788|0.140640|0.124329|0.107873|0.217431|0.500000| |3.041273|3.984490|4.434817|6.194162|8.921783|6.426198|4.522589|17.586711|8.916810|5.576077|5.744269|4.019488|3.163259|3.154807|5.216870|6.506643|7.181420|7.045791|2.614326|4.498369|3.084731|1.966095|1.760145|2.158872|1.603187|13.168956|1.996131|1.332920|1.732712|3.341744|2.108939|4.792425|0.077125|0.080307|0.078629|0.103287|0.163162|0.174252|0.105817|0.500000| |3.038459|3.977272|4.213918|5.643714|8.944094|7.281463|4.784000|17.582928|8.954767|7.025056|6.535984|4.091123|3.157875|2.961386|4.616140|5.914459|5.776921|4.764980|2.697381|4.819043|3.114258|2.006711|1.775059|2.197924|1.657900|13.819816|2.077870|1.375622|1.711578|3.250798|2.080453|7.177277|0.080051|0.079069|0.076795|0.096972|0.141703|0.221229|0.113846|0.308242|0.500000| |1.728706|1.950394|2.239684|2.580535|2.476626|2.101946|1.906099|2.781895|3.509593|3.496865|5.673967|5.856967|8.510745|17.766302|12.700139|8.335132|4.357076|3.982046|6.307665|8.055407|9.102762|4.642580|4.082158|4.285606|2.925428|24.146658|3.296681|2.166385|4.444420|10.433710|4.731753|2.773992|0.045968|0.044939|0.048547|0.062238|0.082597|0.055659|0.047977|0.075836|0.070881|0.500000| |2.232458|2.667160|3.082290|3.865647|3.994880|3.200463|2.714109|5.071032|5.907511|4.318416|5.473980|4.714363|4.014910|4.695273|9.242023|9.433007|8.941121|17.572423|3.078178|4.908474|3.756234|2.305375|2.085068|2.478308|1.788410|14.522176|2.176316|1.459440|2.131542|4.284635|2.559662|3.332230|0.057165|0.059139|0.061084|0.080519|0.121836|0.085100|0.066642|0.165106|0.117673|0.113071|0.500000| |2.503803|3.004353|3.674313|4.653433|4.298014|3.323819|2.908103|4.867982|5.791202|4.298603|5.520868|4.826385|4.140713|4.922090|9.915342|9.822610|8.967490|17.603480|3.148840|4.976687|3.860667|2.356455|2.132926|2.525169|1.816300|14.733249|2.202846|1.480623|2.190607|4.430087|2.624350|3.300819|0.063266|0.065220|0.070068|0.099161|0.161169|0.084215|0.069957|0.146232|0.108083|0.118266|0.303889|0.500000| |2.782078|3.476395|4.141991|5.551800|5.754319|4.293292|3.536423|7.083526|6.965888|4.582431|5.335722|4.211989|3.447064|3.741380|6.760290|7.773579|8.872742|17.674450|2.738750|4.512066|3.308457|2.071203|1.872900|2.261487|1.649486|13.396983|2.030104|1.364275|1.889012|3.726354|2.290813|3.644591|0.069462|0.073403|0.075481|0.104373|0.173431|0.109453|0.083859|0.256017|0.145787|0.090390|0.299783|0.300853|0.500000| |1.576944|1.750589|1.974376|2.217037|2.138927|1.862912|1.712634|2.348721|2.886144|3.097631|5.214697|4.828260|7.456285|7.378920|6.691117|5.772146|3.253735|2.878734|9.157725|10.779734|25.955951|9.588537|7.446017|6.609090|4.363987|37.387009|4.528881|2.868638|7.437877|17.040913|6.660784|2.597520|0.042633|0.040888|0.044241|0.055068|0.069127|0.049670|0.043609|0.062570|0.061691|0.245055|0.080026|0.082864|0.069118|0.500000| |1.227411|1.312755|1.408425|1.501679|1.478950|1.369621|1.298087|1.555129|1.754927|1.961634|3.058514|2.277521|2.572171|2.287742|2.715112|2.714833|1.771578|1.592143|3.205016|6.235657|4.770958|4.562438|4.563522|8.234457|9.509860|48.570228|26.040461|9.159203|3.433601|5.189953|4.416266|1.890588|0.034266|0.032021|0.034158|0.039172|0.044117|0.037229|0.034115|0.040851|0.042907|0.064054|0.043674|0.044335|0.041148|0.085968|0.500000| |1.084128|1.154500|1.237419|1.316627|1.295726|1.201529|1.140727|1.366837|1.528860|1.653974|2.534280|1.946384|2.220535|2.088710|2.489243|2.408779|1.576788|1.456319|2.633422|4.742059|4.142717|3.885465|4.651616|9.481063|7.027658|30.700415|12.490684|17.629706|3.865309|5.532088|5.649436|1.568140