Version2.1 2021-01-10T05:09:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 29-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN(c1ccccc1)S(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@@H]4[C@@H](N3)c5ccc(cc5)SC C36559326 RHF 6-31G(d) (6D,7F) CN(c1ccccc1)S(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@@H]4[C@@H](N3)c5ccc(cc5)SC C01[X(C26H26N2O2S2)] 168 C1 540 CSc1ccc(cc1)[C@@H]1Nc2ccc(cc2[C@@H]2[C@@H]1CC=C2)S(=O)(=O)N(c1ccccc1)C CSc1ccc(cc1)[C@@H]1Nc2ccc(cc2[C@@H]2[C@@H]1CC=C2)S(=O)(=O)N(c1ccccc1)C CSc1ccc(cc1)[C@@H]2Nc3ccc(cc3[C@H]4C=CC[C@H]24)[S](=O)(=O)N(C)c5ccccc5 InChIKey=WOAJAXPOXUEENC-FXSPECFOSA-N InChI=1S/C26H26N2O2S2/c1-28(19-7-4-3-5-8-19)32(29,30)21-15-16-25-24(17-21)22-9-6-10-23(22)26(27-25)18-11-13-20(31-2)14-12-18/h3-9,11-17,22-23,26-27H,10H2,1-2H3/t22-,23-,26-/m0/s1 InChI=1/C26H26N2O2S2/c1-28(19-7-4-3-5-8-19)32(29,30)21-15-16-25-24(17-21)22-9-6-10-23(22)26(27-25)18-11-13-20(31-2)14-12-18/h3-9,11-17,22-23,26-27H,10H2,1-2H3/t22-,23-,26-/m0/s1 CN(c1ccccc1)S(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@@H]4[C@@H](N3)c5ccc(cc5)SC C01[X(C26H26N2O2S2)] 168 C01 540 CSc1ccc(cc1)[C@@H]1Nc2ccc(cc2[C@@H]2[C@@H]1CC=C2)S(=O)(=O)N(c1ccccc1)C CS[C]1[CH][CH][C]([CH][CH]1)[C@@H]1N[C]2[CH][CH][C]([CH][C]2[C@@H]2[C@@H]1CC=C2)[S@@]([O])(=O)N([C]1[CH][CH][CH][CH][CH]1)C CS[C]1[CH][CH][C]([CH][CH]1)[C@@H]2N[C]3[CH][CH][C]([CH][C]3[C@H]4C=CC[C@H]24)[S]([O])(=O)N(C)[C]5[CH][CH][CH][CH][CH]5 InChIKey=WOAJAXPOXUEENC-FXSPECFOSA-N InChI=1S/C26H26N2O2S2/c1-28(19-7-4-3-5-8-19)32(29,30)21-15-16-25-24(17-21)22-9-6-10-23(22)26(27-25)18-11-13-20(31-2)14-12-18/h3-9,11-17,22-23,26-27H,10H2,1-2H3/t22-,23-,26-/m0/s1 InChI=1/C26H26N2O2S2/c1-28(19-7-4-3-5-8-19)32(29,30)21-15-16-25-24(17-21)22-9-6-10-23(22)26(27-25)18-11-13-20(31-2)14-12-18/h3-9,11-17,22-23,26-27H,10H2,1-2H3/t22-,23-,26-/m0/s1 3447.9695627110 -2053.2639801 1-A 22276.7248 122 418 540 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0.504092 0.530854 0.531798 0.442761 -2052.759888 -2052.733126 -2052.732182 -2052.821220 2.986349D-04 MUNgauss RevisionA2.0 retrievium 10-Jan-2021 DUDE CN(c1ccccc1)S(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@@H]4[C@@H](N3)c5ccc(cc5)SC C36559326 RHF 6-31G(d) (6D,10F) C1 462.143572 |X|Y|Z| 41.150336 43.916327 136.582287 62.728455 27 6 7 16 24 2 1 |36.858105| |13.027917|53.358707| |7.691118|18.093757|36.858105| |5.305300|10.654341|13.724136|36.858105| |4.014093|7.000578|7.938611|13.767608|36.858105| |3.775386|6.159946|6.860386|7.926926|13.738496|36.858105| |4.405302|6.967595|7.925498|6.871921|7.949295|13.762570|36.858105| |6.327705|10.560957|13.725422|7.933599|6.883294|7.935596|13.743398|36.858105| |7.146966|15.672093|7.169082|5.647593|4.112638|3.643245|3.968824|5.304922|388.023441| |5.001327|10.468060|6.545815|6.250208|4.559341|3.815970|3.879390|4.781298|94.805892|73.516695| |6.704286|10.529710|5.028309|4.235397|3.261908|2.930963|3.158196|4.020828|94.627