Version2.1 2021-01-14T17:52:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 26-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCn1c2ccc(cc2nc1S[C@@H](C)C3=NC(=O)C4=C([C@@H](SC4=N3)C)C)S(=O)(=O)N C40017107 RHF 6-31G(d) (6D,7F) CCCCn1c2ccc(cc2nc1S[C@@H](C)C3=NC(=O)C4=C([C@@H](SC4=N3)C)C)S(=O)(=O)N C01[X(C21H25N5O3S3)] 165 C1 542 CCCCn1c(S[C@H](C2=NC(=O)C3=C([C@@H](SC3=N2)C)C)C)nc2c1ccc(c2)S(=O)(=O)N CCCCn1c(S[C@H](C2=NC(=O)C3=C([C@@H](SC3=N2)C)C)C)nc2c1ccc(c2)S(=O)(=O)N CCCCn1c(S[C@@H](C)C2=NC(=O)C3=C(C)[C@H](C)SC3=N2)nc4cc(ccc14)[S](N)(=O)=O InChIKey=IKBTUTKMEBJIJG-STQMWFEESA-N InChI=1S/C21H25N5O3S3/c1-5-6-9-26-16-8-7-14(32(22,28)29)10-15(16)23-21(26)31-13(4)18-24-19(27)17-11(2)12(3)30-20(17)25-18/h7-8,10,12-13H,5-6,9H2,1-4H3,(H2,22,28,29)/t12-,13-/m0/s1 InChI=1/C21H25N5O3S3/c1-5-6-9-26-16-8-7-14(32(22,28)29)10-15(16)23-21(26)31-13(4)18-24-19(27)17-11(2)12(3)30-20(17)25-18/h7-8,10,12-13H,5-6,9H2,1-4H3,(H2,22,28,29)/t12-,13-/m0/s1/f/h22H2 CCCCn1c2ccc(cc2nc1S[C@@H](C)C3=NC(=O)C4=C([C@@H](SC4=N3)C)C)S(=O)(=O)N C01[X(C21H25N5O3S3)] 165 C01 542 CCCCn1c(S[C@H](C2=NC(=O)C3=C([C@@H](SC3=N2)C)C)C)nc2c1ccc(c2)S(=O)(=O)N CCCCN1[C]([N][C]2[C]1[CH][CH][C]([CH]2)S(=O)(=O)N)S[C@H](C1=NC(=O)C2=C([C@@H](SC2=N1)C)C)C CCCCN1[C]2[CH][CH][C]([CH][C]2[N][C]1S[C@@H](C)C3=NC(=O)C4=C(C)[C@H](C)SC4=N3)[S](N)(=O)=O InChIKey=IKBTUTKMEBJIJG-STQMWFEESA-N InChI=1S/C21H25N5O3S3/c1-5-6-9-26-16-8-7-14(32(22,28)29)10-15(16)23-21(26)31-13(4)18-24-19(27)17-11(2)12(3)30-20(17)25-18/h7-8,10,12-13H,5-6,9H2,1-4H3,(H2,22,28,29)/t12-,13-/m0/s1 InChI=1/C21H25N5O3S3/c1-5-6-9-26-16-8-7-14(32(22,28)29)10-15(16)23-21(26)31-13(4)18-24-19(27)17-11(2)12(3)30-20(17)25-18/h7-8,10,12-13H,5-6,9H2,1-4H3,(H2,22,28,29)/t12-,13-/m0/s1/f/h22H2 3625.6815534709 -2499.1052802 1-A 27362.2444 129 413 542 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|3.242651|3.988902|5.584832|7.498266|18.923532|8.704862|5.342400|4.255409|4.301156|5.479002|9.004083|20.166804|36.858105| |3.222490|3.901919|4.980116|6.018481|9.548879|4.921675|3.667092|3.068689|3.081056|3.689577|4.955301|9.514596|10.820800|388.023441| |2.501867|2.854612|3.447544|3.919473|6.395079|3.918442|3.046251|2.722785|2.884575|3.561947|4.436466|8.880090|6.964033|74.038810|36.858105| |2.454990|2.754971|3.387783|3.751601|6.376674|4.109677|3.172220|2.887309|3.141607|4.004309|4.940788|10.338657|7.023026|56.767395|17.659534|0.500000| |2.190917|2.512822|2.947349|3.467735|5.617974|3.617069|2.883191|2.631453|2.821693|3.469310|4.149159|7.791922|5.652954|48.269911|12.416715|0.246521|36.858105| |2.357571|2.608876|3.012264|3.241135|4.892822|3.059487|2.502796|2.265691|2.370483|2.811776|3.326673|5.949740|4.691778|49.691281|12.622988|0.250280|7.653145|36.858105| |2.493632|2.756898|3.088977|3.271510|4.664757|2.854200|2.375189|2.124050|2.171398|2.508294|2.968132|5.080163|4.228656|47.472503|7.914615|0.166304|5.738046|14.945815|53.358707| |2.260437|2.425784|2.625729|2.700476|3.763421|2.374058|2.035494|1.846430|1.883475|2.