Version2.2 2021-02-09T11:00:46Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 16-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1OC)[C@@H]2[C@H]([C@](NC(=S)N2)(C(F)(F)F)O)C(=O)c3cccs3 C11990805 RHF 6-31G(d) (6D,7F) COc1ccc(cc1OC)[C@@H]2[C@H]([C@](NC(=S)N2)(C(F)(F)F)O)C(=O)c3cccs3 C01[X(C18H17F3N2O4S2)] 132 C1 477 COc1cc(ccc1OC)[C@H]1NC(=S)N[C@]([C@@H]1C(=O)c1cccs1)(O)C(F)(F)F COc1cc(ccc1OC)[C@H]1NC(=S)N[C@]([C@@H]1C(=O)c1cccs1)(O)C(F)(F)F COc1ccc(cc1OC)[C@H]2NC(=S)N[C@@](O)([C@@H]2C(=O)c3sccc3)C(F)(F)F InChIKey=IANOFGIXLFMBEJ-JJRVBVJISA-N InChI=1S/C18H17F3N2O4S2/c1-26-10-6-5-9(8-11(10)27-2)14-13(15(24)12-4-3-7-29-12)17(25,18(19,20)21)23-16(28)22-14/h3-8,13-14,25H,1-2H3,(H2,22,23,28)/t13-,14+,17+/m0/s1 InChI=1/C18H17F3N2O4S2/c1-26-10-6-5-9(8-11(10)27-2)14-13(15(24)12-4-3-7-29-12)17(25,18(19,20)21)23-16(28)22-14/h3-8,13-14,25H,1-2H3,(H2,22,23,28)/t13-,14+,17+/m0/s1/f/h22-23H COc1ccc(cc1OC)[C@@H]2[C@H]([C@](NC(=S)N2)(C(F)(F)F)O)C(=O)c3cccs3 C01[X(C18H17F3N2O4S2)] 132 C01 477 COc1cc(ccc1OC)[C@H]1NC(=S)N[C@]([C@@H]1C(=O)c1cccs1)(O)C(F)(F)F CO[C]1[CH][C]([CH][CH][C]1OC)[C@H]1[NH][C](S)N[C@]([C@@H]1C(=O)C1=[CH][CH]=[CH]S1)(O)C(F)(F)F CO[C]1[CH][CH][C]([CH][C]1OC)[C@H]2N[C](S)N[C@@](O)([C@@H]2C(=O)c3sccc3)C(F)(F)F InChIKey=WYQDMSOVQFCIHK-JJRVBVJISA-N InChI=1S/C18H18F3N2O4S2/c1-26-10-6-5-9(8-11(10)27-2)14-13(15(24)12-4-3-7-29-12)17(25,18(19,20)21)23-16(28)22-14/h3-8,13-14,22-23,25,28H,1-2H3/t13-,14+,17+/m0/s1 InChI=1/C18H18F3N2O4S2/c1-26-10-6-5-9(8-11(10)27-2)14-13(15(24)12-4-3-7-29-12)17(25,18(19,20)21)23-16(28)22-14/h3-8,13-14,22-23,25,28H,1-2H3/t13-,14+,17+/m0/s1 3371.4202197958 -2193.1863185 1-A 12817.9759 115 362 477 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.99794 -91.86837 -26.36711 -26.36412 -26.36344 -20.60692 -20.59209 -20.59006 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|2.185682|4.398234|2.968069|3.103958|3.863011|5.014906|4.503908|3.420022|5.305995|3.115470|7.605028|0.216726|12.407100|0.244077|7.400198|8.400198|5.479534|27.359209|8.067855|6.290693|15.380587|10.007178|12.628087|9.099077|36.858105| |2.029791|4.018492|2.679040|2.843902|3.529166|4.367337|3.835310|3.005527|4.693394|2.730256|6.609988|0.198328|8.036894|0.163465|6.156310|8.492712|5.967121|30.890512|8.357073|5.309111|13.954939|9.151809|10.073800|7.747778|15.971428|73.516695| |2.038862|4.128047|2.713577|2.724304|3.204474|4.052914|4.029213|3.190648|5.199463|3.195943|5.182948|0.153781|7.305339|0.198370|5.187666|5.842242|3.849256|21.086510|5.609131|5.161193|12.914351|8.562643|11.957761|7.251236|12.855769|14.578327|36.858105| |1.797170|3.593766|2.307614|2.305981|2.647618|3.215127|3.226753|2.667559|4.465898|2.771749|3.955470|0.120154|4.919305|0.131585|3.935803|4.789979|3.241876|18.844385|4.612074|4.069349|10.750010|7.224197|9.278484|5.696707|7.625706|11.966967|14.060117|36.858105| |1.704469|3.409998|2.147769|2.103513|2.344946|2.792634|2.905938|2.487999|4.299131|2.727701|3.223017|0.096383|3.875304|0.110339|3.228372|3.896651|2.648614|15.810931|3.771470|3.411415|8.631817|6.286023|8.210075|4.934605|5.099853|8.000266|8.205275|13.362