Version2.1 2021-01-07T16:55:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc2c(cc1NC(=S)NC(=O)c3ccc4c(c3)OCO4)nn(n2)c5ccc(cc5)OC C32127789 RHF 6-31G(d) (6D,7F) Cc1cc2c(cc1NC(=S)NC(=O)c3ccc4c(c3)OCO4)nn(n2)c5ccc(cc5)OC C01[X(C23H19N5O4S1)] 150 C1 537 COc1ccc(cc1)n1nc2c(n1)cc(c(c2)C)NC(=S)NC(=O)c1ccc2c(c1)OCO2 COc1ccc(cc1)n1nc2c(n1)cc(c(c2)C)NC(=S)NC(=O)c1ccc2c(c1)OCO2 COc1ccc(cc1)n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5OCOc5c4)cc3n2 InChIKey=TURCFVQOLHDPBV-UHFFFAOYSA-N InChI=1S/C23H19N5O4S/c1-13-9-18-19(27-28(26-18)15-4-6-16(30-2)7-5-15)11-17(13)24-23(33)25-22(29)14-3-8-20-21(10-14)32-12-31-20/h3-11H,12H2,1-2H3,(H2,24,25,29,33) InChI=1/C23H19N5O4S/c1-13-9-18-19(27-28(26-18)15-4-6-16(30-2)7-5-15)11-17(13)24-23(33)25-22(29)14-3-8-20-21(10-14)32-12-31-20/h3-11H,12H2,1-2H3,(H2,24,25,29,33)/f/h24-25H Cc1cc2c(cc1NC(=S)NC(=O)c3ccc4c(c3)OCO4)nn(n2)c5ccc(cc5)OC C01[X(C23H19N5O4S1)] 150 C01 537 COc1ccc(cc1)n1nc2c(n1)cc(c(c2)C)NC(=S)NC(=O)c1ccc2c(c1)OCO2 CO[C]1[CH][CH][C]([CH][CH]1)[N@@]1[N][C]2[C]([N]1)[CH]=[C]([C](=[CH]2)C)NC(=S)NC(=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2 CO[C]1[CH][CH][C]([CH][CH]1)N2[N][C]3C=C(C)C(=C[C]3[N]2)NC(=S)NC(=O)[C]4[CH][CH][C]5OCO[C]5[CH]4 InChIKey=TURCFVQOLHDPBV-UHFFFAOYSA-N InChI=1S/C23H19N5O4S/c1-13-9-18-19(27-28(26-18)15-4-6-16(30-2)7-5-15)11-17(13)24-23(33)25-22(29)14-3-8-20-21(10-14)32-12-31-20/h3-11H,12H2,1-2H3,(H2,24,25,29,33) InChI=1/C23H19N5O4S/c1-13-9-18-19(27-28(26-18)15-4-6-16(30-2)7-5-15)11-17(13)24-23(33)25-22(29)14-3-8-20-21(10-14)32-12-31-20/h3-11H,12H2,1-2H3,(H2,24,25,29,33)/f/h24-25H 3089.0659232102 -1851.1830252 1-A 34174.5064 120 417 537 |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| -91.87830 -20.62322 -20.61835 -20.59650 -20.55095 -15.71417 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|3.261325|4.338340|5.485291|9.214287|9.233868|5.496412|4.367915|4.529958|2.881595|20.535891|3.315208|2.093038|3.583208|1.868479|1.876834|1.675223|1.527646|1.522496|1.660669|2.451166|1.307479|2.463622|19.961770|53.358707| |3.822222|5.201928|7.620172|14.386384|8.652975|5.376669|4.703154|4.732952|2.981353|21.278543|3.390332|2.145929|3.716800|1.891495|1.869019|1.660804|1.527098|1.538626|1.690839|2.482342|1.314076|2.458603|11.703529|19.891099|53.358707| |2.635560|3.285101|3.964470|5.537550|5.543202|3.969299|3.301248|3.645840|2.388680|17.166594|2.826351|1.821792|3.130530|1.653606|1.670092|1.512766|1.387039|1.377028|1.485996|2.235260|1.200898|2.258647|10.904170|18.216117|10.887688|36.858105| |2.318724|2.829997|3.227848|4.246531|4.659083|3.608507|2.958988|3.382891|2.248047|16.121976|2.702488|1.749520|2.985692|1.608785|1.645623|1.501843|1.370773|1.348774|1.444086|2.189965|1.185205|2.240318|9.264750|10.648793|7.137274|13.698422|36.858105| |1.999928|2.364652|2.662047|3.308