135032|2.452135|4.020139|3.245973|32.196590|5.143806|0.121134|4.229081|8.234153|18.647923|36.858105| |2.278405|2.424339|2.544713|2.584627|3.489447|2.200139|1.915959|1.732646|1.745326|1.946621|2.224853|3.554949|2.904611|28.081547|4.081499|0.097935|3.507036|5.600006|11.467608|15.959571|73.516695| |1.984657|2.097177|2.280587|2.333154|3.322614|2.163614|1.873056|1.731827|1.792444|2.035811|2.283333|3.710622|2.865164|26.272164|4.548695|0.114641|3.889236|7.103854|10.669158|12.819268|14.368155|36.858105| |1.795307|1.867281|1.996689|2.018983|2.845533|1.883914|1.660632|1.549815|1.601041|1.793863|1.976810|3.129029|2.390613|20.920747|3.456849|0.090041|3.088876|4.750286|6.971304|7.457699|11.355831|14.221731|36.858105| |1.622951|1.680650|1.807263|1.830006|2.615292|1.767085|1.568179|1.483901|1.549440|1.736410|1.879589|2.948333|2.193775|18.397708|3.110560|0.084045|2.854942|4.034427|5.412233|4.941793|7.594665|7.925014|12.591168|36.858105| |1.602529|1.639925|1.758197|1.756741|2.501694|1.699797|1.518274|1.440767|1.501986|1.673561|1.801837|2.797065|2.077921|17.158012|2.827007|0.077818|2.559137|3.556943|4.791608|4.272484|6.789295|6.193493|9.000484|17.559123|0.500000| |1.666571|1.745290|1.920189|1.970193|2.895877|1.973259|1.729208|1.646735|1.748798|1.996698|2.154131|3.442481|2.492181|20.590176|3.759342|0.104980|3.452758|4.867145|5.809013|4.712763|6.757647|7.174515|7.084809|10.418045|0.221060|388.023441| |1.929280|2.051844|2.283378|2.365505|3.483981|2.303333|1.974078|1.843718|1.943460|2.247031|2.504053|4.147623|3.087893|27.421845|5.343840|0.140847|4.551559|8.494458|9.525561|7.636094|9.388533|13.117951|8.112122|7.399860|0.162298|77.583618|36.858105| |2.060446|2.229238|2.544360|2.689784|4.085835|2.682561|2.245408|2.087532|2.223087|2.632243|2.984683|5.160960|3.787504|34.153384|7.925902|0.209212|6.230895|13.715368|10.804511|6.693792|8.384747|7.894464|5.371207|4.975749|0.118500|50.805728|14.988948|53.358707| |1.456165|1.510225|1.607471|1.639811|2.331702|1.588655|1.424332|1.355674|1.414159|1.571385|1.683992|2.605093|1.930941|15.906561|2.643993|0.070955|2.539536|3.266221|4.416938|3.902709|6.342462|5.392035|7.494393|12.422283|0.246243|48.541797|5.103396|5.259319|36.858105| |1.747156|1.798037|1.880402|1.881816|2.595507|1.717958|1.533810|1.428611|1.459661|1.612374|1.771917|2.752826|2.128095|18.442748|2.865982|0.074411|2.599057|3.704330|5.710836|5.998142|11.242717|7.508448|12.709664|7.354284|0.185025|32.841274|5.017947|5.265068|6.106367|36.858105| |1.975588|2.155352|2.529956|2.735848|4.448030|4.247606|4.743166|6.987740|10.809564|7.014502|4.771964|4.968727|3.121074|17.290324|2.366543|0.071406|2.355231|2.012349|2.515564|1.638380|2.711067|1.585559|1.437691|1.410432|0.038155|11.298222|1.721273|2.636196|1.300393|1.316044|388.023441| |1.830536|1.979594|2.319177|2.491557|4.076271|3.717553|3.814092|4.932564|7.359844|6.607294|4.463826|4.941324|3.008004|17.009137|2.424116|0.074456|2.425521|2.068202|2.547048|1.664177|2.730514|1.633679|1.483421|1.471689