Version2.1 2020-12-28T06:14:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 12-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCN([C@@H](C)c1nc2ccccc2c(=O)n1c3cc(ccc3OC)C)C(=O)Cc4cccs4 C35094650 RHF 6-31G(d) (6D,7F) CCN([C@@H](C)c1nc2ccccc2c(=O)n1c3cc(ccc3OC)C)C(=O)Cc4cccs4 C01[X(C26H27N3O3S1)] 174 C1 553 CCN([C@H](c1nc2ccccc2c(=O)n1c1cc(C)ccc1OC)C)C(=O)Cc1cccs1 CCN([C@H](c1nc2ccccc2c(=O)n1c1cc(C)ccc1OC)C)C(=O)Cc1cccs1 CCN([C@@H](C)C1=Nc2ccccc2C(=O)N1c3cc(C)ccc3OC)C(=O)Cc4sccc4 InChIKey=CGLNIQGQFHQSJZ-SFHVURJKSA-N InChI=1S/C26H27N3O3S/c1-5-28(24(30)16-19-9-8-14-33-19)18(3)25-27-21-11-7-6-10-20(21)26(31)29(25)22-15-17(2)12-13-23(22)32-4/h6-15,18H,5,16H2,1-4H3/t18-/m0/s1 InChI=1/C26H27N3O3S/c1-5-28(24(30)16-19-9-8-14-33-19)18(3)25-27-21-11-7-6-10-20(21)26(31)29(25)22-15-17(2)12-13-23(22)32-4/h6-15,18H,5,16H2,1-4H3/t18-/m0/s1 CCN([C@@H](C)c1nc2ccccc2c(=O)n1c3cc(ccc3OC)C)C(=O)Cc4cccs4 C01[X(C26H27N3O3S1)] 174 C01 553 CCN([C@H](c1nc2ccccc2c(=O)n1c1cc(C)ccc1OC)C)C(=O)Cc1cccs1 CCN([C@H](C1=N[C]2[CH][CH][CH][CH][C]2C(=O)N1[C]1[CH][C]([CH][CH][C]1OC)C)C)C(=O)CC1=[CH][CH]=CS1 CCN([C@@H](C)C1=N[C]2[CH][CH][CH][CH][C]2C(=O)N1[C]3[CH][C](C)[CH][CH][C]3OC)C(=O)Cc4sccc4 InChIKey=CGLNIQGQFHQSJZ-SFHVURJKSA-N InChI=1S/C26H27N3O3S/c1-5-28(24(30)16-19-9-8-14-33-19)18(3)25-27-21-11-7-6-10-20(21)26(31)29(25)22-15-17(2)12-13-23(22)32-4/h6-15,18H,5,16H2,1-4H3/t18-/m0/s1 InChI=1/C26H27N3O3S/c1-5-28(24(30)16-19-9-8-14-33-19)18(3)25-27-21-11-7-6-10-20(21)26(31)29(25)22-15-17(2)12-13-23(22)32-4/h6-15,18H,5,16H2,1-4H3/t18-/m0/s1 3607.0150494792 -1785.7657997 1-A 15897.7068 122 431 553 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.95914 -20.59189 -20.52457 -20.52316 -15.61927 -15.58706 -15.54747 -11.35097 -11.34841 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|2.364239|2.561026|4.230393|3.847787|0.129022|3.627403|3.740569|4.092697|2.760269|2.294798|2.100477|2.200143|2.589545|2.998294|3.866885|7.261682|6.195461|6.932119|8.029317|13.786638|36.858105| |2.445485|2.664760|4.327604|4.109978|0.131778|4.111841|4.099942|4.437606|3.002317|2.464479|2.249846|2.367447|2.819597|3.299913|4.356806|8.205163|7.002547|7.972343|6.903936|7.863583|13.703667|36.858105| |2.734567|3.091268|5.095204|5.195722|0.160971|5.118398|5.575731|5.696649|3.808141|2.987952|2.674074|2.816836|3.453694|4.259964|6.074646|10.899053|10.606521|13.652919|7.913308|6.776930|7.933356|13.782655|36.858105| |2.726858|3.080147|4.827735|4.861426|0.136097|5.298637|5.439100|5.874954|4.023615|3.173066|2.847671|3.001630|3.671790|4.500306|6.067352|10.553594|9.584557|8.159562|5.283581|4.584031|5.198646|7.883456|14.140629|73.516695| |2.350968|2.569328|3.878099|3.638005|0.101925|4.070356|3.910485|4.550452|3.228832|2.690194|2.495546|2.654180|3.154509|3.597042|4.463026|8.295334|6.376966|5.273410|3.996872|3.775