Version2.2 2021-02-10T15:35:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 15-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(cc(c1)n2c3c(cn2)c(=O)n(cn3)CC(=O)N[C@H]4CCS(=O)(=O)C4)C C22879266 RHF 6-31G(d) (6D,7F) Cc1cc(cc(c1)n2c3c(cn2)c(=O)n(cn3)CC(=O)N[C@H]4CCS(=O)(=O)C4)C C01[X(C19H21N5O4S1)] 144 C1 481 O=C(Cn1cnc2c(c1=O)cnn2c1cc(C)cc(c1)C)N[C@H]1CCS(=O)(=O)C1 O=C(Cn1cnc2c(c1=O)cnn2c1cc(C)cc(c1)C)N[C@H]1CCS(=O)(=O)C1 Cc1cc(C)cc(c1)n2ncc3C(=O)N(CC(=O)N[C@H]4CC[S](=O)(=O)C4)C=Nc23 InChIKey=UENCGCLSCSVFOV-AWEZNQCLSA-N InChI=1S/C19H21N5O4S/c1-12-5-13(2)7-15(6-12)24-18-16(8-21-24)19(26)23(11-20-18)9-17(25)22-14-3-4-29(27,28)10-14/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,22,25)/t14-/m0/s1 InChI=1/C19H21N5O4S/c1-12-5-13(2)7-15(6-12)24-18-16(8-21-24)19(26)23(11-20-18)9-17(25)22-14-3-4-29(27,28)10-14/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,22,25)/t14-/m0/s1/f/h22H Cc1cc(cc(c1)n2c3c(cn2)c(=O)n(cn3)CC(=O)N[C@H]4CCS(=O)(=O)C4)C C01[X(C19H21N5O4S1)] 144 C01 481 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2347.29 2348.18 2350.36 2353.63 2366.42 2375.87 2389.94 2463.62 2496.29 2500.39 2597.06 2613.47 2622.69 2772.05 2828.99 4611.73 4612.46 4641.23 4688.24 4688.61 4704.98 4713.52 4724.95 4725.54 4728.74 4744.96 4745.80 4803.38 4817.46 4821.03 4832.61 4902.53 4905.08 4909.09 4971.76 5490.25 0.426415 0.451245 0.452189 0.364808 -1700.473683 -1700.448853 -1700.447909 -1700.535290 2.930773D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE Cc1cc(cc(c1)n2c3c(cn2)c(=O)n(cn3)CC(=O)N[C@H]4CCS(=O)(=O)C4)C C22879266 RHF 6-31G(d) (6D,10F) C1 415.131426 |X|Y|Z| 120.186172 35.982543 50.040287 60.037424 23 6 7 16 17 5 1 |36.858105| |12.606271|36.858105| |7.549060|13.779670|36.858105| |4.994561|7.858499|13.660838|36.858105| |4.432502|6.836093|7.968673|13.788700|36.858105| |5.040127|7.946187|6.937671|7.945426|13.705851|36.858105| |7.581249|13.670503|7.967368|6.834054|7.903692|13.818445|36.858105| |3.851946|5.140175|4.568912|5.167024|7.880721|13.380016|7.829091|53.358707| |3.502049|4.296124|3.707621|3.941853|5.247815|7.617727|6.200210|19.380934|36.858105| |2.818270|3.334076|3.013738|3.264755|4.218859|5.309875|4.382874|11.854901|13.822524|36.858105| |2.713095|3.285284|3.093458|3.502857|4.681540|5.485905|4.211822|12.170180|8.623550|13.446051|36.858105| |3.139979|4.012573|3.832332|4.534527|6.683310|7.924338|5.306809|19.094059|8.594159|8.559503|14.770896|53.358707| |2.462200|2.784537|2.518804|2.659820|3.245282|3.902579|3.485187|7.328638|7.838383|13.339168|7.233655|7.131647|36.858105| |2.136214|2.382497|2.197468|2.328707|2.782212|3.201402|2.879548|5.688263|5.328873|8.032099|5.979250|5.915988|15.797504|73.516695| |2.585549|2.849596|2.517230|2.578937|3.062177|3.743912|3.549517|6.548997|7.227852|8.132479|5.087739|5.785717|13.558474|14.946484|53.358707| |3.092195|3.409342|2.908560|2.911282|3.447170|4.410428|4.374268|7.434632|8.639390|7.125997|4.723784|5.908935|7.836375|9.634949|18.991928|36.858105| |3.752380|4.361399|3.600718|3.604570|4.426258|6.204825|6.120515|10.726698|13.986990|7.815594|5.384081|7.330139|6.595593|8.281282|10.995342|14.952975|53.358707| |2.229053|2.382297|2.131411|2.161812|2.484105|2.918142|2.836920|4.782348|4.650762|5.146386|3.772629|4.396456|7.751583|12.498