Version2.0 2020-02-01T10:19:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 01-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)CNC(=O)Nc4ccc(cc4)C(F)(F)F C33767460 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)CNC(=O)Nc4ccc(cc4)C(F)(F)F C01[X(C25H21F4N5O1S1)] 165 C1 586 O=C(Nc1ccc(cc1)C(F)(F)F)NCc1nnc(n1c1ccc(cc1)C)SCc1ccc(cc1)F O=C(Nc1ccc(cc1)C(F)(F)F)NCc1nnc(n1c1ccc(cc1)C)SCc1ccc(cc1)F Cc1ccc(cc1)n2c(CNC(=O)Nc3ccc(cc3)C(F)(F)F)nnc2SCc4ccc(F)cc4 InChIKey=SONQJXYPKOPCSD-UHFFFAOYSA-N InChI=1S/C25H21F4N5OS/c1-16-2-12-21(13-3-16)34-22(32-33-24(34)36-15-17-4-8-19(26)9-5-17)14-30-23(35)31-20-10-6-18(7-11-20)25(27,28)29/h2-13H,14-15H2,1H3,(H2,30,31,35) InChI=1/C25H21F4N5OS/c1-16-2-12-21(13-3-16)34-22(32-33-24(34)36-15-17-4-8-19(26)9-5-17)14-30-23(35)31-20-10-6-18(7-11-20)25(27,28)29/h2-13H,14-15H2,1H3,(H2,30,31,35)/f/h30-31H Cc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)CNC(=O)Nc4ccc(cc4)C(F)(F)F C01[X(C25H21F4N5O1S1)] 165 C01 586 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1340.30 1341.40 1345.80 1363.87 1378.74 1393.88 1423.30 1527.54 1546.76 1558.25 1562.20 1573.51 1575.10 1583.68 1592.10 1596.44 1604.53 1606.67 1610.28 1643.39 1655.59 1690.45 1704.45 1704.94 1721.22 1738.54 1754.07 1765.97 1766.42 1835.99 1844.95 1871.27 1873.89 1892.51 1898.62 1907.57 1917.11 1924.85 1933.34 1960.36 1977.54 1998.57 2021.97 2023.51 2058.53 2087.14 2096.30 2110.19 2126.77 2133.67 2198.03 2254.97 2258.07 2258.27 2269.74 2277.55 2345.52 2349.78 2356.67 2374.93 2411.86 2433.09 2443.52 2447.46 2456.92 2482.36 2550.71 2557.98 2579.93 2588.21 2620.19 2621.86 2627.21 2822.66 4615.55 4682.34 4698.25 4728.05 4730.39 4809.83 4820.94 4825.32 4843.08 4846.33 4848.54 4849.02 4878.09 4884.26 4886.09 4891.30 4894.40 4894.98 4993.03 5525.89 5574.21 0.461571 0.492475 0.493419 0.386482 -2100.886178 -2100.855274 -2100.854329 -2100.961266 3.586685D-04 MUNgauss RevisionA2.0 retrievium 01-Feb-2020 DUDE Cc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)CNC(=O)Nc4ccc(cc4)C(F)(F)F C33767460 RHF 6-31G(d) (6D,10F) C1 515.140295 |X|Y|Z| 56.063633 42.512680 178.506512 75.211560 29 6 7 16 23 5 1 |36.858105| |12.612348|36.858105| |7.542882|13.716396|36.858105| |5.009019|7.888719|13.754803|36.858105| |4.433250|6.835760|7.958139|13.771440|36.858105| |5.015897|7.887597|6.889606|7.939022|13.747829|36.858105| |7.557031|13.686936|7.978076|6.891396|7.960924|13.785629|36.858105| |3.327019|4.518888|5.146379|7.824427|13.332572|7.817766|5.148148|53.358707| |2.863383|3.682398|4.061796|5.526855|7.568506|5.768716|4.158528|18.945327|36.858105| |2.437306|3.016306|3.307176|4.293079|5.352502|4.355950|3.337702|11.926909|14.891012|53.358707| |2.433785|3.013480|3.337146|4.360969|5.346945|4.280456|3.301926|11.905456|8.896937|18.983879|53.358707| |2.858893|3.682107|4.161228|5.785648|7.583671|5.522022|4.061123|19.026706|8.880770|12.144849|20.206719|36.858105| |2.882038|3.621570|4.073989|5.219037|5.918973|4.769801|3.848703|9.444296|4.948089|6.725887|9.522368|10.841099|388.023441| |2.257323|2.687129|2.948446|3.554555|3.895026|3.359764|2.834215|6.387045|3.982659|6.060209|8.896207|6.974951|73.962322|36.858105| |2.119414|2.450521|2.654222|3.045378|3.203540|2.872196|2.536702|4.849466|3.066729|4.485982|5.867695|4.651809|49.647584|12.626375|36.858105| |