Version2.1 2021-01-09T01:16:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CS(=O)(=O)N1CCc2c1ccc(c2)C(=O)CSc3c4cnn(c4ncn3)c5ccccc5 C09498399 RHF 6-31G(d) (6D,7F) CS(=O)(=O)N1CCc2c1ccc(c2)C(=O)CSc3c4cnn(c4ncn3)c5ccccc5 C01[X(C22H19N5O3S2)] 147 C1 526 O=C(c1ccc2c(c1)CCN2S(=O)(=O)C)CSc1ncnc2c1cnn2c1ccccc1 O=C(c1ccc2c(c1)CCN2S(=O)(=O)C)CSc1ncnc2c1cnn2c1ccccc1 C[S](=O)(=O)N1CCc2cc(ccc12)C(=O)CSc3ncnc4n(ncc34)c5ccccc5 InChIKey=PHHKLRLMEFRRPF-UHFFFAOYSA-N InChI=1S/C22H19N5O3S2/c1-32(29,30)26-10-9-15-11-16(7-8-19(15)26)20(28)13-31-22-18-12-25-27(21(18)23-14-24-22)17-5-3-2-4-6-17/h2-8,11-12,14H,9-10,13H2,1H3 InChI=1/C22H19N5O3S2/c1-32(29,30)26-10-9-15-11-16(7-8-19(15)26)20(28)13-31-22-18-12-25-27(21(18)23-14-24-22)17-5-3-2-4-6-17/h2-8,11-12,14H,9-10,13H2,1H3 CS(=O)(=O)N1CCc2c1ccc(c2)C(=O)CSc3c4cnn(c4ncn3)c5ccccc5 C01[X(C22H19N5O3S2)] 147 C01 526 O=C(c1ccc2c(c1)CCN2S(=O)(=O)C)CSc1ncnc2c1cnn2c1ccccc1 O=C([C]1[CH][CH][C]2[C]([CH]1)CCN2S(=O)(=O)C)CS[C]1[N][CH][N][C]2[C]1[CH]=[N][N@@]2[C]1[CH][CH][CH][CH][CH]1 C[S](=O)(=O)N1CC[C]2[CH][C]([CH][CH][C]12)C(=O)CS[C]3[N][CH][N][C]4[C]3C=NN4[C]5[CH][CH][CH][CH][CH]5 InChIKey=PHHKLRLMEFRRPF-UHFFFAOYSA-N InChI=1S/C22H19N5O3S2/c1-32(29,30)26-10-9-15-11-16(7-8-19(15)26)20(28)13-31-22-18-12-25-27(21(18)23-14-24-22)17-5-3-2-4-6-17/h2-8,11-12,14H,9-10,13H2,1H3 InChI=1/C22H19N5O3S2/c1-32(29,30)26-10-9-15-11-16(7-8-19(15)26)20(28)13-31-22-18-12-25-27(21(18)23-14-24-22)17-5-3-2-4-6-17/h2-8,11-12,14H,9-10,13H2,1H3 3193.4888148198 -2135.9482576 1-A 32583.8488 121 405 526 |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|A|A|A| -92.22308 -91.96991 -20.57036 -20.56574 -20.56499 -15.65747 -15.62987 -15.61275 -15.57870 -15.57658 -11.35421 -11.34608 -11.33090 -11.32709 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|1.818837|12.900518|2.846830|3.458406|2.610915|1.742323|1.844052|2.157220|2.209598|2.567418|3.044618|2.923037|2.414247|3.357236|5.321920|4.584112|34.601159|8.378133|7.232507|4.750626|5.924260|7.398688|8.660224|19.907056|36.858105| |1.983838|14.134566|3.089920|3.767619|2.921236|1.945132|2.092021|2.500220|2.531695|2.973913|3.696493|3.617963|2.878854|4.381302|6.738693|6.727408|50.551996|14.507960|8.124561|5.073408|5.769598|6.489626|7.148193|10.897562|14.223681|53.358707| |1.301084|9.206269|2.104191|2.403126|1.854663|1.286047|1.362737|1.518481|1.511046|1.651589|1.858509|1.876869|1.672397|2.132456|3.699626|2.516154|21.392809|3.939905|5.291001|5.484610|10.798793|18.255530|7.588452|8.383496|4.363711|5.048654|36.858105| |1.213900|8.554174|1.967224|2.216723|1.721568|1.203552|1.274409|1.406755|1.392816|1.505947|1.679597|1.707978|1.543131|1.929131|3.392080|2.219352|18.792939|3.250330|4.194597|4.698247|9.194241|10.720760|5.193469|5.927202|3.389694|4.112892|13.724141|36.858105| |1.130992|7.964903|1.840660|2.065455|1.591386|1.113748|1.171528|1.283845|1.276751|1.375358|1.515627|1.530584|1.394187|1.701062|2.985364|1.929646|15.836977|2.667205|3.251912|3.509285|6.199636|7.035044|3.918689|4.845545|2.869393|3.472281|7.955891|13.774498|36.858105| |1.119657|7.903477|1.826787|2.061795|1.569273|1.093009|1.143302|1.252771|1.255234|1.357396|1.487644