171|3.492077|2.863275|2.439439|2.868506|1.936408|13.937189|2.366781|1.555815|2.667604|1.445120|1.478797|1.364377|1.253625|1.232500|1.310128|2.015769|1.095938|2.065093|6.213826|7.024594|5.434439|7.967948|13.856204|36.858105| |1.912681|2.226350|2.540747|3.082092|3.083671|2.542495|2.233437|2.633711|1.784181|12.889884|2.186832|1.449978|2.505985|1.345712|1.365936|1.263786|1.170694|1.157513|1.230222|1.903649|1.033236|1.935072|5.183909|6.178674|5.180567|6.869470|7.919849|13.667875|36.858105| |2.079737|2.429434|2.857218|3.484498|3.305745|2.661447|2.371357|2.753630|1.853000|13.411857|2.251981|1.490963|2.590794|1.372201|1.380475|1.270843|1.181256|1.175666|1.256302|1.933841|1.043952|1.947596|5.430682|7.008286|6.195236|7.945503|6.866224|7.938871|13.748527|36.858105| |2.450936|2.950799|3.607598|4.661984|4.258134|3.236042|2.846625|3.204748|2.123844|15.348772|2.538755|1.660822|2.882649|1.511565|1.514755|1.380928|1.278795|1.276413|1.374287|2.087747|1.121070|2.094099|7.164438|10.684355|9.268214|13.816364|7.935359|6.891930|7.929829|13.724148|36.858105| |1.685451|1.923847|2.155951|2.531332|2.539105|2.165679|1.932145|2.323199|1.590162|11.492032|1.972181|1.320387|2.286023|1.235292|1.255858|1.171055|1.089255|1.075432|1.136451|1.777537|0.968616|1.810875|4.116443|4.681388|4.090036|4.628586|5.299879|8.205457|14.158708|7.873263|5.198597|73.516695| |1.588606|1.786888|2.005368|2.300639|2.253709|1.942835|1.767741|2.137978|1.469285|10.635936|1.829313|1.233503|2.147372|1.154758|1.167677|1.091799|1.021883|1.012898|1.069453|1.681958|0.915794|1.704044|3.535548|4.041884|3.697206|3.797750|3.986603|5.259614|8.017801|6.725486|4.515142|24.188079|36.858105| |17.532056|8.818821|5.929946|4.309899|3.976597|4.586863|6.639290|9.130569|5.350493|30.672904|6.162880|3.778444|6.617661|3.065963|2.777027|2.349473|2.202136|2.336619|2.730002|3.688774|1.856717|3.422843|4.256346|4.036871|4.604044|2.437776|2.177178|1.891591|1.805690|1.946739|2.266834|2.848173|1.511016|0.500000| |17.578906|8.854545|5.938746|4.319304|3.987924|4.601320|6.673331|9.073080|6.331203|42.057771|6.584932|4.154920|7.768013|3.180772|2.810569|2.344264|2.202104|2.366039|2.820241|3.721916|1.859249|3.402558|4.265375|4.043555|4.610565|2.441078|2.180789|1.894204|1.807490|1.948129|2.268582|2.850733|1.512133|0.301883|0.500000| |17.594864|8.894922|7.365434|4.759091|3.961332|4.140653|5.511102|6.569062|4.212793|28.162384|4.749710|3.064697|5.597688|2.524348|2.303182|1.987714|1.882057|1.996103|2.298898|3.209070|1.628308|2.971737|4.291837|4.279303|5.158849|2.582633|2.244461|1.956058|1.900026|2.092654|2.463317|2.982959|1.597327|0.302162|0.301437|0.500000| |7.012382|8.975721|17.741118|8.776669|5.561064|4.842605|5.573759|5.640393|3.510749|24.614430|3.914739|2.490190|4.426961|2.123026|2.017871|1.767919|1.651181|1.706540|1.916211|2.753