|0.039823|11.951939|1.799040|2.763892|1.356483|1.346721|94.579081|73.516695| |1.973931|2.114699|2.442233|2.556790|3.997309|3.717529|4.370018|6.310340|7.293080|5.033437|3.880930|4.180146|2.739833|15.576093|2.097396|0.062798|2.054979|1.820543|2.307022|1.518636|2.534666|1.468332|1.341730|1.314900|0.035800|10.404406|1.576877|2.383991|1.213493|1.238786|94.600412|13.604161|73.516695| |1.820661|2.004591|2.296638|2.539518|4.021264|3.708279|4.173160|5.723995|7.076169|5.263102|3.995652|4.342264|2.805527|15.934663|2.180838|0.064260|2.236986|1.865035|2.351021|1.537917|2.560798|1.484072|1.350477|1.323143|0.035619|10.525018|1.600503|2.436812|1.233037|1.242960|81.909888|13.464309|13.823386|53.358707| |17.555994|8.783335|5.462759|4.053739|4.361331|2.832107|2.799367|2.372462|2.113777|2.123689|2.420352|3.284127|2.797334|20.102671|2.247664|0.060834|2.001648|2.147466|3.116944|2.111407|3.836513|1.857637|1.697959|1.534403|0.042117|11.084051|1.790015|2.573872|1.387960|1.672463|12.793079|2.969238|3.206608|2.286505|0.500000| |17.540664|8.774797|6.785267|4.507278|4.985875|3.333220|3.363020|2.818437|2.467345|2.449817|2.791813|3.686991|3.107247|21.063113|2.358897|0.065401|2.078160|2.204079|3.113041|2.077177|3.682581|1.856208|1.687442|1.544247|0.042520|11.358684|1.827076|2.661846|1.388103|1.633909|14.720316|3.381821|3.735010|2.571250|0.301654|0.500000| |17.545597|8.780344|6.787551|4.509901|4.981631|3.147529|2.981563|2.512788|2.281597|2.347745|2.725725|3.785961|3.272493|23.978620|2.628639|0.071779|2.253866|2.523490|3.668015|2.458272|4.416340|2.148610|1.941218|1.742928|0.048027|12.658341|2.072208|2.995141|1.548920|1.892002|13.623877|3.201474|3.383498|2.384991|0.301707|0.301601|0.500000| |8.862051|17.505025|8.846619|6.903060|6.301737|3.967215|3.989066|3.137546|2.669654|2.654560|3.126835|4.117044|3.637272|24.417285|2.591300|0.069610|2.348808|2.351609|3.346856|2.178354|3.870212|1.905346|1.708825|1.551184|0.041985|11.472435|1.874847|2.769459|1.407962|1.648499|15.477327|3.502797|3.823944|2.795652|0.213058|0.210706|0.173019|0.500000| |8.864227|17.516215|8.855328|6.911391|6.294235|3.667016|3.395766|2.733818|2.440555|2.527428|3.036086|4.256169|3.909240|29.288327|2.959906|0.077412|2.610063|2.749097|4.062188|2.627158|4.743161|2.223319|1.971900|1.751458|0.047223|12.807265|2.140748|3.148301|1.575413|1.912591|14.227455|3.305405|3.452039|2.562469|0.213000|0.172992|0.210989|0.303728|0.500000| |6.859950|8.837728|17.541090|8.887571|9.498917|5.145082|4.328316|3.392002|3.089909|3.331435|4.237096|6.090565|5.898797|40.649715|3.855007|0.105727|3.138905|3.416301|4.800679|2.966092|5.068821|2.551672|2.210831|1.984199|0.053754|15.002769|2.546513|3.872896|1.739908|2.069016|17.258065|4.047979|4.137871|2.965157|0.140277|0.168835|0.203520|0.173454|0.211561|0.500000| |6.858375|8.831685|17.526410|8.873162|9.534228|6.099385|5.829369|4.279909|3.602973|3.643122|4.499044|5.706512|5.074112|29.931082|3.130741|0.088092|2.712342|2.730220|3.725265|2.360189|4.040848|2.100201|1.