Version2.1 2021-01-12T12:28:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 22-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)NC(=S)NC(=O)Cc3ccc(cc3)Cl)C C02316574 RHF 6-31G(d) (6D,7F) Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)NC(=S)NC(=O)Cc3ccc(cc3)Cl)C C01[X(C21H20Cl1N5O3S2)] 150 C1 532 O=C(Cc1ccc(cc1)Cl)NC(=S)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C O=C(Cc1ccc(cc1)Cl)NC(=S)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C Cc1cc(C)nc(N[S](=O)(=O)c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2)n1 InChIKey=AGTKDPIPGMXGOP-UHFFFAOYSA-N InChI=1S/C21H20ClN5O3S2/c1-13-11-14(2)24-20(23-13)27-32(29,30)18-9-7-17(8-10-18)25-21(31)26-19(28)12-15-3-5-16(22)6-4-15/h3-11H,12H2,1-2H3,(H,23,24,27)(H2,25,26,28,31) InChI=1/C21H20ClN5O3S2/c1-13-11-14(2)24-20(23-13)27-32(29,30)18-9-7-17(8-10-18)25-21(31)26-19(28)12-15-3-5-16(22)6-4-15/h3-11H,12H2,1-2H3,(H,23,24,27)(H2,25,26,28,31)/f/h25-27H Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)NC(=S)NC(=O)Cc3ccc(cc3)Cl)C C01[X(C21H20Cl1N5O3S2)] 150 C01 532 O=C(Cc1ccc(cc1)Cl)NC(=S)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C O=C(C[C]1[CH][CH][C]([CH][CH]1)Cl)NC(=S)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[N][C]([CH][C]([N]1)C)C C[C]1[CH][C](C)[N][C]([N]1)N[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)NC(=S)NC(=O)C[C]3[CH][CH][C](Cl)[CH][CH]3 InChIKey=AGTKDPIPGMXGOP-UHFFFAOYSA-N InChI=1S/C21H20ClN5O3S2/c1-13-11-14(2)24-20(23-13)27-32(29,30)18-9-7-17(8-10-18)25-21(31)26-19(28)12-15-3-5-16(22)6-4-15/h3-11H,12H2,1-2H3,(H,23,24,27)(H2,25,26,28,31) InChI=1/C21H20ClN5O3S2/c1-13-11-14(2)24-20(23-13)27-32(29,30)18-9-7-17(8-10-18)25-21(31)26-19(28)12-15-3-5-16(22)6-4-15/h3-11H,12H2,1-2H3,(H,23,24,27)(H2,25,26,28,31)/f/h25-27H 3388.6919467331 -2558.1854641 1-A 33891.1530 127 405 532 |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|A|A|A|A|A|A| -104.82804 -92.21623 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|1.775014|1.709149|1.568475|1.506953|2.117744|1.687218|2.425678|2.341515|12.862155|3.078970|3.042768|2.172112|2.354536|2.835818|3.160391|2.752637|2.304061|5.604183|5.063114|29.142316|10.687491|12.486837|14.146909|36.858105| |1.648953|1.575959|1.458651|1.395971|1.941537|1.532361|2.205831|2.104259|11.443847|2.734714|2.736440|1.891138|2.012724|2.350791|2.598768|2.349280|2.010093|4.371748|3.791315|23.561439|6.932866|7.467121|11.784330|12.609861|36.858105| |1.585774|1.522036|1.423622|1.365499|1.888233|1.475830|2.113596|2.014450|10.798836|2.585020|2.574159|1.764264|1.879811|2.168088|2.350632|2.133680|1.855673|3.835389|3.359456|22.449610|5.702443|5.962518|11.049990|7.540813|13.696976|36.858105| |1.472561|1.408285|1.325703|1.269640|1.744675|1.355077|1.940005|1.839872|9.821380|2.351666|2.359142|1.580976|1.665269|1.885586|2.034389|1.884600|1.663342|3.232020|2.739472|18.613160|4.439695|4.254224|8.036645|5.013529|7.899133|13.787818|36.858105| |1.421138|1.350568|1.268192|1.210932|1.662542|1.293760|1.858559|1.756415|9.436558|2.257346|2.286854|1.511602|1.576167|1.772305|1.925943|1.810120|1.601537|3.044195|2.507657|16.640004|4.055532|3.721723|6.773112|4.445289|6.865272|7.977140|13.759022|36.858105| |1.464018|1.385788|1.291031|1.230347|1.696064|1.329210|1.917251|1.811911|9.840116|2.350743|2.394320|1.585869|1.648429|1.863357|2.050108|1.931722|1.694144|3.282392|2.663949|17.029921|4.416889|3.998273|6.906994|5.015996|7.886426|6.876550|7.923758|13.809600|36.858105| |1.575800|1.494507|1.381688|1.317721|1.828095|1.443383|2.085330|1.978985|10.828479|2.584933|2.620855|1.771985|1.856928|2.136185|2.376657|2.203826|1.899525|3.923701|3.227506|19.851431|5.663799|5.327953|8.579203|7.576965|13.744873|7.978817|6.893305|7.990589|13.739126|36.858105| |1.294190|1.229452|1.163