Version2.1 2021-01-15T15:33:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 13-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCn1c2ccc(cc2oc1=O)S(=O)(=O)N3CCC(CC3)CC(=O)Nc4ccc(c(c4)Cl)F C65085995 RHF 6-31G(d) (6D,7F) CCn1c2ccc(cc2oc1=O)S(=O)(=O)N3CCC(CC3)CC(=O)Nc4ccc(c(c4)Cl)F C01[X(C22H23Cl1F1N3O5S1)] 162 C1 549 CCn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CCC(CC1)CC(=O)Nc1ccc(c(c1)Cl)F CCn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CCC(CC1)CC(=O)Nc1ccc(c(c1)Cl)F CCN1C(=O)Oc2cc(ccc12)[S](=O)(=O)N3CCC(CC3)CC(=O)Nc4ccc(F)c(Cl)c4 InChIKey=KYLQEHRYMLOKGA-UHFFFAOYSA-N InChI=1S/C22H23ClFN3O5S/c1-2-27-19-6-4-16(13-20(19)32-22(27)29)33(30,31)26-9-7-14(8-10-26)11-21(28)25-15-3-5-18(24)17(23)12-15/h3-6,12-14H,2,7-11H2,1H3,(H,25,28) InChI=1/C22H23ClFN3O5S/c1-2-27-19-6-4-16(13-20(19)32-22(27)29)33(30,31)26-9-7-14(8-10-26)11-21(28)25-15-3-5-18(24)17(23)12-15/h3-6,12-14H,2,7-11H2,1H3,(H,25,28)/f/h25H CCn1c2ccc(cc2oc1=O)S(=O)(=O)N3CCC(CC3)CC(=O)Nc4ccc(c(c4)Cl)F C01[X(C22H23Cl1F1N3O5S1)] 162 C01 549 CCn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CCC(CC1)CC(=O)Nc1ccc(c(c1)Cl)F CCN1C(=O)O[C]2[C]1[CH][CH][C]([CH]2)S(=O)(=O)N1CC[C@H](CC1)CC(=O)N[C]1[CH][CH][C]([C]([CH]1)Cl)F CCN1[C]2[CH][CH][C]([CH][C]2OC1=O)[S](=O)(=O)N3CCC(CC3)CC(=O)N[C]4[CH][CH][C](F)[C](Cl)[CH]4 InChIKey=KYLQEHRYMLOKGA-UHFFFAOYSA-N InChI=1S/C22H23ClFN3O5S/c1-2-27-19-6-4-16(13-20(19)32-22(27)29)33(30,31)26-9-7-14(8-10-26)11-21(28)25-15-3-5-18(24)17(23)12-15/h3-6,12-14H,2,7-11H2,1H3,(H,25,28) InChI=1/C22H23ClFN3O5S/c1-2-27-19-6-4-16(13-20(19)32-22(27)29)33(30,31)26-9-7-14(8-10-26)11-21(28)25-15-3-5-18(24)17(23)12-15/h3-6,12-14H,2,7-11H2,1H3,(H,25,28)/f/h25H 3575.7559890406 -2340.5656417 1-A 30688.8459 129 420 549 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83300 -92.20805 -26.32334 -20.65401 -20.55768 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 10749.3012 50348.2057 55655.6116 0.99988 -0.01131 0.01044 0.01154 0.99969 -0.02197 -0.01019 0.02209 0.99970 1 0.00806 0.00172 0.00156 0.16789 0.03585 0.03243 10.81 13.27 23.44 35.36 40.31 61.90 76.42 82.40 97.72 127.91 136.14 180.86 206.75 220.25 234.29 238.97 276.64 290.37 304.86 328.45 346.07 371.21 375.49 413.11 442.07 454.34 467.40 472.42 508.38 528.24 540.96 571.49 601.98 610.19 639.54 664.59 683.89 694.84 719.04 730.49 756.84 775.13 794.43 814.18 834.04 855.20 903.20 920.57 936.05 965.92 972.68 1016.93 1065.85 1094.73 1123.63 1125.38 1131.24 1139.55 1155.40 1182.00 1232.21 1243.89 1252.41 1274.56 1297.76 1333.15 1346.79 1420.11 1440.29 1447.93 1449.90 1465.21 1475.04 1491.99 1507.23 1516.52 1533.78 1550.88 1567.43 1572.25 1573.21 1654.70 1666.87 1686.61 1714.52 1724.08 1738.34 1746.64 1754.72 1774.61 1782.41 1797.59 1821.33 1832.31 1838.95 1867.78 1884.77 1917.10 1921.39 1941.88 1965.69 2014.23 2015.10 2028.29 2045.06 2054.64 2063.49 2065.81 2083.69 2118.41 2138.56 2186.05 2191.23 2192.79 2206.07 2219.21 2228.32 2239.66 2257.67 2262.78 2266.60 2301.04 2320.56 2339.73 2350.92 2355.58 2359.07 2372.42 2377.40 2398.52 