Version2.1 2020-12-17T06:39:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 21-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)N1CCc2c(sc(c2C(=O)N)NC(=O)CCCS(=O)(=O)c3ccc(cc3)Cl)C1 C10021203 RHF 6-31G(d) (6D,7F) CCOC(=O)N1CCc2c(sc(c2C(=O)N)NC(=O)CCCS(=O)(=O)c3ccc(cc3)Cl)C1 C01[X(C21H24Cl1N3O6S2)] 165 C1 555 CCOC(=O)N1CCc2c(C1)sc(c2C(=O)N)NC(=O)CCCS(=O)(=O)c1ccc(cc1)Cl CCOC(=O)N1CCc2c(C1)sc(c2C(=O)N)NC(=O)CCCS(=O)(=O)c1ccc(cc1)Cl CCOC(=O)N1CCc2c(C1)sc(NC(=O)CCC[S](=O)(=O)c3ccc(Cl)cc3)c2C(N)=O InChIKey=XIWIOHCDVIVRRO-UHFFFAOYSA-N InChI=1S/C21H24ClN3O6S2/c1-2-31-21(28)25-10-9-15-16(12-25)32-20(18(15)19(23)27)24-17(26)4-3-11-33(29,30)14-7-5-13(22)6-8-14/h5-8H,2-4,9-12H2,1H3,(H2,23,27)(H,24,26) InChI=1/C21H24ClN3O6S2/c1-2-31-21(28)25-10-9-15-16(12-25)32-20(18(15)19(23)27)24-17(26)4-3-11-33(29,30)14-7-5-13(22)6-8-14/h5-8H,2-4,9-12H2,1H3,(H2,23,27)(H,24,26)/f/h24H,23H2 CCOC(=O)N1CCc2c(sc(c2C(=O)N)NC(=O)CCCS(=O)(=O)c3ccc(cc3)Cl)C1 C01[X(C21H24Cl1N3O6S2)] 165 C01 555 CCOC(=O)N1CCc2c(C1)sc(c2C(=O)N)NC(=O)CCCS(=O)(=O)c1ccc(cc1)Cl CCOC(=O)N1CC[C]2=C(C1)S[C]([C]2C(=O)N)NC(=O)CCCS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)Cl CCOC(=O)N1CCC2=C(C1)S[C](NC(=O)CCC[S](=O)(=O)[C]3[CH][CH][C](Cl)[CH][CH]3)[C]2C(N)=O InChIKey=XIWIOHCDVIVRRO-UHFFFAOYSA-N InChI=1S/C21H24ClN3O6S2/c1-2-31-21(28)25-10-9-15-16(12-25)32-20(18(15)19(23)27)24-17(26)4-3-11-33(29,30)14-7-5-13(22)6-8-14/h5-8H,2-4,9-12H2,1H3,(H2,23,27)(H,24,26) InChI=1/C21H24ClN3O6S2/c1-2-31-21(28)25-10-9-15-16(12-25)32-20(18(15)19(23)27)24-17(26)4-3-11-33(29,30)14-7-5-13(22)6-8-14/h5-8H,2-4,9-12H2,1H3,(H2,23,27)(H,24,26)/f/h24H,23H2 3644.9565695716 -2676.2396833 1-A 41173.6715 134 421 555 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.84502 -92.18814 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64.625513 21 6 7 16 17 2 2
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|2.016159|2.204261|4.620765|2.892680|4.745424|4.828223|4.026013|5.772713|7.209008|5.078167|33.878995|7.703488|12.860806|36.858105| |1.813428|1.950285|4.015600|2.460443|4.065472|3.990904|3.243437|4.250178|5.125301|4.072328|29.791667|6.707900|8.062924|15.699873|73.516695| |1.994358|2.218438|4.594654|2.944453|4.975340|4.811005|4.175959|6.235393|6.281894|4.402216|27.158641|5.197511|7.831490|14.062087|15.240079|53.358707| |2.007926|2.092632|4.376983|2.562318|4.062902|4.193826|3.126173|3.763616|5.198040|4.980170|49.597827|13.834893|7.819338|6.539087|12.629652|6.111951|53.358707| |1.927646|1.965226|4.051759|2.311796|3.667164|3.684332|2.670233|3.050586|3.988149|4.113983|43.141230|7.781936|5.134207|4.456319|8.602513|4.631638|18.982655|36.858105| |2.061116|2.068329|4.276885|2.388685|3.741584|3.784699|2.658573|2.937489|3.829582|4.234071|48.325159|6.720930|4.535262|3.760498|6.866099|4.082176|11.515634|15.937220|73.516695| |1.674354|1.702266|3.435377|1.963202|3.175464|3.056944|2.248064|2.548741|3.138226|3.133267|29.129316|5.085986|3.939365|3.796000|7.816004|4.102766|10.740672|12.553099|14.144604|36.858105| |1.591174|1.592652|3.172583|1.784387|2.892559|2.726733|1.973423|2.173565|2.607967|2.679418|24.599151|3.832227|3.080989|2.929994|5.782119|3.321425|6.908500|7.532362|12.141553|12.477883|36.858105| |1.413026|1.416759|2.786984|1.574073|2.584661|2.376620|1.738163|1.908415