2.025234|2.303990|2.535599|2.861668|2.877661|2.557772|2.316968|4.243969|2.722018|3.932795|4.928470|3.875736|38.469147|7.559477|13.705109|36.858105| |1.874395|2.081945|2.254398|2.462330|2.452550|2.239232|2.079266|3.514175|2.286871|3.258503|3.918080|3.062150|28.779798|5.014327|7.884134|13.762666|36.858105| |1.815206|1.998309|2.113904|2.277023|2.308213|2.164203|2.022107|3.278371|2.141403|3.037936|3.612601|2.820645|26.200150|4.460956|6.898077|8.023670|13.827192|36.858105| |1.878065|2.085843|2.174352|2.357202|2.455978|2.336115|2.156699|3.517009|2.286880|3.255895|3.914212|3.062669|28.820415|5.014136|7.884055|6.875415|7.902811|13.826854|36.858105| |2.029801|2.309199|2.424138|2.701444|2.883115|2.703718|2.424569|4.248870|2.722009|3.928227|4.920809|3.876731|38.564636|7.558771|13.704777|7.970986|6.875533|8.023773|13.763052|36.858105| |1.672335|1.807986|1.895664|2.004495|2.015394|1.913908|1.817939|2.823069|1.867024|2.629005|3.048333|2.363865|21.036547|3.401992|4.656659|5.312546|8.167858|14.331069|8.167988|5.312652|97.533100| |2.876022|3.616040|3.855286|4.841328|6.108721|5.304601|4.081661|10.188845|12.728557|10.550867|7.217083|5.285295|25.835530|3.035156|2.476343|2.250964|1.946503|1.839924|1.949269|2.255190|3.678573|36.858105| |2.744043|3.360093|3.353555|3.939514|5.059061|5.115648|3.995100|7.831332|7.911519|8.200063|6.096258|4.431793|23.078218|2.774208|2.305328|2.070343|1.815623|1.747998|1.875653|2.159872|3.517029|13.104941|53.358707| |2.732458|3.228272|3.118510|3.452192|4.164157|4.455426|3.799893|5.829065|5.190795|5.752573|4.623766|3.426468|19.205788|2.332427|1.999010|1.821126|1.624071|1.572535|1.677373|1.896550|3.202437|7.813675|18.924395|36.858105| |2.901809|3.383049|3.275625|3.530385|4.044218|4.262683|3.837427|5.373884|4.597995|5.054835|4.159312|3.139475|18.024164|2.172792|1.884869|1.742379|1.561875|1.504951|1.589038|1.779986|3.080079|6.922372|11.491321|15.889290|73.516695| |2.437451|2.790768|2.643144|2.858244|3.402476|3.749356|3.298556|4.773146|4.072239|4.857659|4.060507|2.969753|17.249650|2.149245|1.867454|1.694544|1.525966|1.494200|1.603874|1.802176|3.060397|5.240877|11.345542|13.875375|14.877051|53.358707| |2.272970|2.510411|2.346938|2.459724|2.821279|3.126257|2.903095|3.847582|3.154593|3.850487|3.331510|2.452252|14.799371|1.864404|1.652801|1.514578|1.380631|1.358208|1.451343|1.608546|2.808399|3.877165|7.115710|7.626953|11.590241|18.494144|36.858105| |2.284842|2.470364|2.309486|2.372539|2.636638|2.887601|2.775904|3.514358|2.842975|3.447729|3.007117|2.232932|13.658517|1.715397|1.534300|1.422919|1.303431|1.277368|1.352718|1.487156|2.654460|3.523007|5.924091|6.274548|11.724040|10.512088|13.685305|36.858105| |2.062364|2.172679|2.025475|2.050545|2.237899|2.443275|2.400865|2.971428|2.358316|2.917737|2.598160|1.928468|12.066917|1.533060|1.388991|1.295121|1.196792|1.177825|1.244295|1.355386|2.464638|2.805597|4.515515|4.316744|8.010413|6.991502|7.949917|13.773467|36.858105| |1.886022|1.979273|1.841951|1.868432|2.048812|2.245049|2.198825|2.744864|2.163328|2.723817|2.454561|1.812780|11.462511|1.473078|1.342087|1.247500|1.157783|1.146734|1.216309|1.320938|2.406249|2.498156|4.039642|3.668887|6.431751|6.192542|6.834273|7.894220|13.756788|36.858105| |1.879682|2.000052|1.861153|1.910483|2.132218|2.352091|2.260734|2.895395|2.291885|2.910