803|13.604908|73.516695| |5.546186|9.405767|5.633904|4.365259|3.551668|3.418774|3.932107|5.158145|76.968793|13.113657|13.114621|36.858105| |4.295447|7.319320|5.235461|4.287759|3.701051|3.671559|4.211603|5.170025|49.541527|11.458335|8.833891|13.730335|36.858105| |3.510352|5.464497|3.989359|3.372729|3.075751|3.178339|3.674582|4.232471|33.725124|7.845219|6.834519|7.957076|13.821414|36.858105| |3.385871|4.916975|3.429996|2.881684|2.620560|2.711307|3.150009|3.648771|29.826241|6.555231|6.565331|6.847742|7.900637|13.635047|36.858105| |3.906072|5.422418|3.529843|2.901858|2.562073|2.598822|3.018866|3.634026|33.661591|6.831676|7.884566|7.907536|6.826788|7.865076|13.523515|36.858105| |5.102140|7.244077|4.323204|3.434863|2.898752|2.856641|3.307541|4.194792|49.520905|8.865236|11.553175|13.686803|7.920580|6.883228|7.925053|13.835410|36.858105| |3.283615|4.330992|2.840046|2.399308|2.156156|2.195394|2.516253|2.934974|25.584533|5.346726|6.420968|4.976903|4.437330|5.063461|7.728627|12.642714|7.435963|36.858105| |2.889113|3.888289|2.560212|2.215700|2.000449|2.017145|2.265378|2.598239|23.556868|5.075296|6.010587|4.425398|4.043871|4.612396|6.652761|9.011433|6.134076|17.463399|0.500000| |3.378496|4.204477|2.697612|2.279204|2.037681|2.063789|2.357826|2.761324|23.877470|4.903354|6.326656|4.200214|3.583983|3.785865|4.965170|7.211553|6.035300|12.583524|0.249970|36.858105| |2.880605|3.574011|2.363817|2.027114|1.847239|1.892859|2.157106|2.463374|19.624568|4.157544|5.112177|3.335829|2.992633|3.225881|4.127973|5.212595|4.363141|8.170566|0.186529|14.420751|36.858105| |2.563619|3.284404|2.240935|1.939579|1.797575|1.865844|2.128207|2.379445|18.060633|3.931513|4.538884|3.145736|2.979728|3.385047|4.467390|5.089020|3.951452|7.859414|0.187696|8.077723|12.551646|36.858105| |2.878174|3.784447|2.594179|2.211913|2.040554|2.127786|2.459705|2.784046|21.220793|4.588739|5.162243|3.968138|3.841067|4.634107|6.916621|7.720338|5.133040|12.414105|0.245475|8.089546|8.118331|12.409824|36.858105| |3.154371|4.092403|2.840177|2.378315|2.199420|2.328300|2.754241|3.139336|22.157598|4.739567|5.277505|4.152834|4.035329|4.820296|6.871699|7.448693|5.250623|9.041326|0.175920|7.091022|7.075144|9.016031|17.524829|0.500000| |2.531465|3.458047|2.440310|2.124913|1.994108|2.090855|2.387493|2.627652|19.636080|4.420798|4.652089|3.682525|3.859989|5.047020|7.519503|6.381315|4.372847|7.513288|0.194953|5.078610|5.014024|7.083715|12.426127|0.251454|36.858105| |2.379008|3.234699|2.329647|2.039791|1.943294|2.067394|2.369426|2.556051|17.856451|4.063475|4.197112|3.247579|3.457573|4.440805|5.917719|4.990977|3.704091|5.544158|0.141070|4.249164|4.415801|6.294646|8.947359|0.228472|17.531318|0.500000| |2.768692|3.927279|2.801966|2.426627|2.269224|2.377841|2.725461|3.019472|22.892371|5.210740|5.212598|4.582015|5.201405|7.937248|13.846324|7.871212|5.196617|6.893059|0.177852|4.528010|4.096673|4.929153|7.927243|0.200796|13.053255|0.256129|53.358707| |2.