2403.28 2424.55 2475.79 2591.95 2596.51 2617.89 2623.37 2828.93 2944.16 4588.04 4595.19 4601.25 4610.21 4624.35 4628.27 4640.60 4651.90 4676.87 4678.75 4712.11 4716.48 4736.04 4741.15 4786.54 4817.71 4837.17 4889.51 4897.58 4925.75 4927.83 5000.24 5580.04 0.470008 0.498220 0.499164 0.404599 -2340.095634 -2340.067422 -2340.066478 -2340.161042 3.171692D-04 MUNgauss RevisionA2.0 retrievium 15-Jan-2021 DUDE CCn1c2ccc(cc2oc1=O)S(=O)(=O)N3CCC(CC3)CC(=O)Nc4ccc(c(c4)Cl)F C65085995 RHF 6-31G(d) (6D,10F) C1 495.103099 |X|Y|Z| 156.905491 66.601178 40.420158 75.030762 25 6 7 8 16 20 3 1 1 |36.858105| |12.497544|36.858105| |7.677496|13.094526|53.358707| 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|1.487144|1.658948|2.481635|1.961227|1.952425|2.089968|2.260192|2.266772|2.101544|3.573546|1.845830|3.082722|16.815631|3.858421|3.950097|4.028844|3.053463|3.862690|5.091381|4.535889|3.350331|7.877709|13.969080|14.976719|53.358707| |1.389654|1.544626|2.274819|1.776580|1.775565|1.876256|1.987959|1.984162|1.871624|3.202326|1.682747|2.834866|14.613028|3.361466|3.497064|3.375741|2.522911|3.025827|3.792231|3.565475|2.805807|5.023912|7.613586|11.603882|18.410513|36.858105| |1.327673|1.473639|2.158710|1.662240|1.642824|1.712605|1.809915|1.832247|1.751376|3.045211|1.611327|2.745952|13.113710|3.056810|3.121762|2.968468|2.213549|2.621129|3.111205|2.962515|2.404414|3.998703|5.145992|7.906974|10.848668|13.688295|36.858105| |1.242067|1.371709|1.985884|1.517570|1.504970|1.557097|1.625409|1.638424|1.580963|2.756666|1.475752|2.530085|11.717302|2.738200|2.820849|2.596352|1.924543|2.216886|2.578445|2.497872|2.096589|3.133546|3.888744|6.416007|7.067486|7.906153|13.807560|36.858105| |1.212592|1.334538|1.919473|1.471515|1.475151|1.529547|1.581315|1.573834|1.517873|2.624599|1.411919|2.412837|11.449698|2.659705|2.795010|2.518592|1.859402|2.106600|2.470012|2.414846|2.057215|2.907033|3.676489|6.453332|6.205266|6.872375|7.995496|13.831864|36.858105| |1.258277|1.385456|1.997893|1.547458|1.567292|1.640753|1.693729|1.664933|1.592387|2.720458|1.457921|2.470518|12.389584|2.849296|3.050448|2.748850|2.028358|2.296100|2.766410|2.704359|2.288137|3.230664|4.313990|8.025423|6.984339|7.947782|6.921936|7.974168|13.821511|36.858105| |1.347791|1.490970|2.174523|1.702189|1.725523|1.826717|1.906534|1.870080|1.767320|2.996893|1.588323|2.670300|14.085222|3.215257|3.444303|3.204630|2.377111|2.755998|3.461024|3.327758|2.708735|4.206346|6.275464|11.770647|10.519981|13.712152|7.939159|6.859385|7.934563|13.751793|36.858105| |1.200449|1.312130|1.873480|1.451786|1.487497|1.556973|1.585721|1.539113|1.475718|2.506419|1.353405|2.291904|11.634789|2.669999|2.917971|2.532033|1.858911|2.044685|2.428369|2.405845|2.112405|2.688194|3.422602|6.732237|5.020624|4.772562|4.247804|4.784728|7.064282|10.995276|7.054361|448.794386| |1.137721|1.245710|1.776643|1.353300|1.357640|1.398988|1.435834|1.428317|1.386846|2.406745|1.304740|2.241254|10.351904|2.415737|2.541160|2.240976|1.649939|1.838789|2.113071|2.081513|1.815204|2.419179|2.935556|5.221283|4.712782