857449|1.706105|0.046380|12.972489|2.129911|3.225394|1.521768|1.745527|19.654943|4.430583|4.832643|3.346138|0.140245|0.203425|0.168846|0.211157|0.173476|0.303491|0.500000| |4.530018|6.855175|8.807399|17.585427|12.607692|7.109460|6.569224|4.476762|3.700594|3.762785|4.817557|6.112433|5.753783|32.998549|3.318862|0.088733|3.080485|2.788643|3.821456|2.373317|4.075633|2.079396|1.824411|1.667870|0.044520|12.715685|2.107999|3.227049|1.512603|1.713431|19.804268|4.405488|4.666830|3.603755|0.108573|0.119432|0.111205|0.206774|0.171251|0.173622|0.210985|0.500000| |4.529420|6.846839|8.814926|17.611976|12.552711|5.722146|4.615349|3.493309|3.155954|3.428031|4.508815|6.602517|7.062427|49.496988|4.223826|0.106914|3.753051|3.531993|5.007738|2.990035|5.132671|2.513791|2.155126|1.924609|0.050916|14.611146|2.509224|3.876087|1.725972|2.015296|17.382135|4.034013|4.037725|3.143240|0.108517|0.111148|0.119576|0.170715|0.206685|0.211899|0.173573|0.304658|0.500000| |3.558420|4.355402|5.470394|6.311409|8.966568|8.800502|17.739245|8.928326|5.620057|4.865846|5.570994|5.847679|4.594996|24.189210|2.768823|0.078556|2.615439|2.331786|3.074881|1.955763|3.315999|1.786503|1.593187|1.496203|0.040326|11.570281|1.855455|2.835168|1.363403|1.487231|27.875377|5.691500|6.784156|4.902719|0.086322|0.104763|0.088770|0.131576|0.103536|0.122935|0.180848|0.213531|0.132050|0.500000| |2.524022|2.825108|3.333767|3.617398|5.604881|5.695550|8.959416|17.754608|8.889451|5.609963|4.964345|4.987388|3.460469|18.777108|2.363099|0.069025|2.297231|2.012345|2.593308|1.679523|2.824672|1.581081|1.428245|1.371186|0.037106|10.728268|1.671689|2.543689|1.260094|1.326418|47.740318|8.102530|12.616589|7.996687|0.063243|0.075007|0.065500|0.082359|0.070302|0.083383|0.106130|0.109213|0.084975|0.215060|0.500000| |2.150889|2.395569|2.944158|3.301558|5.958191|5.614862|4.868165|5.582867|8.882761|17.768822|8.855724|9.157763|4.744764|24.393377|3.540052|0.113213|3.512299|2.818139|3.360775|2.117063|3.403918|2.055051|1.816006|1.780679|0.047639|14.788522|2.306855|3.692621|1.613876|1.619029|47.287827|13.634767|8.300969|6.843814|0.053578|0.060972|0.059363|0.064862|0.062961|0.081710|0.086058|0.087715|0.083249|0.106110|0.123622|0.500000| |1.973293|2.216628|2.561260|2.920928|4.658964|3.124325|2.564882|2.401713|2.614221|3.191941|3.629126|6.479181|4.460382|36.044048|8.841757|0.213882|17.570941|7.033156|6.975674|4.056976|5.918756|3.999334|3.212274|3.067734|0.075451|27.644765|4.974227|9.409773|2.747657|2.644945|15.988504|4.200689|3.488376|2.909016|0.050412|0.052380|0.056566|0.057817|0.063561|0.075778|0.066562|0.073272|0.086153|0.064723|0.058877|0.092663|0.500000| |2.203757|2.556325|3.041827|3.695674|6.278773|4.164177|3.255906|2.982019|3.246957|4.099852|4.966144|9.476959|6.377978|45.131844|8.837543|0.214513|17.628416|5.558049|6.107207|3.460889|5.293726|3.206319|2.638356|2.476899|0.062762|21.023312|3.678911|6.501026|2.232688|2.270841|18.895060|4.848461|4.037318|3.457302|0.055743|0.058594|0.062126|0.067262