175820|2.985590|2.097567|1.869178|1.760289|1.821954|2.030271|2.206555|17.184895|3.951690|4.161595|3.084253|3.203732|3.987225|5.305420|4.803058|3.583973|5.819436|0.181160|4.314219|4.362038|5.959011|7.356776|0.152880|12.491259|0.250562|10.469198|36.858105| |1.924851|2.612255|1.848765|1.663867|1.582148|1.643619|1.820133|1.950686|14.721028|3.409437|3.594666|2.540180|2.617882|3.135144|3.894766|3.647159|2.894524|4.390102|0.131602|3.650965|3.941989|5.487180|5.615168|0.125852|7.569351|0.203869|7.004908|13.694909|36.858105| |1.721784|2.344138|1.657251|1.511105|1.440184|1.484684|1.621797|1.727418|13.261471|3.109147|3.270547|2.230479|2.288032|2.667164|3.174620|3.024839|2.501337|3.549207|0.109507|3.083275|3.293145|4.194375|4.114338|0.095832|5.010211|0.133743|5.352357|7.882474|13.769577|36.858105| |1.696022|2.332194|1.639695|1.505264|1.428828|1.458443|1.578947|1.686200|13.421524|3.174829|3.328416|2.246736|2.303165|2.660136|3.119094|2.984267|2.502819|3.427587|0.110269|2.951616|3.028973|3.626519|3.680103|0.085935|4.400197|0.111558|5.099168|6.792046|7.919645|13.708473|36.858105| |1.859219|2.585557|1.805672|1.652143|1.556127|1.579046|1.710581|1.843366|15.206200|3.598792|3.761137|2.597456|2.674265|3.128317|3.722295|3.526498|2.908875|3.990905|0.134901|3.266787|3.203631|3.751551|4.063986|0.093241|4.977861|0.117985|6.081962|7.897047|6.910158|7.967507|13.722949|36.858105| |2.122936|2.959501|2.061860|1.857898|1.739748|1.774420|1.948380|2.122459|17.528080|4.088193|4.278853|3.126961|3.247602|3.970555|5.068125|4.645329|3.585983|5.321653|0.184547|3.967480|3.792154|4.593807|5.489604|0.120176|7.454962|0.158138|8.932025|13.716809|7.983964|6.889939|7.902496|13.745140|36.858105| |1.478376|2.033560|1.433412|1.333142|1.271455|1.291058|1.380905|1.462648|11.639510|2.786643|2.907823|1.889736|1.928059|2.163444|2.438549|2.363854|2.064706|2.640420|0.083071|2.378146|2.438789|2.778643|2.753430|0.066827|3.115289|0.081505|3.799657|4.149922|4.698814|6.891482|10.667192|6.890348|4.693012|388.023441| |1.471153|2.000790|1.393742|1.293793|1.225318|1.237017|1.322987|1.411855|11.444239|2.713964|2.912666|1.832879|1.826047|2.006884|2.274261|2.290272|2.029840|2.620848|0.083120|2.455345|2.542680|2.804111|2.662755|0.064425|2.835647|0.073302|3.431366|3.619549|4.001938|5.320182|6.857289|5.356060|4.014157|74.591943|36.858105| |17.529467|12.146624|6.500568|4.499378|3.623321|3.593115|4.396098|6.337062|44.319130|7.839040|10.341465|5.885286|4.536601|3.839921|3.834275|4.546457|5.874482|3.808728|0.089888|3.962183|3.347854|2.950485|3.350884|0.104886|2.862499|0.074697|4.228692|2.401206|2.113554|1.864682|1.818339|1.990797|2.302871|11.138184|1.556774|0.500000| |17.680603|12.454111|5.683577|4.426712|3.425355|3.169132|3.546859|4.699474|48.372116|8.448650|14.014285|5.069357|3.847641|3.194846|3.152849|3.732274|4.920553|3.235171|0.080351|3.430357|2.894487|2.517375|2.769669|0.082359|2.417340|0.062534|3.546761|2.116631|1.878122|1.694758|1.680638