826|1.428597|2.636561|5.924845|6.440185|9.147977|3.652726|2.956712|2.504740|2.454191|2.810762|3.512744|3.733024|1.986445|0.152536|0.152553|0.224661|0.500000| |4.076186|5.535486|4.843689|5.556145|8.734697|17.755736|8.996992|9.931002|5.705114|35.007137|6.121047|3.420054|5.446566|2.967104|3.079304|2.587154|2.237992|2.192630|2.449331|3.378102|1.786857|3.467269|9.088043|6.422132|5.916570|3.642041|3.500019|2.806821|2.448473|2.497496|2.955001|3.749720|1.878517|0.108042|0.108383|0.095425|0.105692|0.500000| |6.165748|6.533740|4.587715|4.069788|4.511078|6.394369|9.195789|25.996461|9.479838|38.363486|11.033990|5.249490|7.902601|4.215544|4.033465|3.199207|2.809806|2.866972|3.378318|4.306387|2.188945|4.209362|4.802431|4.159871|4.345425|2.503101|2.334235|1.999495|1.844183|1.925044|2.222005|2.909231|1.511537|0.196915|0.163570|0.128018|0.106493|0.168300|0.500000| |3.986035|3.975325|3.137269|2.926559|3.271516|4.309030|5.044373|10.928109|9.380519|38.483348|26.043547|9.364657|10.949415|7.584061|7.344751|4.916406|4.032046|4.066920|5.043231|5.664901|2.830870|5.621784|3.774721|3.290178|3.331299|2.068291|1.991561|1.744770|1.605777|1.645992|1.850785|2.577366|1.341554|0.120135|0.117562|0.090580|0.076602|0.127766|0.247669|0.500000| |2.752935|2.802293|2.379224|2.316192|2.609793|3.232239|3.398829|5.992587|5.136339|28.900127|9.897292|6.926054|8.751362|8.917908|17.733310|8.943040|5.731339|5.008516|5.604900|6.589597|3.451325|7.435338|3.191624|2.792605|2.752623|1.814297|1.796419|1.601732|1.466657|1.477092|1.627332|2.386345|1.240094|0.079968|0.080948|0.066235|0.059350|0.100345|0.124716|0.238283|0.500000| |2.070970|2.080317|1.836390|1.802346|1.986123|2.322232|2.389362|3.879804|3.100778|19.058540|5.254548|4.061210|5.952897|5.593617|8.796340|17.753835|8.930761|5.629574|4.876180|7.762572|4.652970|12.201129|2.511029|2.248746|2.208556|1.501708|1.503983|1.370368|1.264287|1.263523|1.367104|2.088174|1.092205|0.060447|0.059860|0.051621|0.046929|0.070568|0.082412|0.119515|0.213932|0.500000| |2.644757|2.404436|2.056801|1.894029|1.974637|2.289704|2.577370|4.295149|3.737346|23.734718|6.557382|7.164397|13.277919|8.815438|5.607718|4.877497|5.628016|8.920083|17.771923|12.134461|4.645525|7.760401|2.402369|2.218864|2.280223|1.458441|1.407997|1.279378|1.208236|1.240093|1.357486|1.984578|1.054769|0.077628|0.081582|0.066098|0.053878|0.064652|0.089941|0.124137|0.123489|0.106291|0.500000| |1.658881|1.593546|1.433401|1.376414|1.451442|1.626515|1.715928|2.676274|2.161036|14.320640|3.458454|2.961596|5.015650|3.755929|3.761895|4.634610|6.660270|6.656487|4.637695|16.560933|17.605222|16.561853|1.842696|1.709921|1.715151|1.158658|1.146294|1.063307|1.003184|1.011795|1.083271|1.676002|0.892042|0.048052|0.048723|0.042733|0.037801|0.047085|0.056052|0.071439|0.087594|0.115542|0.115310|0.500000| |1