976|17.724053|7.800193|7.094375|36.858105| |2.029867|2.172369|1.985637|2.032018|2.312033|2.629356|2.525311|4.202541|3.897253|4.257542|3.315958|3.923699|5.854004|10.258286|10.492166|5.795321|5.837628|12.479057|36.858105| |2.015284|2.128765|1.946206|1.971065|2.206163|2.488809|2.433205|3.848117|3.482654|3.590247|2.881021|3.532393|4.498464|7.618794|8.006522|5.224759|5.422632|8.024758|15.871179|73.516695| |1.860751|2.012270|1.873450|1.948942|2.226544|2.476645|2.323177|3.988686|3.580368|4.129854|3.356079|3.880337|5.671742|11.313482|8.282517|4.557729|4.996845|7.838238|14.128863|15.033761|53.358707| |1.703029|1.837225|1.737768|1.815678|2.047102|2.219381|2.078583|3.478375|2.994152|3.344425|2.871501|3.413322|4.153326|8.069197|5.869780|3.586638|4.158027|5.021559|7.818705|12.143034|17.982403|36.858105| |1.650704|1.758498|1.658271|1.713992|1.907929|2.068574|1.969842|3.181988|2.723028|2.948422|2.538196|3.079526|3.585141|6.750495|5.299984|3.363470|3.882769|4.698238|7.406907|13.522889|12.693008|17.625710|0.500000| |1.530986|1.649998|1.576726|1.656347|1.857924|1.984273|1.849802|3.093988|2.586444|2.937998|2.636477|3.123221|3.552328|7.262139|4.722334|2.907979|3.486455|3.922508|5.138005|8.019258|10.528144|12.415775|0.246483|36.858105| |1.428021|1.535571|1.483891|1.561802|1.731402|1.817410|1.696435|2.774950|2.265320|2.503175|2.303974|2.799411|2.877590|5.635937|3.853497|2.488155|3.062422|3.086134|3.910521|6.608924|6.919733|7.788401|0.193206|12.458358|36.858105| |1.538670|1.671692|1.627854|1.728428|1.922021|1.998028|1.845353|3.036384|2.464371|2.677347|2.470560|3.041073|2.986431|5.613176|4.006665|2.659160|3.329923|3.058161|3.887895|6.765799|6.543861|7.123838|0.171776|7.214732|10.615775|388.023441| |1.477246|1.589483|1.551948|1.634109|1.788866|1.849085|1.730787|2.749151|2.210300|2.331157|2.155277|2.714189|2.552069|4.674975|3.521385|2.414906|3.045810|2.698610|3.388652|6.241460|5.274677|5.352538|0.148480|5.094712|7.178839|94.329025|73.516695| |1.526086|1.675932|1.651641|1.779498|1.988979|2.034553|1.848296|3.099785|2.462180|2.708323|2.585144|3.178950|2.933011|5.549061|3.776934|2.513649|3.230614|2.775100|3.329862|5.628761|5.540760|5.241336|0.123106|5.688547|7.227293|94.208935|13.607546|73.516695| |1.768095|1.931932|1.850497|1.957380|2.213528|2.361334|2.177296|3.673207|3.107802|3.399142|2.976245|3.599088|3.960500|7.295668|5.473385|3.536826|4.271395|4.198120|5.880893|9.988173|10.391909|12.352237|0.246568|7.715102|7.123529|75.345829|12.704415|12.833451|36.858105| |3.779532|5.010512|7.561614|12.607039|7.567127|5.024139|4.431839|5.255227|3.109882|2.723279|2.968573|5.004310|2.283118|3.647104|2.989493|2.411569|3.889745|1.885852|1.804192|3.122661|2.389651|1.663541|0.043686|1.537781|1.469297|11.592589|2.756677|3.015367|1.804230|36.858105| |17.549300|8.839817|5.835573|4.266486|3.971336|4.636142|6.817004|5.064974|3.429059|2.799808|2.692390|4.192834|2.461421|3.809372|3.513496|3.055932|4.969269|2.236325|2.004649|3.513080|2.497925|1.666540|0.044882|1.505409|1.395734|10.575673|2.528290|2.618850|1.708174|3.322303|0.500000| |17.543805|8.847069|5.931361|4.304945|3.976627|4.598026|6.673134|5.006868|3.502815|2.801745|2.624274|4.037486|2.496741|3.835090|3.662419|3.291238|5.379509|2.336392|2.136611|3.821139|2.630861|1.769771|0.047980|1.575