127|4.504509|6.689528|8.022257|24.156887|36.858105| |2.297899|2.499591|4.205827|3.494671|0.118908|3.022691|3.366425|3.813497|2.573740|2.184880|2.003121|2.074606|2.390189|2.730464|3.336845|6.082508|5.230329|5.019216|7.556575|12.608257|7.524345|4.990746|4.407869|5.977230|2.916041|36.858105| |5.575173|7.683372|19.023936|8.016856|0.214911|5.140269|6.212572|7.678781|4.188465|3.570648|2.891221|2.664030|2.885880|3.582160|3.717289|5.563881|6.436005|4.286148|4.460355|3.620357|3.068034|2.999263|3.422148|5.552957|2.551118|3.349064|36.858105| |4.216246|5.330223|11.562393|7.265282|0.230806|4.662442|6.202671|7.100289|4.090652|3.391175|2.820394|2.684241|2.984380|3.712049|4.049553|6.149779|7.122137|4.980149|5.671953|4.422420|3.528649|3.328893|3.768562|5.836709|2.655000|4.134074|15.846471|73.516695| |5.354944|6.605495|10.450521|5.020611|0.133537|3.832191|4.316668|5.881292|3.483108|3.200830|2.653825|2.406182|2.515270|2.978412|2.966193|4.566440|4.758429|3.201416|3.344309|2.871270|2.489871|2.422254|2.684842|4.457321|2.124830|2.777734|12.451973|14.264706|36.858105| |3.907735|4.371500|6.897335|3.891152|0.110520|3.091957|3.475685|4.623360|2.904294|2.691315|2.321603|2.155842|2.257171|2.601313|2.633992|4.181549|4.116783|2.883747|3.149958|2.797736|2.392799|2.263317|2.437779|3.979342|1.927691|2.843993|7.521169|12.177916|12.689982|36.858105| |3.132937|3.525852|5.399102|3.259777|0.092373|2.638942|3.094787|4.196182|2.756421|2.602357|2.295846|2.145618|2.226602|2.510023|2.510428|4.037689|3.787596|2.640439|2.902324|2.594188|2.215314|2.086774|2.237363|3.660843|1.790401|2.686066|5.422585|9.659125|7.455270|14.165158|36.858105| |2.652717|2.860769|4.340080|2.744266|0.079446|2.294912|2.596305|3.462345|2.317517|2.192111|1.978507|1.881106|1.956054|2.166942|2.199371|3.620633|3.281558|2.357284|2.631128|2.439799|2.093616|1.942860|2.036038|3.313479|1.644453|2.615618|4.094948|7.592648|5.037116|8.195506|13.257250|36.858105| |2.723789|2.836097|4.326732|2.744171|0.080838|2.328388|2.510377|3.283054|2.167360|2.030562|1.828142|1.745361|1.827319|2.034579|2.097761|3.470056|3.177808|2.335218|2.623763|2.489997|2.147770|1.975739|2.041596|3.304060|1.646106|2.704487|4.020547|7.417296|4.816730|7.669993|8.238192|14.184324|36.858105| |3.529155|3.600374|5.618684|3.385953|0.100281|2.834978|2.926667|3.771352|2.397481|2.213750|1.948605|1.842128|1.940774|2.209104|2.293059|3.729470|3.589115|2.638281|2.935158|2.747718|2.374240|2.202472|2.296326|3.712484|1.827217|2.892430|5.403524|9.388490|6.739857|10.974186|7.481719|7.472926|11.031082|388.023441| |17.563924|8.747694|9.297873|4.839550|0.122028|4.639510|3.697454|4.960433|2.910053|2.712914|2.270755|2.057927|2.136929|2.501981|2.515772|3.926832|4.065599|2.822912|2.767751|2.491848|2.317633|2.343849|2.566953|4.448572|2.172919|2.331287|5.765320|7.723739|6.038869|4.466445