Version2.1 2020-11-29T08:29:28Z 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)c1ccc(cc1)NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(=O)C C02971768 RHF 6-31G(d) (6D,7F) CCOC(=O)c1ccc(cc1)NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(=O)C C01[X(C23H24N4O5S1)] 165 C1 547 CCOC(=O)c1ccc(cc1)NC(=O)CSc1nc2ccccc2c(=O)n1CCNC(=O)C CCOC(=O)c1ccc(cc1)NC(=O)CSc1nc2ccccc2c(=O)n1CCNC(=O)C CCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3C(=O)N2CCNC(C)=O)cc1 InChIKey=JCFREHWLSYJGNZ-UHFFFAOYSA-N InChI=1S/C23H24N4O5S/c1-3-32-22(31)16-8-10-17(11-9-16)25-20(29)14-33-23-26-19-7-5-4-6-18(19)21(30)27(23)13-12-24-15(2)28/h4-11H,3,12-14H2,1-2H3,(H,24,28)(H,25,29) InChI=1/C23H24N4O5S/c1-3-32-22(31)16-8-10-17(11-9-16)25-20(29)14-33-23-26-19-7-5-4-6-18(19)21(30)27(23)13-12-24-15(2)28/h4-11H,3,12-14H2,1-2H3,(H,24,28)(H,25,29)/f/h24-25H CCOC(=O)c1ccc(cc1)NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(=O)C C01[X(C23H24N4O5S1)] 165 C01 547 CCOC(=O)c1ccc(cc1)NC(=O)CSc1nc2ccccc2c(=O)n1CCNC(=O)C CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CSC1=N[C]2[CH][CH][CH][CH][C]2C(=O)N1CCNC(=O)C CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CSC2=N[C]3[CH][CH][CH][CH][C]3C(=O)N2CCNC(C)=O InChIKey=JCFREHWLSYJGNZ-UHFFFAOYSA-N InChI=1S/C23H24N4O5S/c1-3-32-22(31)16-8-10-17(11-9-16)25-20(29)14-33-23-26-19-7-5-4-6-18(19)21(30)27(23)13-12-24-15(2)28/h4-11H,3,12-14H2,1-2H3,(H,24,28)(H,25,29) InChI=1/C23H24N4O5S/c1-3-32-22(31)16-8-10-17(11-9-16)25-20(29)14-33-23-26-19-7-5-4-6-18(19)21(30)27(23)13-12-24-15(2)28/h4-11H,3,12-14H2,1-2H3,(H,24,28)(H,25,29)/f/h24-25H 3224.7312371630 -1874.6725581 1-A 31291.5935 123 424 547 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97204 -20.60261 -20.55446 -20.54312 -20.53985 -20.51989 -15.63717 -15.62153 -15.58653 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CCOC(=O)c1ccc(cc1)NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(=O)C C02971768 RHF 6-31G(d) (6D,10F) C1 468.146742 |X|Y|Z| 159.754109 74.212383 16.208405 57.706256 20 6 7 16 16 3 1 |36.858105| |12.582760|36.858105| |8.043267|13.378502|73.516695| |5.273397|8.111370|25.558209|36.858105| |4.623753|7.210116|15.301774|15.985297|73.516695| |4.058287|5.188057|14.437281|12.818197|14.301450|36.858105| |3.183795|3.955074|9.368271|7.704987|11.982629|13.721127|36.858105| |2.680102|3.141823|7.108588|5.066396|8.047621|7.876579|13.780600|36.858105| |2.656867|2.988885|6.813141|4.458040|6.753397|6.833386|7.963090|13.684433|36.858105| |3.109341|3.431315|8.201677|5.040950|7.105820|7.938574|6.918632|7.911333|13.662401|36.858105| |3.969867|4.564289|12.309013|7.552981|9.367079|13.707186|7.964278|6.843860|7.909435|13.823325|36.858105| |2.252151|2.461061|5.353205|3.356132|5.285553|4.546356|5.139561|7.724171|13.562935|7.995895|5.205016|53.358707| 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|1.332268|1.378291|2.731508|1.601294|2.675256|1.829274|1.920299|2.218000|2.490029|2.303527|1.974513|4.147076|3.386913|5.320958|4.641573|34.433330|8.338686|18.764681|36.858105| |1.344259|1.376526|2.724602|1.578117|2.619011|1.795041|1.850368|2.109689|2.400154|2.286249|1.965109|3.934277|3.055799|4.743633|3.997579|26.915969|5.361846|10.808271|13.606255|36.858105| |1.240978|1.262944|2.474873|1.424314|2.375161|1.597249|1.635480|1.832914|2.052826|1.981077|1.737381|3.262880|2.504595