328|1.470062|11.290923|2.725906|2.773338|1.837347|3.357412|0.302200|0.500000| |17.583574|8.837447|7.241373|4.735185|3.966338|4.185593|5.579914|4.451730|2.965731|2.461864|2.408797|3.771527|2.174079|3.406941|3.079755|2.644044|4.247142|1.983280|1.831187|3.245384|2.305741|1.567876|0.042328|1.420211|1.335640|10.236279|2.471201|2.546123|1.632579|3.810159|0.301747|0.301728|0.500000| |7.006929|8.951487|17.691422|8.917819|5.664805|4.983430|5.658135|4.942424|3.073460|2.575889|2.637220|4.306818|2.208470|3.477297|3.020339|2.533791|4.131307|1.918277|1.802719|3.164656|2.320536|1.595772|0.042563|1.456042|1.380402|10.740011|2.580640|2.721056|1.696358|7.049795|0.150585|0.154324|0.222831|0.500000| |3.547467|4.936540|5.648521|8.902999|17.762249|8.936592|5.647758|9.923035|4.976849|4.303106|5.100585|10.099231|3.287777|5.097177|4.086723|3.258267|5.494508|2.446483|2.306346|3.878358|3.084270|2.099265|0.053819|1.923825|1.798471|14.284795|3.294831|3.758038|2.292995|6.968083|0.090510|0.090596|0.090299|0.124180|0.500000| |7.035742|8.892117|5.659669|4.935258|5.635054|8.941839|17.762019|9.754953|6.658548|4.602505|4.156880|6.667910|3.757511|5.429776|5.408191|5.107842|9.948638|3.146423|2.719037|4.649034|3.335568|2.156428|0.057036|1.904809|1.728726|13.225452|3.097095|3.272906|2.219677|3.546887|0.195622|0.187668|0.140864|0.124316|0.124399|0.500000| |2.379060|2.819572|2.711929|3.073141|3.935255|4.311048|3.451736|8.232210|5.848766|8.480108|17.803416|12.620825|6.126799|10.350116|5.883409|3.872676|5.689731|3.425150|3.077164|4.733486|4.388387|2.800289|0.068265|2.656692|2.322220|17.464079|3.770842|4.654258|2.879540|2.709527|0.065885|0.063809|0.059674|0.065560|0.121957|0.094399|0.500000| |3.018175|3.195937|2.719584|2.661645|3.039122|3.768978|3.916028|5.875258|5.952448|5.086605|3.731239|4.791975|5.673333|7.832305|12.588258|17.739323|12.820951|7.470779|5.841421|10.266365|5.895155|3.489211|0.094367|2.797566|2.420784|18.289213|4.244942|4.235299|3.394968|2.232431|0.082795|0.091679|0.072098|0.066981|0.079207|0.127596|0.088348|0.500000| |2.282100|2.385654|2.108335|2.099329|2.372447|2.798279|2.810967|4.433740|4.216810|4.338897|3.294179|3.989555|5.752658|9.131050|12.469006|7.509319|6.836314|17.663500|9.008083|13.627949|7.900835|4.202692|0.115653|3.354989|2.744068|19.358698|4.406291|4.372829|3.602482|1.826389|0.063962|0.067283|0.056260|0.053020|0.063918|0.088161|0.082791|0.237371|0.500000| |2.070356|2.208671|1.991488|2.028480|2.326019|2.702401|2.611266|4.439416|4.167728|4.862419|3.706909|4.232875|7.446701|14.088296|12.535109|5.866099|5.947015|17.667812|8.781677|10.659547|9.902361|4.712253|0.120671|3.964539|3.048988|20.667391|4.510320|4.758123|3.814118|1.784966|0.058258|0.059527|0.051504|0.049996|0.064162|0.079924|0.096509|0.151737|0.300454|0.500000| |1.871473|2.041706|1.904697|1.997911|2.307792|2.571118|2.377662|4.234535|3.805597|4.661606|3.788930|4.226909|6.788444|15.614418|8.716842|4.535796|5.075616|7.561897|9.452477|10.889790|25.943957|8.994625|0.180976|7.174584|4.693398|31.279025|6.191283|7.096959|6.371845|1.798112|0.051518|0.053462|0.047264|0.047939|0.065813|0.069501|0.103023|0.114306|0.149844|0.219487|0.500000| |1.464538|1.564416|1.488748|1.552212|1.730305|1.855125|1.747990|2.877043|2.401927|2.715855|2.438236|2.898825|3.299864|6.798