Version2.4 2021-05-26T10:18:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 05-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCN(Cc1[nH]c(=O)c2ccc(cc2n1)Cl)C(=O)CCn3c(nnc3[S-])c4cccs4 C22745794 RHF 6-31G(d) (6D,7F) CCCN(Cc1[nH]c(=O)c2ccc(cc2n1)Cl)C(=O)CCn3c(nnc3[S-])c4cccs4 C01[X(C21H20Cl1N6O2S2)] 150 C1 532 CCCN(C(=O)CCn1c([S-])nnc1c1cccs1)Cc1[nH]c(=O)c2c(n1)cc(cc2)Cl CCCN(C(=O)CCn1c([S-])nnc1c1cccs1)Cc1[nH]c(=O)c2c(n1)cc(cc2)Cl CCCN(CC1=Nc2cc(Cl)ccc2C(=O)N1)C(=O)CCn3c([S-])nnc3c4sccc4 InChIKey=WNPXKNMQKOYMFX-UHFFFAOYSA-M InChI=1S/C21H21ClN6O2S2/c1-2-8-27(12-17-23-15-11-13(22)5-6-14(15)20(30)24-17)18(29)7-9-28-19(25-26-21(28)31)16-4-3-10-32-16/h3-6,10-11H,2,7-9,12H2,1H3,(H,26,31)(H,23,24,30)/p-1 InChI=1/C21H21ClN6O2S2/c1-2-8-27(12-17-23-15-11-13(22)5-6-14(15)20(30)24-17)18(29)7-9-28-19(25-26-21(28)31)16-4-3-10-32-16/h3-6,10-11H,2,7-9,12H2,1H3,(H,26,31)(H,23,24,30)/p-1/fC21H20ClN6O2S2/h24H/q-1 CCCN(Cc1[nH]c(=O)c2ccc(cc2n1)Cl)C(=O)CCn3c(nnc3[S-])c4cccs4 C01[X(C21H20Cl1N6O2S2)] 150 C01 532 CCCN(C(=O)CCn1c([S-])nnc1c1cccs1)Cc1[nH]c(=O)c2c(n1)cc(cc2)Cl CCCN(C(=O)CCN1[C](S)[N][N][C]1C1=[CH][CH]=CS1)CC1=N[C]2[C]([CH][CH][C]([CH]2)Cl)C(=O)N1 CCCN(CC1=N[C]2[CH][C](Cl)[CH][CH][C]2C(=O)N1)C(=O)CCN3[C](S)[N][N][C]3c4sccc4 InChIKey=WNPXKNMQKOYMFX-UHFFFAOYSA-N InChI=1S/C21H21ClN6O2S2/c1-2-8-27(12-17-23-15-11-13(22)5-6-14(15)20(30)24-17)18(29)7-9-28-19(25-26-21(28)31)16-4-3-10-32-16/h3-6,10-11H,2,7-9,12H2,1H3,(H,26,31)(H,23,24,30) InChI=1/C21H21ClN6O2S2/c1-2-8-27(12-17-23-15-11-13(22)5-6-14(15)20(30)24-17)18(29)7-9-28-19(25-26-21(28)31)16-4-3-10-32-16/h3-6,10-11H,2,7-9,12H2,1H3,(H,26,31)(H,23,24,30)/f/h24,31H 3503.3219274370 -2537.8849348 1-A 24999.1622 127 405 532 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51.327976 45.595523 142.426736 69.335549 25 6 7 16 18 6 1 |36.858105| |12.464052|36.858105| |7.524633|12.453213|36.858105| |4.950442|7.601647|13.048131|53.358707| |4.149052|5.847657|7.676302|17.870050|36.858105| |3.421429|4.291882|5.689910|10.435648|12.593902|36.858105| |2.896592|3.533428|4.591153|8.468011|7.788493|13.987231|53.358707| |2.861881|3.548899|4.576540|8.985719|7.455380|9.344345|25.807290|0.500000| |2.474314|2.875305|3.590102|5.947094|5.070776|7.872958|18.818607|0.258262|36.858105| |2.203254|2.528218|3.083303|5.036568|4.056815|5.433117|11.504995|0.213047|15.912383|73.516695| |2.435449|2.749059|3.361751|5.189877|4.502672|7.005099|10.930165|0.160516|12.962876|14.283724|36.858105| |2.102721|2.308205|2.735573|4.079088|3.386048|4.630469|7.064960|0.117341|7.656757|11.771132|13.647990|36.858105| |2.011497|2.159866|2.500907|3.602916|2.974823|3.873227|5.432367|0.092973|5.083560|7.976265|7.931331|13.886602|36.858105| 