|3.984857|3.106714|21.553733|4.068774|7.099419|7.943776|13.878005|36.858105| |1.148718|1.172371|2.282479|1.318194|2.216111|1.467202|1.512129|1.686501|1.854698|1.775284|1.574734|2.914329|2.272557|3.699901|2.773999|20.333137|3.870413|6.216363|6.829371|7.890126|13.599520|36.858105| |1.140884|1.172934|2.285387|1.330697|2.248147|1.484556|1.547960|1.738153|1.893188|1.782088|1.578590|2.993838|2.394751|3.946693|2.957681|22.968304|4.620377|7.016156|7.863788|6.839533|7.951820|13.888448|36.858105| |1.221041|1.263975|2.481505|1.456118|2.455942|1.642722|1.730522|1.974360|2.161604|1.999252|1.747095|3.499962|2.876093|4.701143|3.718525|30.104271|6.990038|10.719624|13.726669|7.924966|6.910590|7.950628|13.621644|36.858105| |1.197554|1.249360|2.448399|1.449678|2.464906|1.633239|1.744786|1.997492|2.143469|1.947544|1.711419|3.453843|2.927161|4.940089|3.723178|33.822536|7.904785|9.198458|7.768028|5.098687|4.515948|5.098322|7.671409|13.031505|36.858105| |1.117772|1.165369|2.267351|1.341120|2.294673|1.495761|1.596456|1.805582|1.909754|1.745018|1.554446|3.010891|2.523466|4.349132|3.064849|27.453542|5.440898|6.452984|5.334894|4.006390|3.808451|4.510416|6.671411|8.081522|15.862974|73.516695| |1.281511|1.348472|2.661803|1.592355|2.708221|1.814251|1.968210|2.296018|2.456859|2.177071|1.892115|4.044620|3.590962|6.113316|4.735354|50.482027|13.824291|11.048427|6.994799|4.620123|3.836992|3.962783|5.141275|7.898525|13.663258|15.016157|53.358707| |1.238600|1.311995|2.575756|1.552570|2.670148|1.755572|1.928122|2.235389|2.320267|2.037249|1.797322|3.720793|3.336298|6.011657|4.049656|45.174975|7.579004|7.013902|4.540841|3.404796|2.975162|3.111297|3.882657|5.081401|7.856327|12.756004|17.614704|36.858105| |1.203888|1.275781|2.493764|1.503105|2.596705|1.688225|1.853227|2.127976|2.185872|1.929048|1.718112|3.443955|3.036505|5.539684|3.540312|36.541122|5.584287|5.726052|3.821335|3.002297|2.684067|2.820849|3.448681|4.252996|5.992486|10.686610|10.425420|12.454648|36.858105| |1.143509|1.215214|2.357653|1.424523|2.484964|1.582277|1.742410|1.972658|1.984434|1.757399|1.589584|3.046372|2.646743|4.959753|2.932057|28.574022|4.038775|4.398235|2.991875|2.460242|2.252324|2.375303|2.830390|3.299627|4.347899|8.266339|6.903054|7.741580|13.173275|53.358707| |1.173079|1.255973|2.435366|1.483911|2.608118|1.645781|1.834794|2.075579|2.045666|1.793219|1.632087|3.099803|2.711842|5.254932|2.886200|27.865563|3.593888|3.963081|2.635607|2.213086|2.015792|2.085815|2.418940|2.798250|3.498753|6.391198|5.667305|5.944906|7.760687|19.134846|36.858105| |1.262246|1.360860|2.655995|1.633088|2.871667|1.827826|2.068284|2.372733|2.314119|1.991403|1.802249|3.522782|3.160935|6.324797|3.293274|32.755025|3.853632|4.195031|2.697042|2.265325|2.029083|2.059871|2.359991|2.771521|3.389276|5.915588|5.737389|5.799973|6.860727|11.584170|15.873203|73.516695| |1.094720|1.171147|2.250069|1.367665|2.422633|1.496322|1.659101|1.841264|1.796637|1.595010|1.473177|2.663799|2.269800|4.391785|2.362841|21.404137|2.811104|3.231991|2.201655|1.897192|1.760128|1.830384|2.092283|2.343498|2.836674|5.302902|4.344353|4.191157|5.014610|10.674404|12.586237|14.229293|36.858105| |17.570900|8.849511|12.881711|4.897830|7.469650|3.979624|3.117698|2.667175|2.689958|3.192200|4.046857|3.118839|1.992479|3.420728|1.785437|11.055507|1.427349|1.998084|1.359340|1.376540|1.270661|1.172