067|2.621735|1.924423|12.111835|1.564133|1.419124|1.307818|1.210790|1.204015|1.286320|1.403614|2.518857|2.616308|4.364358|3.892682|6.414878|7.084773|7.903686|6.856086|7.976198|13.749099|36.858105| |2.042722|2.224154|2.073290|2.161806|2.467843|2.740340|2.565104|3.390135|2.728533|3.435251|3.044086|2.226691|13.724089|1.759448|1.575366|1.439799|1.321579|1.311091|1.407488|1.551907|2.722788|3.167579|5.597085|5.151502|7.904738|10.888737|13.668785|7.927882|6.922979|7.951516|13.815620|36.858105| |1.704863|1.758496|1.639637|1.647814|1.780013|1.936238|1.922400|2.376618|1.850358|2.353222|2.150360|1.589635|10.216081|1.323327|1.218334|1.139295|1.065066|1.057505|1.117663|1.203770|2.232832|2.093042|3.276689|2.855696|5.081831|4.560416|4.444632|5.033968|7.607412|12.706722|7.608756|5.051690|36.858105| |1.746270|1.776442|1.637366|1.626049|1.748869|1.922238|1.940137|2.305645|1.767504|2.238726|2.068153|1.543747|10.041320|1.294511|1.199473|1.122722|1.053790|1.049667|1.109599|1.190317|2.222352|1.975760|3.065263|2.637718|4.723237|4.126794|3.873335|4.318097|5.982098|8.115999|5.961309|4.321765|14.352714|97.533100| |1.553454|1.606980|1.508096|1.524935|1.649829|1.783102|1.755747|2.226933|1.735722|2.237874|2.055101|1.507962|9.729081|1.274747|1.176894|1.099554|1.030382|1.026162|1.086163|1.167481|2.170761|1.935689|3.023342|2.566072|4.470234|4.116504|3.848936|4.032982|5.325037|8.134129|6.886289|4.615661|14.374649|20.162043|97.533100| |1.638034|1.680459|1.580347|1.584226|1.690536|1.815423|1.809318|2.255784|1.760227|2.240457|2.044160|1.508843|9.701559|1.258891|1.160699|1.092202|1.022067|1.010905|1.062479|1.141483|2.138134|1.999848|3.065669|2.663229|4.862047|4.098041|3.851572|4.601040|6.860659|8.132205|5.332782|4.050146|14.385177|20.164131|20.078496|97.533100| |17.567667|8.842786|5.711608|4.224884|3.967825|4.672995|6.975490|4.177742|2.648244|3.117443|3.143989|2.700093|19.765230|2.200433|2.092551|1.987104|1.857027|1.822812|1.899640|2.039086|3.797464|2.633419|3.507394|2.569389|4.758354|3.196400|2.209302|2.201121|2.008272|1.861731|1.866904|2.018295|1.692438|3.935378|3.483149|3.632329|0.500000| |17.538835|8.861455|6.105323|4.390453|3.985957|4.514223|6.449258|4.195543|2.747311|3.177379|3.108648|2.626342|18.284000|2.061952|1.926200|1.842784|1.708476|1.655319|1.711394|1.846397|3.447121|2.857388|3.748896|2.825857|5.471233|3.427617|2.385752|2.449008|2.217195|2.002701|1.968172|2.123979|1.811257|4.190119|3.675576|3.935368|0.302118|0.500000| |17.583296|8.838031|7.181353|4.727849|3.964789|4.179080|5.597803|4.175245|2.647376|3.117103|3.143683|2.699476|19.762022|2.199854|2.092364|2.034007|1.895692|1.823074|1.861096|1.991776|3.798259|2.627799|3.355017|2.434330|4.595987|2.963028|2.036212|2.054239|1.870271|1.716407|1.706166|1.841572|1.565630|3.598885|3.227918|3.409208|0.301610|0.301879|0.500000| |6.985122|8.913088|17.716463|8.954045|5.663752|4.960605|5.658776|5.686172|3.456545|3.968872|4.021043|3.566758|25.505973|2.708188|2.492084|2.443027|2.199706|2.046567|2.069345|2.269310|4.168950|3.317106|3.930099|2.725620|5.143605|3.185636|2.113574|2.106771|1.873122|1.705361|1.709326|1.880328|1.534632|3.452968|3.181745|3.354642|0.145712|0.161015|0.218298|0.500000| |4.083103|5.621677|8.896606|17.727725|8.936463|5.650436|4.962365|9.793897|5.402673|5.986111|6.173156|5.852428|37.459523