748|36.858105| |1.825605|3.691161|2.320871|2.235429|2.461939|2.947154|3.161525|2.728942|4.781546|3.087799|3.278661|0.096022|4.006499|0.121839|3.308505|3.840636|2.587091|15.255323|3.726520|3.499832|8.381694|6.420127|8.929590|5.219143|4.839618|7.138153|7.714350|8.268763|14.115576|36.858105| |2.144378|4.408885|2.858899|2.761917|3.114068|3.887055|4.189397|3.444416|5.824569|3.703615|4.363577|0.123945|5.848760|0.197399|4.446175|4.786695|3.154210|17.708865|4.638819|4.557946|10.233870|7.876498|12.201378|6.962861|6.639712|8.588110|10.953460|7.449580|7.454297|11.107716|388.023441| |17.648448|17.022564|5.896880|4.912853|3.615450|3.180936|3.416892|4.408712|7.771562|3.344502|2.536794|0.066839|2.292399|0.067698|2.186075|2.774544|2.112172|13.543721|3.199985|1.930965|3.915165|4.163961|4.443606|4.409791|1.979735|3.278160|1.875390|1.671761|1.602972|1.719567|14.139615|0.500000| |17.555191|16.442398|7.059428|6.740653|4.577522|3.741135|3.799102|4.750858|7.514878|3.237946|2.906408|0.073863|2.628558|0.077664|2.573587|3.242580|2.452769|15.525254|3.692674|2.235637|4.431806|4.866995|5.116347|5.413719|2.195602|3.612546|2.039085|1.789301|1.694230|1.818151|15.282673|0.299919|0.500000| |17.555316|16.442075|7.057840|6.742034|4.577512|3.740813|3.802086|4.752942|7.523319|3.240951|2.909213|0.075847|2.518761|0.072652|2.409322|3.121624|2.443307|15.751399|3.760621|2.068303|4.185569|4.461223|4.648247|4.870024|2.145568|3.592699|1.978032|1.753452|1.650257|1.746597|14.484710|0.299925|0.298907|0.500000| |7.506036|12.561667|8.955821|17.763551|8.936670|5.669558|4.980382|5.635261|7.596621|3.330718|4.071571|0.098990|3.392762|0.096520|3.326749|4.289754|3.398132|20.991068|5.329594|2.700211|5.292888|5.814274|5.934257|7.117336|2.712357|4.499691|2.395766|2.063595|1.893380|1.998860|17.188212|0.146513|0.225512|0.225664|0.500000| |3.922784|7.455471|5.649440|8.923126|17.756396|8.953136|5.652101|4.945191|6.520805|3.138941|6.852549|0.145777|5.050219|0.130858|5.115098|6.940942|5.996010|33.033081|10.145212|3.669269|7.054312|7.724288|7.525319|10.882522|3.729299|6.259580|3.026483|2.533666|2.224666|2.299903|20.325815|0.089202|0.113487|0.113445|0.217569|0.500000| |3.333251|7.606165|5.635761|4.977891|5.676836|8.892410|17.733037|8.984146|12.644903|7.561674|7.148535|0.216031|6.060214|0.196183|4.250248|4.884632|3.688385|20.278062|6.417247|3.451206|7.102768|6.476550|8.024052|7.539167|5.039144|7.412417|4.741967|3.739194|3.372902|3.712725|35.737052|0.082158|0.088200|0.088340|0.108013|0.124354|0.500000| |3.238872|7.516625|4.745462|3.799094|3.748629|4.567191|6.731552|7.038285|16.441839|17.551942|3.886728|0.118443|3.502552|0.108011|2.802882|3.399634|2.578268|15.381582|4.199962|2.458122|5.214980|4.834311|5.791725|5.045429|3.257890|5.148280|3.325749|2.918167|2.837873|3.135278|26.211725|0.084318|0.081726|0.085047|0.088193|0.086780|0.227311|0.500000| |3.238245|7.518151|4.750829|3.801865|3.753478|4.579187|6.748542|7.057322|16.441573|17.552843|3.889424|0.111595|3.827538|0.127390|3.076707|3.562281|2.592575|15.184016|4.112166|2.758612|5.725147|5.369718|6.795748|5.666078|3.450541|5.217895|3.654