|4.651341|5.310464|8.170513|14.392176|8.123207|5.277147|52.173426|97.533100| |17.557896|8.854808|7.608319|4.436778|4.130101|3.199139|2.799775|2.882418|3.507672|6.254628|4.443321|7.637197|15.960809|3.758200|3.872361|2.768551|1.774062|1.666064|1.649637|1.864972|2.014959|1.533088|1.464189|2.573575|1.911290|1.322976|1.268014|1.193942|1.169664|1.211516|1.289370|9.328894|2.481503|0.500000| |17.561873|8.778779|9.398834|6.013654|5.745482|4.209374|3.554781|3.599383|4.440440|7.401423|5.030705|7.823243|19.457951|4.569300|4.704253|3.240557|2.040332|1.872606|1.830667|2.082262|2.314647|1.668704|1.573617|2.770559|2.026741|1.387444|1.317319|1.230619|1.205525|1.257523|1.350821|9.667379|2.541748|0.301144|0.500000| |17.578471|8.829959|9.403429|5.114719|4.304277|3.369086|3.077082|3.328183|4.215373|7.941993|5.932005|10.313108|17.224663|4.153861|4.050201|2.960948|1.900579|1.779216|1.728029|1.939377|2.095597|1.602935|1.506344|2.621918|1.964091|1.345984|1.291998|1.207774|1.174081|1.213216|1.298877|9.258480|2.479844|0.301070|0.300807|0.500000| |8.799162|17.587762|12.585761|6.983666|6.356093|4.355836|3.638657|3.724727|4.778227|8.032703|5.824948|8.887339|19.493581|4.373046|4.683053|3.444310|2.126983|2.005872|2.024934|2.381698|2.581209|1.865501|1.784709|3.135454|2.315316|1.590779|1.509805|1.408662|1.378799|1.438483|1.547014|10.994890|2.896351|0.212515|0.209006|0.172925|0.500000| |8.835394|17.645099|12.676213|5.710393|4.567058|3.458924|3.146204|3.444836|4.529374|8.788681|7.415445|13.224791|17.319117|4.022518|4.051271|3.123413|1.975604|1.896475|1.891391|2.177173|2.292064|1.776636|1.688984|2.925824|2.223144|1.528514|1.471051|1.373462|1.331092|1.372206|1.469646|10.396423|2.802788|0.211764|0.172818|0.212741|0.302934|0.500000| |5.415672|6.180511|8.951096|8.872658|17.750558|8.851339|5.621306|4.866566|5.617598|7.722357|4.566613|6.523750|27.771513|5.848412|6.967632|4.510596|2.650494|2.374269|2.380623|2.862715|3.371943|2.093822|1.978482|3.534257|2.486115|1.683221|1.561860|1.443970|1.424732|1.513512|1.651616|11.646377|2.968781|0.128182|0.178724|0.121933|0.203779|0.129538|0.500000| |3.305998|3.569435|5.587616|5.698971|8.884358|17.765445|8.982794|5.613190|5.014439|6.583989|3.427236|5.034841|47.767155|8.583017|13.925302|6.651563|3.636141|3.014964|2.987804|3.642414|4.904305|2.472670|2.291662|4.161957|2.774887|1.843376|1.672195|1.528156|1.514756|1.636468|1.818247|12.611201|3.124725|0.081450|0.104609|0.082828|0.106373|0.084025|0.213322|0.500000| |2.952402|3.304888|5.982202|5.610816|4.867843|5.586489|8.780501|17.767334|8.934842|12.207621|4.699242|6.756376|46.928160|11.822440|7.994399|8.443086|4.869818|4.260096|3.636638|4.134678|4.691565|3.087588|2.592669|4.348647|3.197593|2.031167|1.880682|1.669340|1.590968|1.676872|1.891912|12.338304|3.237753|0.070542|0.085209|0.081793|0.087189|0.083944|0.106118|0.123574|0.500000| |1.949227|2.089189|3.335025|2.892099|2.936005|3.584347|4.666366|4.453396|3.390747|5.260566|2.476210|3.905131|49.557962|14.435725|9.158612|12.451837|17.685477|8.844858|5.493799|4.911011|5.655764|4.083127