.677432|1.600555|1.438052|1.374720|1.443486|1.616131|1.714192|2.677453|2.115843|13.679505|3.398515|2.846925|4.761030|3.589874|3.594527|4.421951|6.328212|6.319872|4.421839|16.594887|17.671709|16.582520|1.827987|1.700510|1.711637|1.151111|1.135430|1.053064|0.995601|1.006459|1.078412|1.662675|0.886276|0.049286|0.048747|0.043284|0.038017|0.046561|0.057130|0.071693|0.083984|0.111100|0.110774|0.297093|0.500000| |2.359317|2.901213|3.212201|4.215144|5.015022|3.979206|3.149333|3.622144|2.404571|17.134293|2.890941|1.856187|3.139400|1.711040|1.766803|1.608351|1.455491|1.423314|1.523081|2.298680|1.246601|2.371026|10.457747|9.781876|6.562413|8.912710|17.779322|8.950240|5.639027|4.953316|5.653975|7.611798|3.331241|0.061859|0.061988|0.062413|0.079907|0.111129|0.069152|0.059481|0.054094|0.044939|0.040995|0.033471|0.033083|0.500000| |1.842636|2.153317|2.370858|2.877811|3.096973|2.633007|2.250585|2.696765|1.836640|13.198331|2.268611|1.498518|2.562139|1.403695|1.445919|1.342313|1.231952|1.205140|1.274066|1.973659|1.078270|2.036430|5.366327|5.679458|4.528681|5.651132|8.928498|17.744208|8.952211|5.662403|4.964087|13.495463|4.873430|0.048758|0.048830|0.049823|0.061867|0.073253|0.052415|0.046612|0.043535|0.037649|0.034447|0.029115|0.028784|0.214546|0.500000| |1.965550|2.252753|2.642256|3.108926|2.888298|2.378558|2.167180|2.542547|1.720965|12.475172|2.103524|1.403691|2.451733|1.294144|1.296350|1.197505|1.119451|1.117668|1.192658|1.846704|0.996603|1.851615|4.543485|5.701882|5.392761|5.671805|4.952820|5.632716|8.869404|17.769195|8.976375|12.469736|7.438559|0.051192|0.051215|0.055555|0.073791|0.061881|0.049607|0.042630|0.038297|0.033014|0.032819|0.026854|0.026746|0.107604|0.124148|0.500000| |2.623779|3.142923|3.979553|5.020987|4.226961|3.220436|2.919993|3.261343|2.154781|15.589805|2.564243|1.680748|2.935888|1.520133|1.510039|1.373023|1.277357|1.282978|1.386894|2.101513|1.123447|2.089662|6.584566|9.813558|10.476217|8.957942|5.650882|4.966609|5.648312|8.919800|17.778510|7.448536|3.908540|0.066808|0.066833|0.074623|0.111644|0.079891|0.062866|0.051683|0.044829|0.037556|0.038257|0.030119|0.030049|0.124417|0.107793|0.217066|0.500000| |1.608136|1.804113|2.034749|2.322488|2.247512|1.934474|1.770890|2.138656|1.460566|10.488626|1.821091|1.226590|2.134279|1.148500|1.159601|1.084615|1.016657|1.008841|1.065184|1.676788|0.912225|1.696084|3.493065|4.030680|3.748491|3.744290|3.790240|4.759855|7.034435|6.727582|4.577755|16.438062|17.561551|0.042640|0.042244|0.045122|0.056377|0.051652|0.042224|0.037187|0.034148|0.030110|0.029209|0.024632|0.024572|0.088112|0.119865|0.223781|0.112912|0.500000| 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3089.066146 -1851.183107 2.001148 40DFC7FFFFFFFFEE 451508970A55B6C5 44966F900B06184A 4219708B27400005 3BED83C93FFFFFFD 4480E4AAECC21423