|0.072728|0.087925|0.078745|0.092561|0.108577|0.080416|0.071273|0.115009|0.301346|0.500000| |2.170051|2.505582|2.863024|3.393295|5.219570|3.300280|2.691171|2.435172|2.550685|3.031006|3.595566|6.333774|4.925092|45.010636|8.783595|0.173567|17.576124|6.919985|8.079521|4.418657|6.668813|3.896194|3.106784|2.805050|0.069261|23.106235|4.286970|7.389592|2.539323|2.664376|15.279170|3.878598|3.373923|2.825359|0.055637|0.056577|0.061786|0.065331|0.073682|0.083849|0.072108|0.084646|0.105605|0.069226|0.059789|0.083775|0.299621|0.299891|0.500000| |1.420303|1.463968|1.542278|1.563122|2.198561|1.496348|1.350187|1.283114|1.329639|1.465877|1.570761|2.408785|1.799713|14.807975|2.389662|0.063904|2.286836|2.914154|4.054784|3.629486|6.176585|4.730308|6.751424|8.792962|0.214072|36.092547|4.207738|4.495744|17.573277|6.702198|8.708215|2.258872|2.043131|1.583804|0.037818|0.037541|0.042014|0.037935|0.042534|0.046285|0.040526|0.040173|0.045752|0.036109|0.033265|0.041586|0.067516|0.056391|0.064106|0.500000| |1.374116|1.421456|1.516498|1.546231|2.211022|1.522453|1.371469|1.315319|1.379036|1.529863|1.622688|2.492222|1.825497|14.728771|2.452076|0.066926|2.376532|2.940419|3.882921|3.288444|5.338807|4.353497|5.486333|8.810346|0.212146|45.754339|4.438815|4.787176|17.587737|4.615652|9.095513|2.385944|2.122603|1.650175|0.036372|0.036609|0.040472|0.036958|0.040918|0.045413|0.040172|0.039791|0.044861|0.036383|0.034035|0.043921|0.072093|0.058783|0.065231|0.302056|0.500000| |1.453897|1.521679|1.619984|1.671671|2.379786|1.617490|1.446564|1.374971|1.434805|1.597651|1.716133|2.664911|1.977382|16.382086|2.750914|0.072665|2.712193|3.396717|4.592647|4.021666|6.509347|5.406553|6.825025|8.777922|0.173288|44.937299|5.156697|5.425546|17.583407|5.577180|9.362618|2.438679|2.174352|1.709819|0.038523|0.038410|0.042733|0.039534|0.044261|0.048464|0.042445|0.042924|0.049169|0.038436|0.035452|0.045573|0.082262|0.065683|0.076447|0.300041|0.301374|0.500000| |1.894413|1.944062|2.016321|2.001147|2.723328|1.783131|1.590461|1.469309|1.489482|1.640824|1.818805|2.824681|2.219078|19.550136|2.933218|0.075410|2.612659|3.782309|6.141006|6.677949|14.310584|7.001074|8.912314|5.491128|0.143973|28.235115|4.617576|5.089707|4.570573|17.678126|9.483704|2.409513|2.238316|1.712551|0.050464|0.048778|0.057417|0.049152|0.057956|0.062009|0.051551|0.050364|0.059942|0.043062|0.037883|0.045392|0.072252|0.063596|0.074907|0.135096|0.102242|0.120407|0.500000| |1.653361|1.682285|1.753924|1.739496|2.400080|1.604890|1.444225|1.353280|1.383768|1.520401|1.655809|2.545095|1.950998|16.504679|2.545551|0.067439|2.314530|3.185581|4.749292|4.615969|8.496563|5.694860|8.917717|7.038986|0.204290|30.592881|4.292285|4.606396|6.068324|17.569908|8.940443|2.292038|2.113927|1.613207|0.044079|0.043221|0.049773|0.042960|0.049325|0.053477|0.045620|0.044208|0.051226|0.038940|0.035048|0.042511|0.065717|0.057014|0.065125|0.201229|0.132304|0.142263|0.298175|0.500000| 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