|1.486391|1.351815|1.634706|2.841987|1.858444|14.899436|2.526666|2.994709|3.081569|5.193877|6.184898|3.681910|4.841047|2.865650|3.388034|6.871968|7.922994|13.747138|36.858105| |1.187323|8.411370|1.935350|2.209692|1.668631|1.154081|1.206258|1.330296|1.340195|1.461672|1.608393|1.594548|1.436891|1.754077|3.017646|2.023867|16.113255|2.815364|3.330358|3.279531|5.447752|7.008104|4.307127|5.935611|3.387542|3.859495|7.960889|6.881156|7.965819|13.765954|36.858105| |1.284575|9.117494|2.084757|2.399011|1.821188|1.255225|1.319811|1.468961|1.476887|1.622134|1.809381|1.798883|1.602086|2.008143|3.440377|2.367265|19.265416|3.532089|4.369086|4.185059|7.156178|10.628778|6.225731|8.392695|4.361565|4.809592|13.738820|7.912214|6.872656|7.915647|13.751137|36.858105| |17.629980|57.268725|12.170050|9.686551|8.810585|5.901970|4.288589|4.240429|5.111628|4.402271|3.492503|3.170107|3.410378|2.582154|4.219807|2.336468|13.804747|1.789277|1.587260|1.461536|1.833717|1.852687|1.495453|2.097787|1.714587|2.548464|1.255301|1.177779|1.097609|1.082402|1.142022|1.233287|0.500000| |17.627959|57.267351|9.681071|12.073041|8.864588|4.954270|4.021477|4.533095|6.068271|6.031886|4.513134|3.763925|3.772987|2.989623|4.697989|2.765841|15.752015|2.062911|1.798558|1.626520|2.032107|2.072882|1.697254|2.411105|2.006620|3.000927|1.396965|1.298211|1.204516|1.191135|1.266450|1.376938|0.297203|0.500000| |17.612061|58.081626|11.791705|11.956732|7.123776|4.300309|3.346391|3.465103|4.350380|4.179684|3.293337|2.854115|2.911111|2.367228|3.813942|2.224300|13.139741|1.748917|1.554310|1.420164|1.795467|1.834676|1.485054|2.112506|1.731917|2.536604|1.251512|1.169297|1.094950|1.088162|1.153785|1.241991|0.299133|0.298800|0.500000| |6.007170|45.949090|11.127307|7.952281|12.258920|17.549632|8.757258|6.435951|6.467414|4.540001|3.706051|3.689079|4.532787|2.922665|4.929444|2.482266|14.723702|1.835668|1.626289|1.514970|1.881167|1.871536|1.504172|2.072283|1.685689|2.549670|1.257057|1.181468|1.094927|1.072739|1.128776|1.224506|0.203106|0.147738|0.128708|0.500000| |4.746904|45.799263|12.910230|8.275244|12.328025|17.693481|8.640868|5.830862|5.942604|4.219091|3.432438|3.397252|4.142546|2.721797|4.607208|2.332142|13.937921|1.747710|1.555231|1.451824|1.808644|1.800759|1.443492|1.990328|1.614205|2.429289|1.212962|1.137616|1.057174|1.039918|1.096870|1.187862|0.140872|0.115748|0.110043|0.301325|0.500000| |3.685808|28.603246|6.714971|5.907484|7.973569|8.728513|17.591907|8.743605|5.911775|4.255791|3.912380|4.460778|6.490500|3.571175|6.361209|2.824516|16.949026|2.020062|1.784505|1.680470|2.058029|2.014429|1.615407|2.183949|1.769990|2.728501|1.337384|1.258384|1.156524|1.123627|1.179298|1.288077|0.111425|0.101369|0.085184|0.224262|0.188016|0.500000| |3.474680|30.206605|7.185534|6.464248|8.808386|8.767705|17.554063|8.883013|6.365522|4.494054|4.024766|4.457080|6.283174|3.516395|6.140072|2.817753|16.756215|2.014594|1.776050|1.664778|2.042792|2.008237|1.614061|2.192427|1.781666|2.740871|1.334700|1.248212|1.149015|1.122664|1.184778|1.294868|0.099323|0.094184|0.081905|0.175966|0.222032|0.302130|0.500000| 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