|3.444306|2.930488|3.079339|29.740050|0.500000| |17.536836|8.843811|7.553361|4.336228|0.103462|4.522079|3.567524|5.078122|3.023197|2.917491|2.423814|2.149023|2.187903|2.538883|2.472397|3.836184|3.889655|2.615808|2.470437|2.211043|2.100613|2.183401|2.429095|4.379405|2.165173|2.035683|4.413897|6.195016|4.496388|3.421006|2.841589|2.430597|2.471530|21.982526|0.301402|0.500000| |17.590393|8.766421|9.208686|5.643805|0.134950|6.556438|4.114081|5.392761|3.106034|2.836745|2.360268|2.151703|2.258496|2.675905|2.721498|4.223960|4.472669|3.106617|2.904531|2.608930|2.503098|2.622807|2.919007|5.214174|2.537779|2.351468|4.898633|6.995467|4.396994|3.411480|2.785325|2.418424|2.512466|22.881551|0.302518|0.301664|0.500000| |8.843622|17.690766|12.540529|7.337862|0.146946|7.086472|6.244988|9.744284|4.947248|4.489521|3.403062|2.941539|3.054774|3.789779|3.594180|5.248923|5.886967|3.607681|3.216823|2.706422|2.537335|2.710414|3.214412|5.914674|2.765482|2.385963|5.868692|8.065518|4.978636|3.587459|3.039958|2.515605|2.472009|21.431705|0.172744|0.212506|0.211002|0.500000| |8.862104|17.634887|12.432199|5.722260|0.128963|4.802790|4.991286|7.727417|4.265198|4.070937|3.167792|2.722994|2.775529|3.339192|3.147418|4.695121|5.013793|3.161341|3.006027|2.554391|2.328874|2.393214|2.748005|4.849870|2.308100|2.343144|7.331091|9.046319|7.631595|4.781846|3.902646|3.067989|2.965356|26.292457|0.208256|0.215962|0.173162|0.309355|0.500000| |4.229735|4.762875|7.579998|8.867695|0.216557|17.608017|7.039599|7.264802|4.179670|3.346383|2.805111|2.728250|3.115440|3.944492|4.576051|6.958496|8.544952|6.272924|4.733997|4.020388|4.129052|5.022945|6.601197|12.941412|5.260005|3.149255|4.243812|7.304641|3.248186|2.733177|2.391041|2.115321|2.143244|18.089839|0.102527|0.100640|0.135472|0.145517|0.106432|0.500000| |6.081471|6.066780|9.379544|8.826764|0.217490|17.584659|5.522050|6.235730|3.513433|2.975564|2.485892|2.353185|2.586579|3.170921|3.470581|5.364179|6.167124|4.540861|3.983607|3.529684|3.489557|3.834758|4.420200|7.841730|3.605124|2.961665|4.885359|7.798284|3.777721|3.093464|2.598375|2.291168|2.373038|20.970268|0.144406|0.133283|0.223361|0.169453|0.125691|0.301774|0.500000| |5.873339|6.916189|9.170980|8.699680|0.174032|17.604799|6.812395|8.445820|4.543207|3.809032|3.058763|2.819762|3.073813|3.863833|3.997899|5.909571|6.915618|4.448397|3.662557|3.110370|3.060823|3.469660|4.269893|8.349180|3.775491|2.604667|4.584726|7.166131|3.632225|2.895422|2.501549|2.165451|2.174279|18.584375|0.128020|0.139841|0.190245|0.247197|0.142360|0.303365|0.299964|0.500000| |3.323503|4.375699|5.523709|3.935342|0.092083|3.515828|4.926008|9.967305|8.925304|17.738355|8.901197|5.611246|4.939005|5.654312|4.150340|5.965478|5.500260|3.108710|2.774507|2.310371|2.149900|2.291601|2.734079|5.132412|2.472022|2.069477|3.692377|5.987986|3.