|1.843772|2.087354|10.478771|1.482005|0.299897|0.500000| |17.628986|12.565875|7.336277|5.395800|4.200873|3.974592|4.588544|6.294670|38.071669|7.516603|8.920366|4.327248|3.619861|3.049541|2.926238|3.262308|3.999641|2.826987|0.069780|2.923879|2.577736|2.322557|2.561910|0.078289|2.280940|0.060522|3.357075|1.974885|1.772454|1.593412|1.563045|1.695700|1.916655|9.770380|1.366296|0.300312|0.300977|0.500000| |4.973376|9.866806|8.957331|17.765624|8.889759|5.635598|4.955302|5.657455|41.046526|12.275643|7.987972|4.124483|3.931185|3.096439|2.682788|2.740949|3.277385|2.290834|0.059521|2.192310|1.942668|1.844722|2.083999|0.061353|1.999825|0.052952|3.087810|1.785247|1.591580|1.457440|1.462696|1.608613|1.794502|9.274800|1.272287|0.113852|0.122932|0.138186|0.500000| |3.374983|5.683359|5.650330|8.941940|17.719850|8.908110|5.649677|4.957544|25.208387|7.192864|5.181329|3.060336|3.191881|2.707481|2.329167|2.273845|2.544465|1.943094|0.050657|1.841969|1.680293|1.638674|1.842195|0.054586|1.812961|0.049137|2.787864|1.623027|1.468191|1.347741|1.342617|1.458148|1.614194|8.569818|1.161606|0.084753|0.082985|0.098077|0.214554|0.500000| |3.128311|4.906634|4.945363|5.641108|8.905538|17.716235|8.914703|5.643572|21.597300|5.688696|4.478249|2.911741|3.158243|2.834211|2.444860|2.319889|2.494203|1.994771|0.051285|1.876562|1.742441|1.733238|1.959747|0.059304|1.946867|0.053985|2.987652|1.711349|1.558347|1.414306|1.387080|1.492075|1.664205|8.783735|1.179472|0.083866|0.074902|0.091577|0.123919|0.214641|0.500000| |3.806682|5.654121|5.643743|4.951374|5.647215|8.910607|17.716311|8.928209|24.072632|5.809347|4.953663|3.519926|3.821162|3.535103|3.094220|2.917634|3.082463|2.476719|0.061710|2.317838|2.156633|2.159331|2.489777|0.078380|2.433875|0.068337|3.742817|2.054561|1.856898|1.646278|1.587725|1.706430|1.944581|9.854361|1.321842|0.109875|0.087070|0.109906|0.107563|0.124100|0.214655|0.500000| |6.734662|9.673437|8.907790|5.643203|4.958316|5.648269|8.921599|17.729288|36.609464|7.695552|7.211371|5.530987|5.358860|4.581848|4.119521|4.180304|4.767901|3.353855|0.080241|3.164056|2.813605|2.708647|3.209288|0.103623|2.954348|0.079918|4.588143|2.418824|2.128161|1.859955|1.798742|1.964072|2.288398|10.976933|1.492638|0.216600|0.136744|0.177286|0.124390|0.107618|0.124183|0.215692|0.500000| |4.034856|7.258208|5.653999|4.923983|4.294934|4.165549|4.576182|5.387208|47.199134|13.050071|8.134700|8.917028|17.755103|8.946098|5.630749|4.931110|5.639792|3.550583|0.091970|2.990328|2.565207|2.559310|3.178991|0.092712|3.244061|0.082987|5.727847|2.777382|2.327581|2.068132|2.089627|2.398668|2.831874|12.676826|1.683429|0.113106|0.099840|0.097470|0.124357|0.102660|0.098639|0.111873|0.142484|0.500000| |3.025245|4.698779|3.581383|3.152201|2.987148|3.140361|3.560575|3.864373|27.862204|6.864292|5.733239|5.655881|8.953266|17.706237|8.884876|5.607183|4.956455|4.134065|0.107894|3.200680|2.834772|3.047053|4.038384|0.116236|4.684376|0.120098|9.867361|