995|1.162032|1.242796|1.214820|2.012865|1.766606|1.249631|1.219243|1.570762|1.180154|2.255629|1.098716|0.500000| |17.570874|8.849487|12.881659|4.897769|7.469601|3.979568|3.117552|2.667071|2.689951|3.192293|4.046988|3.118762|1.992990|3.422151|1.786055|11.050509|1.427518|1.999457|1.360534|1.378681|1.272641|1.174229|1.162687|1.243331|1.214657|2.011875|1.766341|1.249112|1.206467|1.555927|1.169384|2.234291|1.089374|0.300783|0.500000| |17.555593|8.895234|10.215254|4.274650|7.123187|3.365090|2.762295|2.357867|2.319468|2.645823|3.250392|2.723997|1.778226|3.096164|1.599775|10.083898|1.303531|1.812472|1.238322|1.248874|1.159573|1.078367|1.071267|1.141749|1.121806|1.869734|1.627830|1.160140|1.130485|1.468194|1.107092|2.110055|1.038691|0.300742|0.300742|0.500000| |8.812134|17.620281|16.530609|7.270416|12.969230|4.763513|3.809608|3.028167|2.833598|3.170013|4.090339|3.200750|2.083220|3.689416|1.818546|11.448719|1.445546|1.987489|1.338410|1.331785|1.223900|1.140546|1.144139|1.232503|1.222977|2.033625|1.797253|1.290715|1.264180|1.644643|1.252348|2.412807|1.171195|0.211123|0.172971|0.211581|0.500000| |8.812126|17.620244|16.530563|7.270247|12.969038|4.763428|3.809351|3.028020|2.833593|3.170107|4.090478|3.200670|2.083802|3.691194|1.819196|11.443207|1.445721|1.988833|1.339543|1.333712|1.225659|1.141673|1.144760|1.233022|1.222811|2.032611|1.796977|1.290147|1.250038|1.627737|1.239575|2.386897|1.159965|0.172971|0.211122|0.211580|0.302567|0.500000| |3.045928|3.869255|8.587461|7.206821|13.487317|8.962966|17.749842|8.953838|5.660348|4.978244|5.668462|5.653530|3.739195|7.208779|2.883459|17.952350|2.083914|2.771647|1.781359|1.707455|1.521502|1.420027|1.460074|1.625760|1.653895|2.713666|2.534943|1.851398|1.790978|2.322504|1.815212|3.640985|1.658358|0.081654|0.081647|0.074937|0.106505|0.106492|0.500000| |2.360193|2.742334|5.932759|4.136957|6.977523|5.629366|8.932865|17.834537|8.896708|5.636302|4.945925|9.517734|6.846216|15.079372|4.431543|26.568195|2.832244|3.685412|2.267605|2.116779|1.836644|1.706284|1.779694|2.037372|2.096946|3.376121|3.331905|2.427632|2.311686|2.933714|2.302505|4.766640|2.029403|0.065054|0.065050|0.058722|0.074465|0.074459|0.215729|0.500000| |2.928953|3.094516|7.106773|4.100526|5.933218|5.649083|4.973957|5.630230|8.884975|17.695948|8.959747|10.046317|4.832463|7.092398|4.088581|21.140082|2.631389|3.830076|2.442700|2.473899|2.133327|1.883568|1.868799|2.089910|2.000740|3.167916|3.013153|2.034924|1.919246|2.358199|1.746178|3.415836|1.549934|0.084704|0.084709|0.069727|0.079281|0.079285|0.107924|0.123877|0.500000| |4.673474|5.063479|13.928569|6.938905|8.609859|8.906377|5.656477|4.940345|5.640282|8.965163|17.762127|5.753179|3.280274|5.371028|2.783505|15.978270|2.001254|2.832805|1.863178|1.879115|1.677814|1.517726|1.508664|1.652863|1.606521|2.603796|2.387650|1.660053|1.590410|2.005974|1.504403|2.925378|1.366026|0.135660|0.135674|0.102545|0.121413|0.121423|0.124490|0.107464|0.216824|0.500000| |2.221998|2.375647|5.135091|3.110080|4.853771|4.089976|4.304570|5.748863|9.369090|7.707663|4.951289|26.057000|9.466018|10.882238|7.829689|32.210358|3.790681|5.565724|3.280678|3.197262|2.615664|2.287528|2.315171|2.699392|2.593333|3.984525|4.061612|2.669392|2.461663|2.933739|2.156352|4.284556|1.857216|0.063315|0.063303|0.054822|0.062702|0.062690|0.098283|0.143128|0.237219|0.117261|0.500000