651|3.100943|3.088847|3.628556|32.231645|0.084285|0.084949|0.081788|0.088214|0.086882|0.226907|0.298891|0.500000| |3.345801|7.778168|4.410076|3.418801|3.189925|3.612309|4.914731|5.894294|17.027984|17.648462|3.063606|0.088527|2.901434|0.090998|2.448118|2.953021|2.193131|13.327353|3.441813|2.214281|4.654710|4.444547|5.333196|4.534276|2.675235|4.234707|2.779574|2.476999|2.489212|2.814062|22.958411|0.090837|0.084319|0.084378|0.082094|0.075164|0.147269|0.300013|0.299895|0.500000| |2.100047|3.953028|2.610774|2.998742|3.763686|3.910395|3.140785|2.657746|4.047335|2.195185|4.964263|0.115323|5.715277|0.127120|9.018652|26.020862|9.571212|50.310756|8.205938|7.528851|15.425071|17.476787|11.244996|11.633595|4.995855|9.243462|3.748102|3.203428|2.652444|2.595362|22.243042|0.052311|0.060922|0.058394|0.078351|0.118419|0.084168|0.061459|0.064498|0.054367|0.500000| |2.695681|5.232241|3.668078|4.388545|6.220345|6.736405|4.746088|3.769054|5.403106|2.852352|9.074018|0.225885|5.643965|0.126493|5.100275|8.213894|9.716194|50.361759|26.029337|3.679854|7.810798|7.380434|7.152688|8.197388|4.803188|9.155260|3.570520|3.052212|2.538392|2.491489|21.362450|0.065372|0.074256|0.078343|0.108395|0.194645|0.121156|0.084180|0.079272|0.068465|0.134328|0.500000| |2.714494|5.116690|3.455064|4.108144|5.134687|4.935479|3.894173|3.387840|4.989887|2.593339|5.178970|0.111822|5.995145|0.157912|9.844347|10.572222|5.857546|30.630964|7.101751|7.274723|11.235779|17.326323|13.631118|35.655157|4.260970|6.794581|3.478912|2.842688|2.489790|2.603831|23.653946|0.066137|0.081968|0.073303|0.106829|0.159150|0.098157|0.069691|0.077090|0.063659|0.194109|0.117490|0.500000| |1.702006|3.368384|2.155806|2.181254|2.514151|3.001950|2.941436|2.450167|4.079974|2.494406|3.751760|0.115032|4.452014|0.113553|3.705033|4.766630|3.287267|19.582986|4.592968|3.792958|10.351621|6.914765|8.231396|5.312580|6.900454|12.937861|8.948588|17.767497|8.589001|5.738366|37.727873|0.043988|0.047027|0.046544|0.054705|0.067900|0.092605|0.073575|0.075686|0.062348|0.089782|0.085602|0.074914|0.500000| |1.562620|3.099550|1.927890|1.887863|2.081191|2.430098|2.522651|2.204986|3.849188|2.433928|2.763421|0.082581|3.207014|0.090254|2.763497|3.425785|2.355678|14.438192|3.324053|2.926630|7.424360|5.565696|6.946739|4.286573|4.072075|6.750828|5.716064|8.611495|17.757819|8.898764|37.716765|0.041082|0.043073|0.042160|0.047661|0.055215|0.080048|0.070505|0.075204|0.062771|0.065776|0.063091|0.061046|0.200831|0.500000| |1.760079|3.549353|2.193950|2.088946|2.253689|2.645171|2.877418|2.563905|4.599796|2.995858|2.844372|0.082495|3.369671|0.103530|2.874802|3.366681|2.282453|13.692684|3.278273|3.048810|7.150837|5.768832|7.865786|4.680903|3.839941|5.831006|5.420690|5.701953|8.759238|17.783646|55.644003|0.046469|0.048665|0.046531|0.052246|0.058382|0.092541|0.083195|0.097946|0.077703|0.063873|0.061543|0.065652|0.122587|0.203596|0.500000| 2190.781541 -11922.923380 4393.980008 -226.444982 -5564.606813 3371.420462 -2193.186351 2.001098 4062000000000022 44A771DAFB5D2D02 442A185375465143 418369C800000000 B7A16C2614EA0800 42E8A78D004DBA00