|3.185274|5.428691|3.668954|2.262538|2.025610|1.775661|1.708367|1.840624|2.124642|13.581301|3.439361|0.049084|0.056791|0.053346|0.057624|0.054210|0.071191|0.095560|0.143785|0.500000| |1.826928|1.962106|3.057708|2.644790|2.793155|3.445829|4.161696|3.682217|2.939828|4.530771|2.210184|3.501910|44.917923|10.380988|10.109989|12.276509|17.497654|8.830700|6.756654|5.730439|6.987603|4.506402|3.634086|6.526363|3.985708|2.460091|2.141508|1.879145|1.838577|2.025170|2.367270|15.120768|3.682959|0.046579|0.053372|0.049278|0.055236|0.050869|0.069403|0.096923|0.108994|0.301707|0.500000| |1.895664|2.096764|3.356632|2.821106|2.749751|3.160237|3.951176|4.141610|3.350180|5.455745|2.560802|4.095649|32.702943|7.953112|6.501553|9.562947|8.911339|17.519465|8.816753|6.819635|5.733910|6.964093|4.527801|6.987808|5.155677|2.963295|2.629761|2.214029|2.071764|2.219871|2.640028|15.702457|4.075514|0.047982|0.053814|0.051874|0.057946|0.055670|0.067017|0.081963|0.135281|0.217437|0.173970|0.500000| |1.659201|1.800233|2.804492|2.333840|2.341198|2.701427|3.228236|3.192359|2.655610|4.328996|2.102186|3.406173|28.478548|7.096021|6.130572|7.685007|8.927799|17.528409|8.798519|5.519390|4.910090|6.873077|4.611146|7.418358|5.055727|2.940914|2.568178|2.179986|2.069406|2.246225|2.679362|16.079447|4.075615|0.042485|0.047413|0.045325|0.050105|0.047762|0.058451|0.072875|0.099389|0.213068|0.216175|0.302192|0.500000| |1.686161|1.852448|2.839740|2.381760|2.476460|2.881609|3.267460|3.039610|2.591991|4.128151|2.061184|3.318209|28.209846|6.188128|6.659880|7.870809|6.833149|8.894668|17.549643|8.920038|6.858864|8.956660|7.050538|13.189705|6.423857|3.679917|2.975961|2.511864|2.460742|2.810364|3.515734|20.264236|4.756501|0.043540|0.048278|0.045193|0.052844|0.048945|0.062847|0.080286|0.088078|0.139984|0.200715|0.173896|0.215226|0.500000| |2.155969|2.487363|3.986250|3.409066|3.391010|3.857798|4.552209|4.546531|3.867448|6.062741|2.926899|4.584127|32.764652|6.762714|6.941548|9.563986|5.726747|6.832628|8.826708|17.510755|8.910764|6.908764|5.469087|8.695943|6.072604|3.500514|2.998542|2.512673|2.382806|2.607916|3.165250|18.356799|4.629365|0.054666|0.060800|0.057449|0.070924|0.065834|0.082549|0.099334|0.129987|0.128741|0.132321|0.200355|0.139509|0.174240|0.500000| |1.957870|2.225894|3.424108|2.894060|3.029304|3.458846|3.770323|3.490170|3.074401|4.820624|2.436926|3.871239|28.544835|5.803361|6.760320|7.684645|4.902744|5.524956|8.810143|17.576808|8.927281|6.781645|6.720089|12.508911|6.726642|3.975218|3.202366|2.707033|2.660600|3.050356|3.822779|21.816370|5.114723|0.050489|0.055594|0.051602|0.064857|0.058790|0.076803|0.094845|0.095908|0.108056|0.128633|0.139402|0.123421|0.216409|0.301389|0.500000| |2.048621|2.259374|3.494534|3.093552|3.446078|4.376493|4.861314|3.952431|3.260899|4.851612|2.425667|3.783541|45.194297|8.143625|12.011503|12.303486|6.977167|5.733111|6.745595|8.807313|17.531061|4.484147|4.045008|7.776138|4.345772|2.727837|2.317553|2.043096|2.035523|2.292781|2.705601|17.331546|4.057571|0.052407|0.059940|0.053835|0.065683|0.057995|0