|3.706826|3.152905|3.036482|2.578312|2.330897|2.372753|2.717421|4.599560|4.602934|4.924720|3.148482|5.728015|3.568198|2.266534|2.195058|1.909997|1.744355|1.779923|2.002809|1.547622|3.418391|3.239815|3.369681|0.097451|0.102014|0.112298|0.215535|0.500000| |4.088536|5.619830|4.962153|5.653305|8.934798|17.736698|8.904030|9.793571|5.829109|6.157456|5.964291|5.398084|32.179466|3.343416|2.836488|2.477613|2.174158|2.129099|2.335246|2.721962|4.236821|5.383815|7.879513|4.916231|7.825818|5.827134|3.471379|3.083633|2.586918|2.407569|2.579114|3.071698|2.052153|4.568948|4.271289|4.272321|0.110529|0.105591|0.096174|0.107680|0.124406|0.500000| |7.013043|8.905519|5.660256|4.961089|5.662953|8.961407|17.711080|5.685834|3.562597|4.018449|3.960545|3.454045|23.605349|2.553864|2.324150|2.120016|1.930231|1.903710|2.041968|2.269361|3.888872|3.580855|5.033177|3.657788|6.519801|4.507565|2.992754|2.859081|2.502852|2.312559|2.381808|2.682700|2.025644|4.660768|4.147069|4.248690|0.205529|0.176612|0.141597|0.124199|0.107676|0.215516|0.500000| |2.150219|2.548446|2.849264|3.470095|3.703065|3.116974|2.644471|6.208441|4.042743|6.379128|9.416631|6.669427|56.490414|17.652873|8.839869|7.103774|4.710190|3.989288|4.198977|5.646925|7.048587|3.075586|3.732711|2.301834|3.837351|2.862744|1.824471|1.688729|1.508117|1.442977|1.524887|1.712397|1.297196|2.842166|2.811557|2.791756|0.057562|0.055057|0.058614|0.073704|0.104250|0.085250|0.065931|0.500000| |2.151212|2.549534|2.728791|3.257033|3.704355|3.305158|2.756274|6.208196|4.038563|6.362699|9.374040|6.657888|56.483992|17.651238|8.840088|5.651764|4.200968|3.989272|4.707377|7.094275|7.048579|3.080931|3.940443|2.412495|3.927566|3.067978|1.944027|1.766293|1.576745|1.525099|1.634981|1.849807|1.365800|2.997829|2.973452|2.908837|0.058666|0.055079|0.057574|0.069024|0.092096|0.094681|0.070036|0.303277|0.500000| |2.041314|2.332048|2.622758|2.998556|2.950441|2.559212|2.314031|4.387379|2.831119|4.102792|5.125516|3.996943|37.840420|7.011438|8.912877|17.711991|8.955131|5.689817|4.952850|5.657669|9.621795|2.334507|2.867947|1.849456|3.166129|2.319572|1.520222|1.435417|1.303228|1.248502|1.303080|1.435093|1.139084|2.518765|2.467979|2.466990|0.054946|0.051773|0.057298|0.070904|0.091012|0.068054|0.058250|0.213189|0.143526|0.500000| |1.787527|1.962916|2.135810|2.306904|2.257811|2.059505|1.935054|3.203719|2.106983|2.986013|3.516161|2.729892|24.633368|4.078764|5.608424|8.852789|17.743008|8.961500|5.645213|4.955576|16.711131|1.818417|2.300023|1.523598|2.623904|1.946468|1.301166|1.236421|1.139235|1.100524|1.145378|1.244226|1.016157|2.262929|2.211333|2.202361|0.049019|0.045428|0.050672|0.058731|0.067681|0.055199|0.049958|0.111383|0.096646|0.213963|0.500000| |1.793159|1.968695|2.019479|2.159701|2.262536|2.196727|2.048380|3.207506|2.106992|2.982467|3.511221|2.730536|24.678324|4.078552|5.608333|4.955513|5.645249|8.961481|17.742971|8.852725|16.711892|1.822392|2.419195|1.603302|2.696778|2.107070|1.410260|1.313109|1.214109|1.193314|1.264599|1.378029|1.100465|2.465150|2.413290|2.348466|0.050846|0.045553|0.049189|0.053360|0.059721|0.061560|0.054599|0.096590|0.111296|0.107561|0.124632|0.500000| |2.049732|2.341778|2.415127|2.693919|2.961038|2.839192|2.516380|4.397158|2.831148|4.093599|5.110238|3.998988|38.004618|7.010489|8.912720|5.657656|4.952886|5