|0.030025|0.028525|0.030283|0.034524|0.038754|0.032720|0.030055|0.036539|0.037489|0.060670|0.040542|0.040853|0.037583|0.079996|0.181164|0.500000| |1.075150|1.139448|1.214411|1.283618|1.264018|1.180267|1.126055|1.322856|1.468804|1.602052|2.438800|1.834100|2.048235|1.897889|2.291804|2.256866|1.493782|1.373108|2.420470|4.494630|3.650985|3.320763|3.650012|6.720869|5.761492|28.437037|12.573768|17.608454|3.033868|4.551753|4.251575|1.544940|0.029958|0.028254|0.029995|0.033877|0.037539|0.032163|0.029772|0.035162|0.036462|0.054098|0.037947|0.038394|0.035703|0.069371|0.229274|0.301173|0.500000| |1.123260|1.190663|1.279551|1.352295|1.317963|1.221555|1.167410|1.374799|1.537691|1.668651|2.557361|1.955138|2.222551|2.078985|2.481692|2.412388|1.581155|1.457109|2.640445|4.782024|4.126641|3.854285|4.516969|8.950158|6.901376|30.946612|12.233864|17.532829|3.735166|5.405019|5.365504|1.586670|0.031189|0.029438|0.031517|0.035938|0.039874|0.033063|0.030716|0.036561|0.037540|0.060063|0.040142|0.041151|0.037683|0.079341|0.202399|0.301107|0.299228|0.500000| |1.168686|1.252174|1.365198|1.464322|1.420754|1.294688|1.225032|1.505946|1.710766|1.803613|2.784527|2.256677|2.698576|2.703052|3.126697|2.868919|1.831852|1.721989|3.109132|5.086327|5.421974|4.919083|7.546062|11.033509|5.283454|28.264292|5.881829|4.516859|9.355361|10.821770|26.096832|1.644667|0.031949|0.030730|0.032922|0.038414|0.043923|0.034923|0.031957|0.040696|0.040484|0.083816|0.048287|0.049356|0.043658|0.116267|0.099727|0.142512|0.100723|0.132225|0.500000| |1.187700|1.274663|1.397078|1.502115|1.450644|1.314981|1.243185|1.540328|1.750837|1.809899|2.772826|2.295194|2.754071|2.903149|3.370157|2.999558|1.910316|1.828730|3.018771|4.769352|5.239053|4.251622|5.780557|6.924540|3.805879|23.252546|4.325015|3.212566|9.444792|13.665013|26.090015|1.627437|0.032248|0.031298|0.033567|0.039426|0.045342|0.035371|0.032340|0.042006|0.041051|0.093577|0.051647|0.053023|0.046081|0.120800|0.077198|0.097564|0.075865|0.093240|0.306580|0.500000| |3.232484|4.129544|4.465030|5.550974|6.648756|5.721504|4.554034|6.713476|6.740669|8.844217|8.236916|4.426993|3.405636|2.963362|4.317165|5.552382|4.635434|3.587873|3.055341|5.759467|3.422323|2.227629|1.931536|2.410421|1.855584|15.876510|2.332519|1.523646|1.812833|3.387840|2.189882|17.579400|0.089923|0.079717|0.082383|0.105807|0.142777|0.149809|0.108538|0.135258|0.202917|0.070626|0.087610|0.089840|0.101030|0.065767|0.048976|0.040879|0.040463|0.041691|0.042960|0.042660|0.500000| |2.524102|3.017177|3.268135|3.875008|4.267698|3.763587|3.201813|4.727821|5.540746|8.997486|10.682914|5.057099|3.935721|3.198363|4.415581|5.639848|4.221913|3.205759|3.712393|7.469513|3.992342|2.607152|2.202182|2.751424|2.159635|19.170773|2.705091|1.731622|2.012919|3.718166|2.405649|17.644371|0.070831|0.063383|0.066166|0.082427|0.108002|0.102665|0.079967|0.105183|0.142150|0.075797|0.081289|0.081340|0.085962|0.074296|0.057257|0.046209|0.045930|0.046948|0.047417|0.046283|0.299331|0.500000| |2.582416|3.166825|3.337043|4.083812|5.062426|4.546445|3.577808|6.317642|6.538958|8.880368|8.503702|4.515299|3.477137|3.000249|4.339377|5.576464|4.574996|3.523604|3.136923|5.971780|3.489011|2.273200|1.963484|2.451530|1.893571|16.292318|2.381895|1.547832|1.834935|3.421832|2.213545|17.536454|0.071316|0.066154|0.066310|0.081212|0.109210|0.132778|0.089575|0.136029|0.226066|0.071450|0.090355|0.085371|0.097549|0.066685|0.049807|0.041812|0.041156|0.041875|0.043470|0.043037|0.301977|0.300792|0.500000| 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