|2.222620|2.240481|19.466873|3.053760|2.595085|2.566996|5.138074|2.987550|5.268770|4.919073|7.871464|7.596089|12.444404|36.858105| |1.325678|1.314201|2.555173|1.427842|2.351854|2.124616|1.538215|1.656176|1.896470|1.940538|16.581200|2.470522|2.139228|2.090629|4.061778|2.496653|4.007622|3.615346|6.294944|4.632496|6.951310|10.662857|388.023441| |1.354247|1.332932|2.580320|1.430842|2.353620|2.114909|1.515233|1.628878|1.863785|1.919857|16.396068|2.403175|2.083618|2.021962|3.873369|2.433211|3.834554|3.442874|6.155042|4.180147|6.016732|7.293931|94.240473|73.516695| |1.327102|1.311991|2.551848|1.422451|2.338995|2.116750|1.530408|1.628229|1.861785|1.925460|16.490222|2.399456|2.073670|1.999234|3.844553|2.389278|3.821816|3.445153|6.195127|4.177015|6.020362|7.292663|94.248915|13.567024|73.516695| |1.187277|1.182281|2.280652|1.281739|2.132334|1.894287|1.384460|1.490279|1.674598|1.688404|13.968837|2.106653|1.879620|1.880060|3.673410|2.284685|3.357180|2.860281|4.867330|3.587680|4.544535|6.791608|76.410078|13.016558|13.016731|36.858105| |1.146010|1.141037|2.190082|1.230623|2.055270|1.808724|1.321125|1.425631|1.590270|1.594721|13.027569|1.970415|1.779812|1.796248|3.500178|2.206712|3.109159|2.593661|4.398984|3.188385|3.840050|5.320308|49.500508|11.481553|8.826442|13.740138|36.858105| |1.061270|1.059210|2.023150|1.140137|1.915477|1.668266|1.224487|1.318126|1.453282|1.448571|11.634302|1.761146|1.616243|1.646506|3.203446|2.047081|2.739770|2.228677|3.771067|2.675997|3.063310|3.999542|33.654437|7.844135|6.818388|7.957711|13.771854|36.858105| |1.020485|1.020639|1.948698|1.101005|1.853715|1.611390|1.188208|1.274027|1.398182|1.391883|11.116584|1.680701|1.549868|1.581212|3.078249|1.969951|2.601034|2.100160|3.553805|2.503351|2.825676|3.637823|29.998479|6.584591|6.584684|6.945153|7.981778|13.760660|36.858105| |1.048508|1.048994|2.009881|1.136083|1.907940|1.669256|1.232294|1.317916|1.452501|1.451013|11.667645|1.759920|1.611917|1.634770|3.188092|2.021797|2.735611|2.229535|3.780249|2.675614|3.064131|4.000034|33.654968|6.817990|7.843806|7.957674|6.846502|7.884875|13.760642|36.858105| |1.130010|1.128312|2.173301|1.225536|2.045978|1.809981|1.330929|1.425363|1.589246|1.597973|13.074342|1.968695|1.774044|1.781058|3.480195|2.175173|3.103085|2.595005|4.413549|3.187727|3.841655|5.321435|49.502220|8.825675|11.480389|13.739973|7.896453|6.846507|7.981776|13.771848|36.858105| |0.936363|0.938137|1.781406|1.008483|1.708009|1.467952|1.086065|1.160571|1.258880|1.247773|9.808444|1.479436|1.384031|1.420744|2.750492|1.793026|2.254335|1.783707|3.023746|2.072412|2.262618|2.761578|21.662115|4.954942|4.954992|4.251502|4.781319|7.057127|10.961809|7.057061|4.781299|448.794386| |4.061972|4.671970|12.755068|7.713757|9.450484|17.869625|7.733706|6.366434|7.492493|12.651221|48.062653|4.830506|5.032791|3.698648|5.513990|4.690998|4.922082|3.211728|6.053680|2.566124|2.288295|1.949030|12.345027|3.073882|3.090223|1.522106|1.442449|1.318356|1.270424|1.322374|1.447707|9.208442|36.858105| |17.572614|8.848689|12.894185|4.901298|7.473741|5.528659|3.143898|2.687181|2.713326|3.179843|20.106215|2.316502|2.309082|1.986235|3.194000|2.643008|2.754653|1.959614|3.761245|1.697157|1.621445|1.435108|9.607549|2.445796|2.422420|1.205461|1.157734|1.070559|1.031980|1.064562|1.150