| |1.747737|1.854564|3.823491|2.308565|3.778484|2.810980|3.057999|3.873741|4.721093|3.949305|3.092868|9.650306|8.874926|11.031119|17.620767|56.435848|6.659180|9.934947|4.951220|4.378103|3.339864|2.922617|3.069780|3.841688|3.711639|5.401490|6.197732|3.793970|3.213680|3.667714|2.628433|5.213786|2.189731|0.049146|0.049845|0.044205|0.049383|0.050088|0.075548|0.110145|0.114546|0.076939|0.212443|0.500000| |1.752774|1.858685|3.834168|2.312927|3.781371|2.818366|3.060433|3.876680|4.749368|3.981406|3.109200|9.777438|8.854867|10.906233|17.624692|56.420753|6.629931|9.878546|4.933267|4.360235|3.330892|2.917687|3.066173|3.835671|3.710220|5.407110|6.181698|3.780978|3.453038|3.845674|2.734888|5.450381|2.252346|0.049974|0.049340|0.044315|0.050141|0.049505|0.075504|0.109906|0.115899|0.077379|0.218425|0.303555|0.500000| |1.441249|1.471606|2.932912|1.691839|2.783315|1.939343|1.982141|2.267498|2.636409|2.542718|2.156573|4.367276|3.295175|4.984185|4.316423|26.737194|4.923819|9.960482|8.922355|17.741748|8.902670|5.609750|4.936598|5.652847|4.154239|5.964271|5.491826|3.087046|2.749921|3.109332|2.095482|3.865759|1.803310|0.041108|0.041195|0.037013|0.039387|0.039464|0.050293|0.062387|0.077922|0.057425|0.101646|0.134780|0.134015|0.500000| |1.237801|1.250960|2.444932|1.396352|2.322317|1.558093|1.579111|1.753423|1.969039|1.931118|1.704224|3.086965|2.319092|3.687773|2.802985|18.938487|3.382655|5.740719|5.648613|8.984693|17.712538|8.881944|5.660108|4.971108|3.598487|5.588197|4.313850|2.553836|2.339049|2.724536|1.814624|3.255118|1.603193|0.035276|0.035346|0.032155|0.033614|0.033675|0.040758|0.048380|0.058216|0.046129|0.069196|0.083888|0.083662|0.214747|0.500000| |1.088817|1.107062|2.143119|1.232790|2.077314|1.361506|1.396793|1.543091|1.686052|1.626430|1.457336|2.610215|2.016220|3.311384|2.400674|17.532380|3.187144|4.943200|4.930378|5.632618|8.860850|17.730198|8.951671|5.643762|4.133568|6.906739|4.488824|2.710483|2.504299|2.940056|1.907617|3.328314|1.700156|0.030882|0.030916|0.028489|0.029941|0.029971|0.036575|0.043265|0.047854|0.039230|0.056684|0.069926|0.069829|0.123658|0.214508|0.500000| |1.077467|1.108580|2.148855|1.252244|2.126936|1.387806|1.449888|1.617601|1.740613|1.637267|1.463977|2.717975|2.178097|3.649726|2.626771|20.837224|4.005946|5.699496|5.632174|4.937543|5.633466|8.909021|17.750291|8.930087|7.121747|13.212904|6.404506|3.799967|3.445207|3.935805|2.438269|4.147586|2.135197|0.030436|0.030445|0.028200|0.030111|0.030120|0.038243|0.046200|0.047330|0.038894|0.057734|0.074859|0.074812|0.107299|0.123949|0.213640|0.500000| |1.295091|1.381295|2.722161|1.654800|2.853033|1.882096|2.095337|2.456311|2.520109|2.173152|1.912091|4.054275|3.749233|6.976845|4.449524|54.160479|7.197490|6.646538|4.077587|3.153745|2.726011|2.775595|3.327813|4.254634|5.781234|9.253648|12.362864|17.682620|8.836779|9.346399|6.249762|12.074778|4.325703|0.036168|0.036281|0.033632|0.037712|0.037839|0.056028|0.075348|0.059632|0.048634|0.079189|0.114375|0.110028|0.081764|0.066040|0.067706|0.089270|0.500000| |1.170477|1.235861|2.411341|1.447273|2.496734|1.621530|1.768953|2.023009|2.090444|1.859185|1.656937|3.294879|2.878673|5.187921|3.406418|34.490645|5.811066|5.964871|4.130930|3.182699|2.872262|3.087612|3.904708|4.865515|7.601365|14.510784|12.583969|17.681101|8.872475|9.773662|5.453461|8.847076|4.145546|0.032724|0.032848|0