.689833|8.955279|17.711670|9.621945|2.342968|3.110554|1.998195|3.297127|2.607942|1.703600|1.559990|1.419361|1.389804|1.488202|1.653375|1.262358|2.808289|2.759994|2.678611|0.057566|0.051959|0.055174|0.061968|0.073921|0.081277|0.066041|0.143342|0.212596|0.124222|0.107562|0.213961|0.500000| |2.537661|3.082996|3.329278|4.071983|4.717091|4.101497|3.349113|7.788754|9.059890|9.813055|6.601377|4.533235|22.938359|2.822855|2.320928|2.138922|1.856090|1.745390|1.833088|2.104212|3.505693|17.587412|12.306795|6.574161|10.922462|6.407765|3.620728|3.359456|2.709396|2.409599|2.501721|2.984803|2.033903|4.275389|4.255487|4.425223|0.064653|0.070559|0.065576|0.082486|0.113055|0.114595|0.083164|0.081329|0.079497|0.062177|0.048520|0.047592|0.060252|0.500000| |3.292889|4.223197|4.548382|5.654941|6.802181|5.870230|4.665505|9.515988|8.904421|7.859014|6.091068|4.779361|24.858289|2.838854|2.367549|2.182113|1.902130|1.794982|1.886982|2.159501|3.607776|17.682364|12.580618|7.403271|13.869007|6.630117|3.784251|3.597354|2.863983|2.502177|2.563662|3.048305|2.105852|4.513616|4.326956|4.558390|0.081685|0.092035|0.082876|0.107190|0.144644|0.153291|0.110745|0.079493|0.078385|0.063035|0.049663|0.049052|0.061795|0.302050|0.500000| |2.457845|2.959254|2.959864|3.467328|4.402060|4.427465|3.492925|7.169726|7.285410|8.719587|6.388541|4.392605|22.831512|2.844240|2.346730|2.086140|1.826928|1.767187|1.910079|2.211419|3.548914|9.186511|26.003841|9.359306|10.932784|10.627933|4.972036|3.981709|3.124835|2.885864|3.203991|4.153682|2.352464|4.921536|4.972713|4.918210|0.065045|0.067937|0.061936|0.071730|0.090178|0.142890|0.091278|0.078038|0.084390|0.058652|0.047034|0.050393|0.065618|0.211994|0.180851|0.500000| |2.331639|2.680942|2.544696|2.780803|3.366332|3.718070|3.202004|4.853195|4.135757|5.087918|4.283337|3.091868|17.913421|2.257627|1.952237|1.752456|1.575061|1.550316|1.678282|1.896704|3.165975|4.975251|10.892858|9.419974|10.857194|26.072969|9.382291|5.750590|4.303516|4.093114|4.951129|7.709829|3.109738|6.389142|6.516938|6.213906|0.063079|0.065882|0.058044|0.062467|0.071038|0.122020|0.089527|0.060946|0.066759|0.048652|0.040783|0.045105|0.056577|0.123436|0.123071|0.244850|0.500000| |2.441223|2.651744|2.499410|2.563572|2.815689|3.042112|2.937190|3.714090|3.019456|3.595549|3.108776|2.321754|14.097776|1.753823|1.563620|1.457354|1.330947|1.296232|1.365776|1.503020|2.689559|3.866034|6.265419|6.862004|15.180979|9.517954|8.904775|17.837642|8.935921|5.639047|4.952558|5.644786|4.109980|8.237285|7.575035|8.960636|0.064260|0.073468|0.060990|0.063421|0.065922|0.088142|0.082620|0.048216|0.049753|0.041075|0.035152|0.036652|0.043536|0.102968|0.113420|0.112097|0.143169|0.500000| 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|1.741305|1.842429|1.717376|1.761282|1.959247|2.154304|2.074268|2.672089|2.098135|2.700635|2.462937|1.802397|11.473816|1.497076|1.367110|1.259402|1.171235|1.170193|1.252467|1.361111|2.455971|2.340752|3.840845|3.280843|5.387780|5.755282|5.638830|4.945225|5.658822|8.905988|17.742257|8.967176|7.025783|13.007652|17.250781|10.966142|0.048393|0.050301|0.044135|0.043991|0.045758|0.065659|0.060838|0.040453|0.043617|0.034731|0.030774|0.034360|0.040177|0.062371|0.063352|0.079605|0.117319|0.107551|0.124260|0.500000| 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