170|7.588031|4.151448|0.500000| |17.571906|8.847249|12.886320|4.898217|7.458335|5.539786|3.125335|2.787433|2.835065|3.287639|20.821795|2.425155|2.425206|2.090287|3.343776|2.796579|2.879622|2.039908|3.900260|1.763188|1.678195|1.482812|9.888335|2.543042|2.462493|1.239439|1.199010|1.106401|1.059030|1.085737|1.172875|7.777188|4.132700|0.300832|0.500000| |17.556268|8.899940|10.219965|4.278224|7.126328|4.681012|2.780860|2.432416|2.392823|2.683436|16.963740|2.040822|2.066051|1.822651|2.938689|2.470809|2.458352|1.741865|3.292778|1.533222|1.465683|1.313358|8.818863|2.255734|2.206107|1.117763|1.082485|1.006314|0.968374|0.992693|1.065608|7.162327|3.311474|0.300751|0.300759|0.500000| |8.811937|17.629949|16.527316|7.285157|13.021478|6.693317|3.868683|3.096252|2.876140|3.186552|18.651050|2.263259|2.371034|2.076867|3.283582|2.859542|2.659212|1.835546|3.417677|1.603123|1.502156|1.344544|8.889981|2.242520|2.228148|1.130306|1.089339|1.014838|0.981894|1.010794|1.084349|7.268660|4.179123|0.211084|0.172957|0.211648|0.500000| |8.812336|17.627225|16.524149|7.279459|12.945700|6.716044|3.835678|3.252515|3.022389|3.295525|19.219977|2.364232|2.497141|2.196448|3.446644|3.056413|2.771022|1.901018|3.521063|1.658379|1.546923|1.383500|9.110906|2.316617|2.259322|1.158147|1.123435|1.045143|1.005073|1.028872|1.103327|7.434143|4.161830|0.172973|0.211135|0.211588|0.302530|0.500000| |2.964724|3.577770|8.232432|6.188658|9.804539|12.461009|17.517204|8.871100|6.760898|6.439280|30.059998|3.937688|4.675080|3.845920|5.652176|5.253203|4.232491|2.676642|4.747985|2.258383|1.986456|1.750173|11.020908|2.691060|2.765931|1.394514|1.322108|1.226108|1.196109|1.247543|1.349055|8.773098|7.050181|0.083069|0.079445|0.071993|0.098918|0.093015|0.500000| |3.138677|4.030292|8.969215|7.720917|14.701887|12.578177|17.695461|8.820662|5.561376|5.039154|24.593633|3.317756|4.000285|3.507137|5.133192|5.165522|3.667969|2.336347|4.122072|2.012077|1.783831|1.592162|10.097660|2.491609|2.507857|1.289957|1.236999|1.153091|1.120397|1.158091|1.243167|8.271827|5.668042|0.084112|0.083616|0.077086|0.111619|0.110503|0.301722|0.500000| |2.414568|2.822528|6.111315|4.298781|7.275458|7.699496|8.903798|17.571457|8.862004|5.821874|29.126617|4.610868|6.614866|6.126670|8.046161|9.661807|4.933382|2.922384|4.904538|2.500278|2.119305|1.884395|11.576545|2.821000|2.847635|1.478434|1.412968|1.312985|1.275430|1.321293|1.423320|9.359876|4.871328|0.065692|0.067131|0.060041|0.075646|0.077873|0.220564|0.208058|0.500000| |2.785530|3.333441|7.334646|5.295730|8.859256|9.298374|8.898899|17.497627|8.843527|6.191225|29.591055|4.435352|6.087858|5.369205|7.115926|8.593051|4.707023|2.840802|4.856616|2.411624|2.071115|1.833277|11.364464|2.818738|2.769768|1.445582|1.394684|1.292485|1.243848|1.278025|1.376589|9.125184|5.427876|0.073531|0.078866|0.068607|0.086168|0.095097|0.174674|0.220003|0.301855|0.500000| |2.157005|2.437895|5.079546|3.321161|5.646010|5.434624|4.777478|7.641592|6.847239|4.681762|27.108904|4.835193|7.226596|9.273980|10.922667|26.136445|5.470783|3.137659|5.061478|2.745237|2.273329|2.038567|12.307765|3.027296|2.952803|1.580926|1.532054|1.422249|1.366112|1.398493|1.502517|10.010624|3.741121|0.057743|0.061760|0.054358|0.063761|0.069278|0.116454|0.121960|0.229064|0.242741|0.500000| |1.819194