281|1.111214|1.517601|1.172784|1.680611|1.585736|8.476027|2.030984|2.065642|1.337814|1.383963|1.531337|1.649076|1.571493|1.412585|2.543470|2.054281|13.896553|3.199987|2.795042|5.140647|3.159889|4.216356|4.771705|7.033788|10.927623|7.042210|4.772576|448.794386| |3.763653|5.050056|7.522777|12.678559|10.786517|5.279374|6.158223|5.548517|21.706209|4.858664|5.184603|2.725594|2.527845|2.257833|2.164309|2.282889|2.561923|2.605218|1.862776|14.523578|2.238579|1.541998|2.819631|1.377281|1.286431|1.268402|1.187095|1.131380|1.142685|1.215356|8.395836|36.858105| |17.569752|8.955441|5.892478|4.353633|5.553432|4.858137|9.659697|5.323175|25.947609|5.125070|6.704153|4.048265|3.414341|3.282511|3.655008|4.450412|4.789851|4.319425|2.966341|21.947929|3.445929|2.311084|4.255644|1.969757|1.818935|1.742686|1.606811|1.545512|1.595521|1.729153|11.201087|3.344256|0.500000| |17.568922|8.956244|5.898134|4.353736|5.552584|4.855490|9.634703|5.307284|26.535977|5.189679|7.531585|3.757685|3.058328|2.838693|3.086803|3.800344|4.381594|3.645433|2.454656|17.617536|2.932027|1.969670|3.566634|1.726353|1.604285|1.531379|1.425220|1.385899|1.437249|1.546818|10.150047|3.344198|0.302187|0.500000| |17.599565|8.847622|7.183687|4.728722|5.457475|4.337807|7.810313|4.620228|21.732040|4.448468|5.742558|3.115542|2.696850|2.559595|2.742122|3.178675|3.451446|3.339674|2.341284|17.451526|2.809096|1.930120|3.569973|1.683616|1.583058|1.534567|1.436723|1.388061|1.421855|1.517139|10.225859|3.739208|0.299985|0.299928|0.500000| |6.873501|8.868481|17.764776|8.858783|7.775364|5.149420|7.774212|5.100963|21.631497|4.561003|5.461066|2.895182|2.583597|2.376703|2.401972|2.642446|2.934334|2.904766|2.067628|15.926510|2.478249|1.710413|3.159211|1.507624|1.415693|1.388943|1.301995|1.247422|1.265142|1.345172|9.240215|6.871762|0.150231|0.150460|0.216125|0.500000| |3.412484|4.458223|4.208711|5.133438|10.843452|9.365725|8.127161|25.952042|60.453032|14.061564|10.572101|5.528340|4.933685|3.694949|3.213649|3.360614|4.210095|3.549842|2.391881|17.991012|2.785165|1.824387|3.212542|1.628042|1.467305|1.411259|1.292120|1.231931|1.266589|1.378945|8.959315|4.099559|0.091455|0.091399|0.082451|0.094843|0.500000| |2.829348|3.198689|2.837439|2.993527|4.930619|4.346458|5.457238|7.785338|47.433301|12.819458|8.114060|8.905693|17.754305|8.939785|5.656836|4.955121|5.635768|5.677115|3.632293|26.446678|4.014538|2.476029|4.203584|2.177803|1.876119|1.769053|1.574592|1.487012|1.545646|1.729490|10.544452|2.542654|0.083328|0.076164|0.068558|0.068543|0.150385|0.500000| |2.573527|2.714330|2.408291|2.423580|3.703006|3.137232|4.295492|4.826479|27.874234|6.832615|5.718736|5.655245|8.933442|17.770579|8.914709|5.642160|4.941206|9.722824|6.211375|42.616739|6.240683|3.548474|5.794565|3.004291|2.451523|2.270729|1.955697|1.820265|1.904571|2.193842|12.558654|2.108434|0.079107|0.068726|0.063608|0.060292|0.091879|0.214973|0.500000| |3.813451|3.490616|2.812613|2.571037|3.721975|3.321189|5.356253|4.587055|27.854170|5.770898|6.910780|5.667015|4.952189|5.636575|8.923813|17.719368|8.920292|9.890503|5.195722|30.113607|5.767851|3.401039|5.735724|2.836298|2.448816|2.203095|1.954501|1.895349|2.040380|2.329095|13.191828|2.147292|0.126643|0.108093|0.089965|0.071266|0.080729|0.107563|0.124174|0.500000| |4.834561|4.762047|3.576309|3.287179|4.979311|4.884449|8.382858|6.894304|47.440761|8.264153|13.468051|8.948451|5.638544|4.942162|5.642898|8.889660|17.782590|5.696563|3.385470|22.426732|3.873509|2.420806|4.174953|2.108630|1.872783|1.734688|1.572440|1.525644|1.613992|1.791498|10.901476|2.612726|0.146239|0.146904|0.105825|0.086172|0.112511|0.124248|0.107411|0.213993|0.500000| |2.630406|2.517079|2.171776|2.059486|2.982746|2.528624|3.771255|3.597510|21.245895|4.848822|4.998788|4.101722|4.371