3.823012|3.068269|2.631815|2.622207|3.054180|3.802987|15.275868|1.955054|0.090399|0.076607|0.075166|0.080143|0.073991|0.079533|0.097124|0.112855|0.216008|0.500000| |5.477205|7.151305|4.040934|3.249226|2.717509|2.643015|3.018076|3.812295|47.458539|8.221039|13.381940|8.939564|5.651046|4.960531|5.635279|8.957472|17.751601|6.805438|0.160006|6.625854|4.583907|3.861319|4.638593|0.130059|3.803056|0.090868|5.709430|3.238622|2.691325|2.363014|2.368411|2.714307|3.248696|14.106657|1.992201|0.173756|0.158466|0.116721|0.087946|0.066869|0.064351|0.077991|0.119214|0.124344|0.107639|0.500000| |3.698202|4.490007|2.788263|2.353300|2.073012|2.069304|2.345671|2.781166|25.666241|5.151170|7.170613|4.291059|3.496235|3.508838|4.331264|6.260733|6.166541|8.296474|0.191808|17.728729|8.945738|5.611266|5.630246|0.146851|4.025325|0.096195|5.181425|3.545418|3.059313|2.674887|2.615647|2.896549|3.404597|15.449743|2.268962|0.119134|0.108317|0.087576|0.063593|0.052111|0.051976|0.063172|0.087621|0.081971|0.082283|0.215358|0.500000| |2.705658|3.305081|2.188341|1.894027|1.731691|1.770607|2.003087|2.269589|17.824780|3.803074|4.706638|2.905158|2.606528|2.750950|3.363929|4.098691|3.656149|5.650023|0.138734|8.945212|17.718770|8.337698|5.649783|0.146647|3.962703|0.101143|4.538495|3.594596|3.403785|2.950996|2.719415|2.809823|3.193118|16.086871|2.404511|0.086315|0.076414|0.068337|0.050653|0.043981|0.045475|0.055681|0.071388|0.063319|0.068209|0.109251|0.206826|0.500000| |2.287504|2.970635|2.031894|1.786051|1.661950|1.714366|1.927206|2.131563|16.555330|3.665335|4.190552|2.840450|2.720001|3.089872|3.993003|4.406721|3.490754|6.544414|0.182544|6.450899|8.850666|17.532613|8.670247|0.174623|6.554691|0.159921|6.172484|6.677726|6.623181|5.118907|4.321162|4.334947|5.141839|22.904924|3.309857|0.071563|0.062990|0.057842|0.047559|0.042435|0.044495|0.054143|0.066176|0.065686|0.078590|0.095135|0.134552|0.192238|0.500000| |2.424958|3.087549|2.141214|1.860331|1.743124|1.828147|2.091504|2.306642|16.560612|3.637815|4.121611|2.824684|2.717245|3.071783|3.887624|4.215062|3.414581|5.671064|0.136888|5.931976|8.711199|17.545249|8.678369|0.223837|6.038617|0.169849|5.896875|5.059349|5.066121|3.909174|3.283346|3.280233|3.880922|18.364995|2.582634|0.077554|0.065534|0.062067|0.048883|0.044181|0.047490|0.059721|0.073098|0.065916|0.078482|0.092505|0.126127|0.201717|0.302279|0.500000| |2.546650|3.666811|2.685549|2.368055|2.255020|2.383327|2.705724|2.915226|21.135981|4.967216|4.746078|4.076511|4.883731|7.534931|9.428229|5.786263|4.307482|5.069401|0.135296|3.665122|3.405254|4.054583|5.789139|0.154657|9.097979|0.227289|26.069328|6.631598|4.809999|3.783794|3.616030|4.242556|5.872712|19.499179|2.413507|0.078132|0.066220|0.063933|0.061293|0.056857|0.061795|0.076539|0.088690|0.115250|0.227654|0.098487|0.088327|0.079613|0.106245|0.103416|0.500000| |1.907883|2.564974|1.827930|1.640756|1.568606|1.643562|1.830846|1.951319|14.185932|3.273520|3.452249|2.427