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|3.228982|4.241431|5.304067|11.629958|7.162231|5.855350|8.909950|0.256060|4.648098|7.665318|3.615971|2.916210|2.485777|2.466445|2.829255|3.538505|5.745382|16.315736|15.720355|73.516695| |4.041588|5.245469|6.519747|10.516028|5.023034|4.107010|5.596135|0.131774|3.302157|5.506275|2.826174|2.385535|2.117225|2.135967|2.422182|2.860613|4.560661|14.635215|12.615540|14.193593|36.858105| |3.084180|3.732682|4.293395|6.845758|3.859473|3.367031|4.859324|0.117031|3.004491|5.250075|2.535285|2.195575|1.941232|1.921722|2.127348|2.485073|3.806171|13.271011|7.530546|12.217420|12.473108|36.858105| |2.914157|3.337113|3.637162|5.285694|3.082998|2.737660|3.868765|0.089278|2.482079|4.360788|2.163756|1.916803|1.724764|1.712814|1.874745|2.135455|3.219731|12.051397|5.021157|8.063866|7.792008|13.168999|53.358707| |2.665670|2.992177|3.084767|4.410294|2.679182|2.368821|3.304672|0.075206|2.145016|3.774539|1.899357|1.700942|1.547420|1.542358|1.679708|1.886332|2.833111|10.991718|3.969127|6.573190|5.446014|7.494339|18.948790|36.858105| |2.460447|2.657678|2.723672|3.771381|2.328304|2.101396|2.924048|0.065407|1.935279|3.418418|1.738107|1.576341|1.445894|1.440392|1.555711|1.725701|2.559862|10.363649|3.250413|5.379678|4.279816|5.325309|11.940660|14.851545|53.358707| |2.506916|2.669228|2.819200|3.842097|2.346483|2.156384|3.018523|0.067154|2.015003|3.567065|1.811832|1.647912|1.509518|1.498810|1.613821|1.790452|2.636328|10.761370|3.290882|5.371339|4.399017|5.334045|11.911505|8.896833|19.097761|53.358707| |2.766809|3.024648|3.329022|4.611414|2.730956|2.506517|3.544109|0.079886|2.335613|4.126067|2.067440|1.857623|1.682589|1.666267|1.806161|2.033375|3.013225|11.806124|4.105032|6.570381|5.894704|7.571261|18.793130|8.747182|11.987043|19.857687|36.858105| |2.776720|2.984700|3.474596|4.729246|2.801720|2.677780|3.838119|0.085240|2.578534|4.568715|2.286008|2.061838|1.858103|1.826723|1.969886|2.223792|3.243218|12.848050|4.075070|6.479517|5.433294|5.976452|9.450460|4.938781|6.706569|9.438198|10.977467|388.023441| |2.541050|2.893462|2.884187|4.208200|2.636807|2.294507|3.177739|0.072400|2.052553|3.603811|1.821169|1.629762|1.486682|1.486537|1.621777|1.817365|2.743759|10.627472|3.738749|6.402070|4.691114|6.005055|10.200989|12.983460|10.736870|7.295800|5.269043|25.876364|36.858105| |2.172153|2.424516|2.403425|3.493906|2.266736|2.010004|2.797305|0.063188|1.838990|3.258812|1.643026|1.487966|1.363991|1.359305|1.469760|1.632124|2.433622|9.794017|3.013545|5.313394|3.548481|4.375847|7.008915|7.606454|8.537939|6.009043|4.119499|21.533925|14.112139|36.858105| |2.090519|2.341468|2.272873|3.319383|2.207682|1.943267|2.679320|0.060171|1.759294|3.103041|1.581761|1.432954|1.319290|1.320202|1.429371|1.580711|2.363939|9.550697|2.799661|4.997699|3.137503|3.644583|5.363103|5.096017|5.916637|4.570426|3.228626|17.988507|8.183625|13.287850|36.858105| |2.330962|2.666527|2.534882|3.733046|2.484344|2.132712|2.899474|0.065182|1.873680|3.265092|1.685004|1.511376|1.391208|1.401761|1.531841|1.700650|2.579336|10.108529|3.134677|5.557137|3.453517|3.843473|5.376325|4.838756|5.389735|4.311256|3.158672|17.919112|7.643953|8.230861|14.169567|36.858105| |2.874735|3.405911|3.243490|4.809364|3.034756|2.527394|3.410071|0.077543