424207|2.810916|2.693439|2.244422|2.078847|16.264715|0.082027|0.090995|0.084746|0.141581|0.131476|0.090169|0.083877|0.108402|0.500000| |2.325656|2.801055|3.710725|2.756096|0.068656|2.547217|3.379971|5.739360|5.645609|8.981010|17.709072|8.881439|5.659177|4.968909|3.595349|5.589130|4.316054|2.565963|2.324266|1.992097|1.879589|1.999300|2.329488|4.396190|2.211767|1.809204|2.605149|4.474217|2.462780|2.173221|2.165352|1.878082|1.732441|13.034146|0.059388|0.064134|0.061122|0.086001|0.081910|0.068801|0.062489|0.075916|0.214645|0.500000| |1.982236|2.336831|3.263486|2.546229|0.065673|2.358568|3.183244|4.942454|4.929561|5.633660|8.861370|17.726297|8.949059|5.642505|4.132920|6.912084|4.490034|2.720772|2.451568|2.113378|2.010320|2.150544|2.501960|4.723476|2.415100|1.905204|2.327107|4.181746|2.137582|1.947176|1.955334|1.737818|1.613465|11.975571|0.051325|0.053553|0.053396|0.070397|0.066037|0.066283|0.057862|0.067970|0.123658|0.214455|0.500000| |2.092547|2.481576|3.660272|3.035489|0.080170|2.764177|3.999280|5.700155|5.634525|4.940159|5.633537|8.906520|17.749682|8.935432|7.131774|13.243124|6.405858|3.814574|3.311756|2.776746|2.638976|2.873543|3.461075|6.486833|3.218024|2.411990|2.610779|4.882483|2.282247|2.088623|2.070981|1.849446|1.736336|12.996010|0.054325|0.055033|0.057404|0.074194|0.067889|0.080576|0.066606|0.076824|0.107339|0.123930|0.213586|0.500000| |2.908296|3.445994|6.301319|5.570788|0.194297|4.117168|5.950296|6.170341|4.011430|3.161710|2.778604|2.857017|3.421609|4.262129|5.562260|9.151033|9.873873|9.025323|17.736725|8.879887|5.678451|4.969990|5.654413|7.619321|3.348206|6.990696|5.165466|12.843216|3.814449|3.649250|3.396657|3.030341|2.968201|23.411927|0.079829|0.070268|0.080662|0.091742|0.089534|0.116020|0.103660|0.097156|0.081341|0.067377|0.070011|0.092436|0.500000| |2.149699|2.281492|3.683482|3.223796|0.105551|3.107974|3.098340|3.504648|2.388015|2.031512|1.879761|1.965806|2.275205|2.571414|3.191258|6.021984|4.928471|4.981686|5.678207|8.941325|17.703060|8.963019|5.660917|7.467691|3.909298|6.955593|2.691063|5.419741|2.247737|2.193744|2.043976|1.964521|2.033111|15.803858|0.059049|0.053522|0.063279|0.062537|0.058071|0.096563|0.085153|0.074287|0.053271|0.047238|0.050480|0.064710|0.124313|0.500000| |2.260158|2.414541|3.800142|3.503350|0.108311|3.676809|3.470525|3.901905|2.676881|2.248469|2.077321|2.186583|2.564441|2.923047|3.696813|7.012879|5.662904|5.650953|4.971537|5.631864|8.937099|17.758137|8.908122|12.541525|7.375233|4.085541|2.613144|5.034197|2.163865|2.027011|1.875859|1.759555|1.794779|14.153419|0.060069|0.056741|0.067836|0.068698|0.060414|0.124914|0.097201|0.088588|0.058407|0.051775|0.055799|0.073032|0.107869|0.217889|0.500000| |2.346208|2.499414|3.751426|3.474966|0.098763|4.028032|3.522105|4.107620|2.846896|2.416160|2.231669|2.332160|2.702855|3.065