986|5.943762|9.307797|7.276864|4.819796|26.004395|9.506478|38.550598|11.096233|5.257741|7.853211|4.243560|3.322434|2.835781|2.403530|2.305369|2.537032|3.064185|15.414326|1.792212|0.083800|0.072452|0.065562|0.056045|0.066585|0.100330|0.151027|0.211494|0.113060|0.500000| |2.104288|2.036961|1.823359|1.752256|2.509572|2.053352|2.974801|2.905211|16.486383|3.914625|3.852330|2.946640|3.266342|4.249145|5.084900|4.071135|3.179464|10.988550|9.420857|38.708266|26.028082|9.338207|10.872061|7.694754|4.901319|3.890057|3.082666|2.887409|3.222949|4.188834|18.374335|1.567320|0.065690|0.057226|0.054034|0.047802|0.055328|0.080806|0.124515|0.114730|0.077820|0.243414|0.500000| |1.690914|1.649035|1.523667|1.477697|2.086132|1.653865|2.350859|2.311491|12.655339|3.065327|2.966400|2.124712|2.340783|2.817192|3.032511|2.599458|2.209265|5.248232|4.744045|28.670102|9.231310|9.070490|11.630561|17.506484|8.868286|6.835124|4.641236|3.992595|4.281400|5.837618|23.587682|1.357249|0.051772|0.045578|0.044540|0.040592|0.044964|0.060963|0.085023|0.072776|0.055881|0.106979|0.188493|0.500000| |1.762155|1.693053|1.544719|1.483875|2.094284|1.678376|2.417681|2.344024|13.066968|3.133861|3.110503|2.211794|2.383397|2.870461|3.238634|2.840067|2.363900|5.797557|4.876773|26.594146|10.267025|8.841053|10.586058|17.556013|8.913372|5.597686|4.193423|4.004391|4.794160|7.350108|23.636273|1.351626|0.054167|0.048061|0.046209|0.041127|0.045191|0.060940|0.083665|0.081927|0.060185|0.127943|0.244522|0.304610|0.500000| |1.617758|1.564890|1.469244|1.415153|1.959071|1.526628|2.175559|2.084734|11.093626|2.661035|2.621976|1.815877|1.954864|2.263437|2.422007|2.169642|1.891726|3.934700|3.539214|24.672272|5.869785|6.173475|12.099161|6.980204|8.904864|17.740677|8.970318|5.672770|4.955787|5.662484|31.649306|1.316724|0.049430|0.043108|0.043458|0.039758|0.040663|0.051332|0.066606|0.061464|0.048814|0.078915|0.108138|0.195721|0.140641|0.500000| |1.420902|1.363794|1.293100|1.241142|1.699667|1.311661|1.870547|1.775473|9.403007|2.255318|2.255483|1.501894|1.581941|1.776294|1.895909|1.761124|1.570028|2.963297|2.506322|17.543085|3.937110|3.664665|7.100935|4.086124|5.627387|8.913781|17.750009|8.922145|5.646443|4.965104|53.785106|1.167321|0.042898|0.038062|0.038696|0.035396|0.034751|0.041794|0.051241|0.050439|0.041317|0.060555|0.075483|0.109368|0.096312|0.215907|0.500000| |1.407470|1.328285|1.237676|1.178237|1.622439|1.271055|1.835061|1.731920|9.434134|2.254388|2.311134|1.509702|1.557021|1.744244|1.919167|1.831130|1.617022|3.033946|2.406723|15.354151|3.910804|3.384172|5.820112|4.091298|5.622677|4.956294|5.642695|8.932071|17.748713|8.890192|53.779585|1.095448|0.042411|0.038595|0.038037|0.033746|0.033638|0.040583|0.049193|0.053964|0.043098|0.065680|0.080381|0.098952|0.113950|0.107613|0.124260|0.500000| |1.597049|1.511091|1.388707|1.323356|1.842622|1.463035|2.119277|2.014519|11.141724|2.659003|2.709740|1.829171|1.907979|2.197757|2.470280|2.303801|1.974888|4.103623|3.273017|19.470985|5.783135|5.056879|7.774873|7.018550|8.909564|5.656154|4.961548|5.680616|8.964224|17.703597|31.661172|1.215530|0.048657|0.043861|0.042504|0.037441|0.038900|0.049127|0.062276|0.068159|0.051806|0.091387|0.124299|0.149928|0.225694|0.124164|0.107713|0.215860|0.500000| |3.341553|4.350880|5.887815|8.950864|9.650545|4.849389|5.547751|5.361418|21.279694|4.855092|5.149415|2.589961|2.394254|2.122614|2.026071|2.139378|2.417687|2.440642|1.733720|13.338679|2.098441|1.443823|2.623396|1.300228|1.215242|1.195556|1.121183|1.072215|1.085015|1.152601|7.977163|17.572762|0.082356|0.085573|0.091524|0.150203|0.113318|0.067532|0.055172|0.055904|0.068926|0.046914|0.041100|0.035654|0.035594|0.034382|0.030606|0.028975|0.032104|0.500000| 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