|2.151885|3.706892|1.917151|1.693661|1.548497|1.565725|1.730686|1.945750|3.002191|11.171502|4.197271|7.111621|4.944083|5.455671|7.541036|6.712685|6.638529|5.294955|4.060597|22.207335|10.924113|7.470809|7.476582|11.035710|388.023441| |17.531204|8.767015|6.819484|6.245019|4.072070|3.509686|3.971401|0.078167|2.527430|3.958731|2.553975|2.209108|2.141924|2.368443|2.799238|2.956026|4.849913|17.260652|3.627146|5.344127|3.539071|2.764510|3.528947|2.362115|2.993897|3.080504|2.496906|18.315982|2.249173|1.951348|1.882310|2.077874|17.802519|0.500000| |17.555906|8.787441|5.478170|5.561912|3.587217|2.975408|3.477097|0.070466|2.208668|3.532965|2.178853|1.905237|1.835501|1.992113|2.303951|2.448704|3.961735|14.643411|3.442556|5.111639|3.507453|2.790049|3.653633|2.529169|3.199546|3.203817|2.538315|17.684343|2.460754|2.129300|2.078142|2.330689|20.071898|0.301655|0.500000| |17.547632|8.775302|6.820842|6.225717|3.697732|3.149537|3.751166|0.076408|2.384795|3.825158|2.328079|2.030663|1.936369|2.077276|2.390397|2.578146|4.127132|15.064548|3.900046|5.571531|4.212304|3.220562|4.264004|2.844160|3.628488|3.764098|3.051589|21.963979|2.638285|2.239337|2.117910|2.328745|20.586596|0.301452|0.301860|0.500000| |8.847250|17.553434|8.863873|9.403324|5.171136|3.803737|4.470761|0.094651|2.683707|4.285101|2.510986|2.131285|1.981667|2.101223|2.450723|2.758409|4.625651|14.861186|5.804060|7.829522|5.955071|4.197791|5.166455|3.456221|4.093172|4.016445|3.329439|22.263224|3.388931|2.774280|2.678940|3.111586|29.560441|0.172789|0.212455|0.210669|0.500000| |8.850871|17.521736|8.842629|9.456219|6.359579|4.482894|4.850065|0.097944|2.887687|4.470423|2.796377|2.336772|2.200079|2.399425|2.890540|3.229327|5.703637|16.926152|5.004066|7.232967|4.404189|3.315324|3.996985|2.683276|3.243958|3.218207|2.645355|18.500794|2.666797|2.278831|2.247057|2.582089|22.749965|0.210419|0.212777|0.172892|0.303905|0.500000| |6.910757|8.845970|17.561719|12.577772|7.391646|6.261305|6.470959|0.123733|3.805414|5.655111|3.737667|3.008030|2.784643|3.048211|3.788125|4.428624|8.082959|20.555802|5.820418|8.031995|4.931323|3.565037|4.192553|2.649063|3.251536|3.394892|2.902106|22.217794|2.484242|2.118830|2.015792|2.222350|19.507411|0.205396|0.140963|0.170006|0.173792|0.211293|0.500000| |6.904754|8.850752|17.653714|12.453722|5.689125|4.725368|5.645499|0.117307|3.372284|5.293631|3.127722|2.604209|2.377618|2.497854|2.931633|3.401849|5.657494|17.147184|7.196146|8.871974|7.477613|4.734609|5.600325|3.379358|4.102603|4.368971|3.882384|29.774430|3.033370|2.497610|2.309260|2.533117|23.300815|0.169958|0.140861|0.205008|0.211741|0.173706|0.305431|0.500000| |3.580343|4.919491|5.742092|12.500212|17.625409|8.957745|9.672251|0.208987|4.760419|7.068136|4.078352|3.151984|2.756520|2.871454|3.490479|4.444709|8.300648|18.815128|7.517763|14.247104|4.791098|3.900136|4.185264|2.715587|3.171512|3.139241|2.662883|18.896103|2.745541|2.375559|2.347283|2.672759|22.977860|0.095660|0.089358|0.089664|0.130311|0.150844|0.147