|2.007665|4.076710|2.579411|4.425636|4.085016|3.479373|4.780195|4.731410|3.586710|23.056952|4.294359|5.747951|9.548031|14.162183|26.026456|5.414265|3.115834|4.853977|2.871258|2.339991|2.148634|12.768883|3.106092|3.035355|1.665437|1.619240|1.512225|1.456160|1.487217|1.588688|10.696680|2.921494|0.049157|0.052017|0.046442|0.053083|0.056725|0.090583|0.090551|0.150641|0.137393|0.312419|0.500000| |1.862242|1.955011|4.042846|2.396275|3.866318|3.882566|2.976699|3.652290|4.787347|4.300569|37.624439|9.537347|7.414039|7.641385|17.832812|6.810289|25.898243|9.244429|10.795874|7.520295|4.722412|3.848119|20.430236|4.830043|4.807186|2.475283|2.308799|2.052929|1.954322|2.047850|2.301584|13.654769|3.216606|0.051852|0.054200|0.046901|0.051035|0.053266|0.082175|0.072400|0.101081|0.094261|0.118409|0.126453|0.500000| |1.600001|1.638242|3.302732|1.906125|3.103645|2.975750|2.228705|2.525689|3.065606|3.005122|26.929307|4.785748|3.860644|3.836370|8.169130|4.138510|9.725223|8.981477|11.057801|17.517011|8.792982|6.934650|30.650667|6.580101|7.187142|3.519496|3.077942|2.639470|2.531216|2.751797|3.260017|16.916852|2.469558|0.045149|0.046383|0.040793|0.043200|0.044278|0.062975|0.055536|0.070160|0.065687|0.075733|0.081098|0.208540|0.500000| |1.634335|1.667690|3.347907|1.921067|3.128500|2.973386|2.196558|2.527092|3.071901|2.991869|26.672267|4.806261|3.903865|3.945505|8.343875|4.297369|9.862261|8.959368|10.925293|17.524254|8.790312|6.924922|30.656074|7.201487|6.576427|3.517621|3.259709|2.750735|2.529179|2.636543|3.074506|16.903490|2.452813|0.045616|0.047958|0.041716|0.043522|0.045537|0.060507|0.055038|0.069010|0.067573|0.079381|0.084966|0.213205|0.304014|0.500000| |1.643275|1.631072|3.239110|1.803711|2.914660|2.736911|1.952360|2.142416|2.570701|2.675682|24.706112|3.715758|2.989454|2.805403|5.407707|3.218716|6.438101|6.881686|12.267280|8.855402|17.606674|8.848216|46.467060|12.027590|9.679696|4.250087|3.763263|2.979089|2.684529|2.837990|3.490516|17.393197|2.305599|0.046403|0.048547|0.042046|0.042464|0.044086|0.054065|0.049103|0.057323|0.057275|0.062017|0.062815|0.119391|0.173114|0.210644|0.500000| |1.609292|1.604352|3.200043|1.792317|2.895932|2.740392|1.975857|2.142621|2.568607|2.687236|24.937116|3.709401|2.971677|2.766348|5.360450|3.151228|6.404852|6.902061|12.484776|8.856690|17.612618|8.846514|46.370544|9.647121|12.012032|4.247785|3.487391|2.836656|2.684538|2.980253|3.764774|17.394805|2.321189|0.045938|0.046942|0.041123|0.042186|0.042962|0.055833|0.049478|0.058001|0.056139|0.060250|0.061214|0.118605|0.210517|0.173117|0.304087|0.500000| |1.363502|1.374587|2.704493|1.537692|2.535033|2.326729|1.720196|1.887199|2.181727|2.179236|18.650239|2.959384|2.551322|2.556632|5.181278|2.978028|5.079023|4.545780|7.146143|6.856519|8.750809|17.581234|57.866107|9.696655|12.118522|6.522601|4.921625|3.923775|3.768618|4.334686|5.815220|23.026900|1.896532|0.038531|0.039493|0.035239|0.036434|0.037245|0.048480|0.043835|0.052317|0.050048|0.056013|0.059773|0.105535|0.205589|0.169664|0.172848|0.210822|0.500000| |1.384335|1.391684|2.728723|1.545347|2.548407|2.325286|1.705112|1.888032|2.184205|2.173828|18.558061|2.964701|2.564568|2.590188|5.230665|3.038090|5.100723|4.543304|7.105470|6.867160|8.748632|17.581110|57.881033|12.131425|9.696366|6.519871|5.811890|4