.086397|0.128777|0.106363|0.143184|0.207427|0.132257|0.128502|0.200650|0.173767|0.215791|0.500000| |2.468219|2.819970|4.499848|4.172766|4.717591|6.179734|6.863151|5.347106|4.378387|6.185268|3.056833|4.626794|49.717073|8.336305|11.624700|12.423004|5.642640|4.918567|5.505243|8.876712|17.617802|4.070931|3.671569|6.675590|4.166512|2.633365|2.289439|2.020684|1.989413|2.199266|2.561329|16.436329|3.980615|0.062192|0.072022|0.064039|0.082875|0.071451|0.113130|0.169078|0.133967|0.127231|0.142982|0.128745|0.108088|0.140455|0.217927|0.213938|0.302560|0.500000| |1.714098|1.924685|2.984551|2.413333|2.358100|2.582003|2.954327|3.051436|2.712524|4.572650|2.261145|3.708894|22.316959|5.148089|4.919006|5.822334|4.532545|6.777273|8.811922|6.890118|4.569211|17.520935|8.848134|10.590117|10.175800|4.838861|4.082361|3.159983|2.849965|3.068407|3.888714|20.266114|5.356628|0.044160|0.047865|0.046509|0.054057|0.052169|0.059365|0.068157|0.091577|0.108842|0.110764|0.204504|0.165571|0.174378|0.208941|0.169188|0.111284|0.110008|0.500000| |1.533027|1.686528|2.579258|2.087961|2.079632|2.306490|2.616966|2.623717|2.313623|3.873954|1.935066|3.189553|20.878506|4.937132|4.734377|5.331762|4.610845|7.103183|8.839559|5.479622|4.076399|17.500452|9.043215|11.591873|9.254032|4.628646|3.817480|3.024448|2.792848|3.061733|3.892722|20.573046|5.272917|0.039720|0.043167|0.041673|0.047390|0.045484|0.052934|0.062314|0.078630|0.110744|0.120507|0.179316|0.212731|0.211434|0.142087|0.138593|0.107261|0.095208|0.303596|0.500000| |1.497022|1.672141|2.515147|1.975548|1.939554|2.063676|2.253942|2.304522|2.142054|3.689263|1.894963|3.180410|16.619337|3.865141|3.839325|3.973517|3.028749|3.899044|4.850099|4.293111|3.200648|7.720974|9.471121|10.895931|26.076913|9.355585|7.668865|4.933444|4.096973|4.297208|5.752087|25.507019|7.206830|0.039167|0.041472|0.040571|0.047268|0.045947|0.050137|0.055327|0.067147|0.075471|0.079078|0.110549|0.104719|0.119620|0.123053|0.123403|0.083041|0.081549|0.237738|0.193626|0.500000| |1.343344|1.492814|2.198150|1.685337|1.648057|1.712509|1.824861|1.872467|1.792587|3.147728|1.658256|2.837960|13.155089|3.093278|3.093185|2.981024|2.231890|2.671583|3.095602|2.926368|2.371828|4.042814|4.816634|7.097749|9.993804|8.887457|17.707002|8.973253|5.681230|4.976592|5.641074|27.503038|9.629591|0.035545|0.036911|0.036485|0.042207|0.041548|0.043303|0.046076|0.053845|0.057235|0.059237|0.076002|0.072894|0.080417|0.084160|0.085594|0.062671|0.062683|0.120020|0.108625|0.234993|0.500000| |1.196682|1.318473|1.901891|1.442069|1.422078|1.461533|1.523829|1.546246|1.501975|2.641322|1.420188|2.452009|10.916777|2.569794|2.621779|2.393448|1.773200|2.027385|2.305234|2.240620|1.908082|2.760612|3.269226|5.378944|5.720350|5.621131|8.886896|17.744792|8.992198|5.677807|4.947233|31.760068|16.759227|0.032022|0.032827|0.032426|0.037478|0.036848|0.037964|0.039729|0.043817|0.045894|0.047942|0.056757|0.055557|0.062065|0.063235|0.066494|0.051475|0.051356|0.078501|0.074787|0.116316|0.214970|0.500000| 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