048|0.127981|0.500000| |4.615444|6.515512|7.506811|12.510301|17.662845|9.101695|7.838967|0.147794|4.231044|6.108815|4.069242|3.152645|2.876340|3.161519|4.052503|4.977803|10.598873|20.923120|5.839956|9.244029|4.248512|3.311886|3.760115|2.457131|2.947828|2.959203|2.482221|18.001089|2.437088|2.115547|2.082702|2.353356|20.143818|0.129242|0.111548|0.108698|0.149619|0.222846|0.217192|0.148108|0.301203|0.500000| |1.943124|2.131203|2.510924|3.771028|3.056289|4.010538|6.445110|0.112540|7.121634|13.102738|8.946383|17.748193|8.930187|5.659567|4.939346|5.633595|5.684151|31.594591|2.669023|5.025047|2.306335|2.170148|2.584489|1.685540|2.131052|2.231718|1.846461|14.613977|1.612319|1.479642|1.420735|1.487837|11.786426|0.056081|0.049147|0.052594|0.055434|0.059484|0.075054|0.067381|0.080730|0.078061|0.500000| |1.817743|1.930672|2.203221|3.147857|2.551351|3.188820|4.511848|0.079849|4.121389|6.865552|5.630775|8.916425|17.758177|8.875635|5.627198|4.922194|4.934950|53.941421|2.159121|3.924750|1.911746|1.775888|2.171025|1.440155|1.843431|1.925537|1.565543|12.282722|1.384068|1.278296|1.236837|1.297090|10.182615|0.053578|0.046435|0.048909|0.049621|0.054437|0.067323|0.058807|0.066530|0.068764|0.213118|0.500000| |2.712134|2.890968|3.279739|4.479668|3.908569|4.931472|5.534949|0.093537|4.138283|5.944285|5.641682|4.940710|5.603796|8.915048|17.769936|8.903233|9.991094|53.665391|2.764508|4.770318|2.360285|2.053150|2.483844|1.646715|2.079903|2.149456|1.756805|13.500771|1.596037|1.446179|1.412437|1.520424|12.211089|0.084120|0.068184|0.069413|0.070119|0.085156|0.108808|0.081723|0.094664|0.116547|0.107363|0.123766|0.500000| |4.177374|5.083749|6.729896|9.377453|4.571497|3.973835|5.409493|0.122780|3.287814|5.476148|2.861104|2.433079|2.168172|2.187060|2.469554|2.894572|4.540015|15.004655|8.883879|10.941661|17.591067|9.001100|9.668995|4.907444|5.651696|6.242136|6.384417|48.343609|4.022428|3.147598|2.763055|2.962947|28.553704|0.103105|0.098120|0.126506|0.150862|0.115170|0.145762|0.251425|0.115498|0.110026|0.065264|0.054442|0.066752|0.500000| |4.603586|6.126364|6.613497|9.498840|4.699184|3.700601|4.829757|0.109973|2.889662|4.787884|2.549818|2.172971|1.962473|2.005336|2.278940|2.637113|4.238202|13.953280|8.965242|11.002439|17.545588|8.823479|9.781216|5.674931|6.034658|5.923337|5.429197|33.134991|5.094677|3.753636|3.364313|3.818031|41.430797|0.106602|0.112606|0.133523|0.218329|0.137811|0.134254|0.204360|0.125513|0.116688|0.058003|0.049425|0.062711|0.303127|0.500000| |2.872118|3.514133|3.881738|6.397519|3.810182|3.270732|4.729857|0.115359|2.913432|5.118185|2.449296|2.123717|1.878355|1.858719|2.055895|2.399421|3.682633|12.864843|6.933346|12.740077|8.798330|17.660130|12.544398|7.126532|6.673832|6.167505|5.690263|32.127982|6.846863|4.966101|4.221473|4.551509|46.829168|0.071652|0.073609|0.081350|0.111006|0.089611|0.090537|0.112668|0.112211|0.090903|0.058429|0.047806|0.055187|0.174858|0.206734|0.500000| 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