.332376|3.766904|3.922278|4.919975|23.018198|1.888395|0.038809|0.040448|0.035824|0.036620|0.037985|0.047314|0.043587|0.051841|0.050884|0.057485|0.061336|0.106233|0.170328|0.205628|0.210514|0.172809|0.300408|0.500000| |1.182185|1.174199|2.252612|1.261993|2.104251|1.852185|1.346097|1.455861|1.628601|1.636526|13.411427|2.023827|1.822846|1.833947|3.557480|2.253761|3.191885|2.672871|4.553685|3.260706|3.943415|5.247403|47.293552|13.190908|8.158471|8.917731|17.750461|8.915741|5.662444|4.941172|5.633452|31.624236|1.479229|0.033091|0.034508|0.031010|0.031023|0.032178|0.037225|0.034995|0.039873|0.039747|0.043622|0.045877|0.065493|0.084910|0.094354|0.112187|0.097120|0.126514|0.167384|0.500000| |1.030776|1.028630|1.957595|1.102926|1.858102|1.607376|1.179159|1.269585|1.392170|1.384275|11.025948|1.667604|1.542348|1.577163|3.055700|1.976618|2.572166|2.068051|3.503467|2.443056|2.737866|3.434796|27.781379|6.858802|5.722724|5.649688|8.903717|17.756278|8.920146|5.629580|4.941402|53.954247|1.264044|0.028799|0.029876|0.027216|0.027364|0.028280|0.032679|0.030951|0.035105|0.034756|0.038269|0.040704|0.053637|0.066483|0.070700|0.075217|0.070143|0.092431|0.105228|0.214015|0.500000| |1.010389|1.012278|1.936525|1.096476|1.846013|1.608943|1.191540|1.269257|1.390965|1.388046|11.076190|1.665774|1.535737|1.559088|3.032302|1.936933|2.566112|2.069270|3.516498|2.442555|2.738915|3.435367|27.782015|5.722347|6.858392|5.649686|4.941402|5.629565|8.920073|17.756321|8.903791|53.952894|1.270314|0.028534|0.028962|0.026608|0.027184|0.027554|0.033623|0.031173|0.035471|0.034120|0.037228|0.039606|0.053430|0.070712|0.066401|0.070184|0.075266|0.105281|0.092403|0.107379|0.124126|0.500000| |1.151710|1.150046|2.220665|1.252350|2.086731|1.854570|1.364591|1.455354|1.626658|1.642750|13.501993|2.020535|1.811942|1.805682|3.520671|2.195441|3.180298|2.675466|4.582345|3.259454|3.946467|5.249284|47.295531|8.157382|13.187284|8.917533|5.633417|4.941165|5.662455|8.915808|17.750347|31.624177|1.489291|0.032690|0.033122|0.030120|0.030761|0.031121|0.038638|0.035317|0.040410|0.038804|0.042098|0.044322|0.065118|0.094300|0.084797|0.097262|0.112298|0.167467|0.126491|0.124142|0.107379|0.214020|0.500000| |4.802534|5.259024|14.752603|7.274577|8.897483|12.505469|5.690134|5.015769|5.846758|8.931420|44.874492|4.384157|4.360758|3.310089|5.041873|4.209990|4.635113|3.121441|6.021463|2.502470|2.271193|1.929625|12.352628|3.113766|3.082958|1.516321|1.442687|1.315188|1.261187|1.308114|1.433377|9.131835|17.665676|0.135478|0.142301|0.104896|0.123154|0.128241|0.142007|0.128422|0.110250|0.129323|0.093232|0.074182|0.083579|0.065822|0.066735|0.064625|0.063842|0.051625|0.052051|0.041323|0.035108|0.034802|0.040827|0.500000| |3.890347|4.335667|11.116011|6.413766|8.385239|12.350296|6.537204|5.190466|5.923052|8.892441|43.751347|4.362830|4.373340|3.317146|5.092907|4.170539|4.617350|3.092241|5.910416|2.491421|2.250717|1.919637|12.254180|3.029493|3.107429|1.509255|1.420669|1.299528|1.259093|1.318113|1.445014|9.126956|17.492405|0.116026|0.106592|0.088956|0.112669|0.104052|0.192450|0.139454|0.119602|0.121216|0.090000|0.073373|0.083842|0.067330|0.065139|0.062490|0.064464|0.052220|0.051152|0.040259|0.034497|0.035303|0.041556|0.302989|0.500000|
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