523|4.446673|2.736320|3.261662|3.827811|4.848855|7.601067|9.283729|8.754361|0.216205|17.595727|8.761800|37.488859|7.434199|7.750327|5.557668|1.440590|0.040246|0.041862|0.037776|0.038319|0.049452|0.050326|0.068400|0.073985|0.092592|0.111109|0.177979|0.500000| |1.554652|1.690357|1.621300|1.718573|1.945221|2.071459|1.905900|3.272903|2.721250|3.181970|2.902333|3.373315|3.848583|8.207367|4.844881|2.936062|3.568328|3.866303|4.742011|7.128879|9.705064|8.807870|0.173927|17.539142|8.835510|45.469952|7.879046|10.532045|6.821959|1.597075|0.042525|0.044115|0.040025|0.041431|0.056502|0.054262|0.082892|0.076572|0.090136|0.111073|0.215286|0.301582|0.500000| |1.375955|1.466395|1.413903|1.476099|1.621751|1.704355|1.609189|2.573094|2.098600|2.278740|2.088068|2.567800|2.607444|5.019256|3.582456|2.349972|2.882646|2.919012|3.711690|6.538388|6.204082|6.750524|0.197181|8.747487|17.606653|57.491390|12.797002|9.784773|5.966842|1.389641|0.037373|0.039517|0.035831|0.036707|0.046430|0.045704|0.057988|0.064655|0.073799|0.079622|0.113285|0.215038|0.173133|0.500000| |1.349595|1.452558|1.412671|1.492689|1.650197|1.716795|1.597168|2.611761|2.100687|2.329945|2.191839|2.669240|2.632150|5.193108|3.453984|2.243111|2.803205|2.716779|3.283971|5.507353|5.650492|5.592782|0.139555|8.640417|17.629121|57.238182|10.511499|12.599347|5.372654|1.415528|0.036694|0.038381|0.035206|0.036606|0.047883|0.044985|0.062238|0.060237|0.067506|0.075734|0.111964|0.196777|0.216582|0.299101|0.500000| |1.870098|2.076354|1.996414|2.141838|2.465578|2.626798|2.368160|4.175140|3.538806|3.975711|3.492818|4.149319|4.577571|8.403650|5.983393|3.814818|4.698342|4.289883|5.578669|8.897887|9.819183|8.735626|0.174778|6.518778|5.749993|57.617667|9.928569|13.054267|17.615503|1.966971|0.050091|0.053602|0.047791|0.050401|0.071895|0.066534|0.093916|0.097809|0.099814|0.108743|0.188256|0.134840|0.186451|0.130939|0.132606|0.500000| |1.836214|1.996624|1.907423|2.001811|2.244632|2.398308|2.236967|3.664652|3.102872|3.255874|2.826039|3.502133|3.701751|6.506619|5.369750|3.645719|4.406337|4.089510|5.742108|10.886706|8.650268|8.650730|0.222291|5.619190|5.499855|56.866214|12.578449|10.168948|17.639085|1.839594|0.048939|0.053526|0.047091|0.048669|0.063885|0.063383|0.074495|0.099911|0.100962|0.099680|0.144420|0.124684|0.137828|0.141744|0.120352|0.298607|0.500000| |3.668152|4.622042|6.810802|8.842762|5.836061|4.284802|3.971398|4.600541|2.833132|2.483103|2.640088|4.307373|2.125863|3.408381|2.825816|2.290385|3.649286|1.803190|1.743483|3.049995|2.302267|1.616840|0.042729|1.490660|1.435409|11.383556|2.735164|2.947991|1.762367|17.551349|0.087839|0.092701|0.105514|0.196646|0.149587|0.090435|0.067191|0.059760|0.048784|0.047183|0.047712|0.038781|0.042720|0.037890|0.038362|0.052957|0.050340|0.500000| |3.214019|4.161372|5.572426|8.835313|7.261342|4.751251|3.961825|5.280517|3.116442|2.798000|3.125903|5.269189|2.335947|3.761228|3.007381|2.385152|3.809836|1.895870|1.827596|3.144762|2.450083|1.714539|0.044723|1.594179|1.527758|12.123254|2.866746|3.192242|1.874590|17.586023|0.080307|0.081235|0.088319|0.141096|0.221242|0.090287|0.080317|0.060821|0.050483|0.050025|0.051462|0.041279|0.046276|0.039914|0.041046|0.057251|0.052747|0.301641|0.500000| 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