.030561|0.033740|0.033874|0.047413|0.060628|0.051671|0.042783|0.066000|0.091653|0.088562|0.079365|0.068720|0.075749|0.110281|0.303156|0.500000| |1.156474|1.217874|2.372426|1.419150|2.445897|1.585718|1.720329|1.956824|2.028123|1.817829|1.624182|3.179838|2.733067|4.879246|3.208604|30.785393|5.122280|5.579855|3.949366|3.112670|2.842606|3.065359|3.832566|4.625009|6.613679|12.712235|9.729884|8.878161|17.630337|12.622750|5.786681|8.960526|4.276280|0.032622|0.032208|0.030218|0.033527|0.033080|0.046072|0.058240|0.050685|0.042086|0.064088|0.082245|0.089391|0.077712|0.068350|0.075749|0.108789|0.174200|0.210329|0.500000| |1.269239|1.349928|2.651517|1.605350|2.768902|1.815413|2.005943|2.325474|2.387828|2.084987|1.846233|3.789871|3.391717|6.223960|3.934958|41.272027|5.740683|5.897126|3.771968|2.999345|2.635483|2.697086|3.203155|3.963226|5.141553|8.564056|9.239206|8.834277|17.622291|12.533806|7.215225|13.114183|4.675254|0.035804|0.035222|0.033015|0.037253|0.036602|0.053705|0.070596|0.057384|0.047200|0.074649|0.095434|0.108163|0.077837|0.064286|0.066391|0.086695|0.215264|0.174117|0.301271|0.500000| |1.079896|1.143064|2.206250|1.326246|2.316290|1.462448|1.597620|1.789747|1.803002|1.615445|1.470724|2.743149|2.338910|4.339407|2.582682|24.095011|3.530292|3.976447|2.792687|2.328754|2.174399|2.330930|2.784519|3.148901|4.111531|8.276483|6.056737|6.250500|9.042097|26.103260|9.359652|10.876372|7.478944|0.030269|0.030002|0.028381|0.031578|0.031276|0.043536|0.053845|0.044401|0.038109|0.054313|0.067019|0.069705|0.059683|0.053855|0.059567|0.080872|0.149994|0.180370|0.231821|0.183404|0.500000| |1.078294|1.152912|2.208970|1.340911|2.379464|1.460865|1.615064|1.780911|1.734733|1.547729|1.436092|2.553948|2.153479|4.150774|2.225550|19.668081|2.590228|3.026287|2.072309|1.804425|1.681430|1.745152|1.977957|2.194756|2.608992|4.860108|3.937608|3.637399|4.498987|8.875287|8.949127|11.749767|17.550479|0.030131|0.029709|0.028463|0.032154|0.031645|0.044942|0.054301|0.041766|0.037071|0.049536|0.057001|0.059744|0.047808|0.042755|0.045233|0.056047|0.102298|0.098202|0.110943|0.121636|0.177868|0.500000| |1.109514|1.192160|2.287357|1.396766|2.487836|1.524129|1.700358|1.880458|1.812663|1.603482|1.488483|2.662537|2.267356|4.453265|2.313879|20.695856|2.644438|3.061161|2.069500|1.798085|1.664194|1.716157|1.941356|2.171730|2.584460|4.755861|3.984282|3.758753|4.191585|7.908649|8.966474|13.265400|17.630576|0.030823|0.030657|0.029265|0.033128|0.032922|0.047568|0.057976|0.043000|0.038244|0.051172|0.059759|0.060588|0.047863|0.042330|0.044346|0.054667|0.112319|0.103295|0.099371|0.111537|0.150572|0.301356|0.500000| |1.041232|1.108742|2.123787|1.283707|2.270159|1.399361|1.538840|1.699351|1.670434|1.496244|1.384059|2.476857|2.090151|3.985580|2.200568|19.710442|2.685179|3.115663|2.162540|1.867368|1.751792|1.843810|2.119156|2.342312|2.850853|5.484186|4.236120|4.064258|4.727117|9.993803|8.755350|10.491117|17.571416|0.029017|0.028849|0.027492|0.030736|0.030538|0.042621|0.051551|0.040614|0.035833|0.048376|0.057458|0.058440|0.048940|0.044295|0.047843|0.060910|0.112640|0.117735|0.117015|0.116341|0.228207|0.300850|0.299036|0.500000| 1872.425702 -10853.656274 4102.960242 -221.133757 -5099.404087 3224.731469 -1874.672618 2.001200 3D4A400000000044 45006805CD64B1C9 448112C15AF22752 418BECF17FFFFFFE B7B16C2614EA0800 433ECD6A2633AEF2