146|3.690041|6.717720|5.472136|4.638605|3.707980|3.653568|4.510278|6.653067|6.880222|16.418911|17.561866|2.862674|2.461189|4.523910|2.063173|1.879218|1.733665|1.603338|1.621340|12.873488|0.060505|0.059952|0.071444|0.073988|0.061941|0.145009|0.103203|0.102546|0.062839|0.055671|0.059366|0.075867|0.086462|0.112394|0.228830|0.500000| |2.312308|2.529736|3.713478|3.412174|0.092314|3.881901|3.738254|4.535423|3.290246|2.789319|2.610610|2.775322|3.255820|3.641088|4.273649|7.765056|5.856982|4.433525|3.425187|3.175374|3.614033|4.888124|5.894055|16.989331|17.648062|2.539665|2.420009|4.398666|2.043380|1.840716|1.715236|1.569456|1.563013|12.308075|0.058770|0.059968|0.069099|0.077029|0.063440|0.135618|0.094653|0.104927|0.071081|0.064426|0.070332|0.091635|0.082674|0.088972|0.144758|0.300250|0.500000| |2.115608|2.311963|3.501332|3.202191|0.091275|3.412161|3.491013|4.114413|2.996213|2.521435|2.388340|2.594140|3.107914|3.435201|4.309059|8.601370|5.843104|4.938138|3.915480|3.806496|4.623013|6.714237|7.224120|16.469364|17.581637|2.963568|2.365389|4.442666|1.990954|1.834453|1.723712|1.595930|1.592999|12.401617|0.054989|0.054340|0.062626|0.068262|0.058592|0.116454|0.085370|0.088066|0.063900|0.058957|0.066449|0.090887|0.091063|0.113383|0.212720|0.298642|0.299651|0.500000| |2.472838|2.683767|4.591907|3.686673|0.127515|3.103860|3.433784|3.908789|2.588856|2.210247|2.005068|2.044401|2.325207|2.675385|3.185951|5.611364|5.092212|4.649725|6.868816|8.842094|5.769031|4.242479|3.952953|5.528082|2.674308|17.560361|3.797992|8.593543|3.146862|3.302553|3.081528|3.021765|3.179245|24.430361|0.070822|0.060296|0.069672|0.069730|0.070126|0.087180|0.085628|0.074046|0.058818|0.050490|0.051969|0.064157|0.198717|0.147656|0.098275|0.073234|0.065762|0.074001|0.500000| |2.133038|2.269293|3.725771|3.064412|0.102164|2.759467|2.910514|3.354224|2.275598|1.961665|1.812131|1.874661|2.135999|2.402672|2.883242|5.296130|4.442766|4.174162|5.579410|8.843619|7.192050|4.721464|3.945627|5.493523|2.774435|17.570755|2.911699|6.138170|2.476164|2.542218|2.400131|2.375189|2.491750|18.868757|0.060295|0.052861|0.061163|0.060347|0.059013|0.080343|0.076501|0.066551|0.051924|0.045844|0.048236|0.060124|0.140558|0.219314|0.112789|0.077280|0.067052|0.078789|0.301499|0.500000| |2.114377|2.319958|3.841154|3.140089|0.102972|2.708142|3.152531|3.653557|2.530441|2.163818|2.011192|2.107277|2.432914|2.729453|3.313749|6.185270|4.960019|4.546171|6.556772|8.836656|5.986538|4.330835|3.956726|5.522659|2.725972|17.537931|3.089321|6.759481|2.619173|2.713017|2.638322|2.588014|2.620213|19.253208|0.059435|0.052607|0.059438|0.061892|0.061354|0.078140|0.072731|0.066190|0.056515|0.050490|0.054103|0.069024|0.181581|0.156262|0.100811|0.073121|0.066760|0.078302|0.302239|0.301927|0.500000| 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