900|2.498692|2.970955|3.646295|3.429591|2.754035|4.099538|0.116131|3.541103|3.971175|5.752009|5.572277|0.131131|7.057150|0.221914|6.450446|8.901534|17.691663|8.957612|5.645437|4.969462|5.660247|27.698472|3.439647|0.058553|0.051421|0.049161|0.043363|0.040363|0.043423|0.052388|0.059509|0.062010|0.081053|0.071457|0.082209|0.096643|0.184623|0.161328|0.124367|0.500000| |1.593871|2.159319|1.533203|1.404835|1.345814|1.390134|1.513466|1.600817|12.076719|2.840050|2.984734|1.997126|2.042877|2.345860|2.732692|2.624724|2.218607|3.042872|0.091544|2.742079|2.979476|3.726171|3.523767|0.084819|4.095950|0.114250|4.487739|5.624668|8.925170|17.730053|8.917590|5.659304|4.961941|46.836030|5.227665|0.047813|0.043604|0.041291|0.037652|0.035100|0.036964|0.042835|0.047753|0.051820|0.064640|0.058769|0.066931|0.076152|0.124426|0.100409|0.089265|0.216446|0.500000| |1.801330|2.525173|1.758741|1.623600|1.526636|1.535884|1.647975|1.774426|15.017749|3.596852|3.735118|2.525401|2.594682|2.969282|3.414125|3.265731|2.783664|3.569924|0.120640|2.980685|2.863601|3.205484|3.467492|0.081664|4.063953|0.097593|5.295999|5.633285|4.972330|5.659868|8.927175|17.729005|8.927360|46.840810|5.290855|0.052994|0.049911|0.045631|0.044241|0.039944|0.040327|0.045354|0.052004|0.065365|0.080676|0.072634|0.075427|0.070760|0.100347|0.078415|0.103932|0.107823|0.124343|0.500000| |2.298148|3.255541|2.252286|2.024353|1.878981|1.901684|2.085601|2.294319|19.817556|4.631945|4.803297|3.634350|3.806231|4.717035|6.075497|5.449217|4.160226|5.766708|0.205598|4.100412|3.703162|4.236971|5.348679|0.120170|6.887320|0.143193|9.981852|8.913925|5.663141|4.963275|5.641843|8.949103|17.743927|27.684917|3.454636|0.068935|0.062774|0.057016|0.054455|0.048300|0.049196|0.057220|0.068417|0.090690|0.122717|0.102086|0.099630|0.086167|0.124710|0.098953|0.177647|0.124208|0.107721|0.216414|0.500000| |1.363080|1.855461|1.296048|1.210692|1.150055|1.158922|1.232674|1.309482|10.570856|2.522651|2.693306|1.670974|1.665803|1.813122|2.022215|2.033824|1.830447|2.287198|0.071431|2.167706|2.237447|2.428019|2.313009|0.056930|2.446516|0.064008|3.014381|3.015374|3.299227|4.205632|5.113210|4.224665|3.306475|57.166815|17.596099|0.039844|0.038197|0.035330|0.033159|0.030409|0.030789|0.034196|0.038264|0.043024|0.049294|0.050085|0.056360|0.059481|0.077865|0.062951|0.059425|0.081169|0.118819|0.119855|0.081447|0.500000| |1.547711|2.107544|1.456436|1.350019|1.270616|1.275927|1.364092|1.465322|12.182153|2.881528|3.125574|1.952169|1.928083|2.106674|2.396810|2.447758|2.176721|2.814293|0.091310|2.634581|2.680195|2.893616|2.770872|0.066495|2.909005|0.073569|3.562636|3.694069|3.867252|4.833100|6.404974|5.720191|4.274830|55.886958|17.614718|0.045410|0.043543|0.039711|0.037009|0.033433|0.033657|0.037656|0.043012|0.049170|0.056462|0.059657|0.068101|0.070025|0.094677|0.072531|0.068799|0.091352|0.124376|0.165861|0.104424|0.300263|0.500000| 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