Version2.1 2020-12-27T13:59:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 19-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)C(=O)OCC(=O)Nc2c(ccs2)C(=O)N)OCC(=O)Nc3ccccc3F C28624370 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)C(=O)OCC(=O)Nc2c(ccs2)C(=O)N)OCC(=O)Nc3ccccc3F C01[X(C22H18F1N3O6S1)] 147 C1 535 O=C(Nc1ccccc1F)COc1ccccc1C(=O)OCC(=O)Nc1sccc1C(=O)N O=C(Nc1ccccc1F)COc1ccccc1C(=O)OCC(=O)Nc1sccc1C(=O)N NC(=O)c1ccsc1NC(=O)COC(=O)c2ccccc2OCC(=O)Nc3ccccc3F InChIKey=HCVHVBDVCMHEKD-UHFFFAOYSA-N InChI=1S/C22H18FN3O6S/c23-15-6-2-3-7-16(15)25-18(27)11-31-17-8-4-1-5-13(17)22(30)32-12-19(28)26-21-14(20(24)29)9-10-33-21/h1-10H,11-12H2,(H2,24,29)(H,25,27)(H,26,28) InChI=1/C22H18FN3O6S/c23-15-6-2-3-7-16(15)25-18(27)11-31-17-8-4-1-5-13(17)22(30)32-12-19(28)26-21-14(20(24)29)9-10-33-21/h1-10H,11-12H2,(H2,24,29)(H,25,27)(H,26,28)/f/h25-26H,24H2 c1ccc(c(c1)C(=O)OCC(=O)Nc2c(ccs2)C(=O)N)OCC(=O)Nc3ccccc3F C01[X(C22H18F1N3O6S1)] 147 C01 535 O=C(Nc1ccccc1F)COc1ccccc1C(=O)OCC(=O)Nc1sccc1C(=O)N O=C(N[C]1SC=[CH][C]1C(=O)N)COC(=O)[C]1[CH][CH][CH][CH][C]1OCC(=O)N[C]1[CH][CH][CH][CH][C]1F NC(=O)[C]1C=CS[C]1NC(=O)COC(=O)[C]2[CH][CH][CH][CH][C]2OCC(=O)N[C]3[CH][CH][CH][CH][C]3F InChIKey=HCVHVBDVCMHEKD-UHFFFAOYSA-N InChI=1S/C22H18FN3O6S/c23-15-6-2-3-7-16(15)25-18(27)11-31-17-8-4-1-5-13(17)22(30)32-12-19(28)26-21-14(20(24)29)9-10-33-21/h1-10H,11-12H2,(H2,24,29)(H,25,27)(H,26,28) InChI=1/C22H18FN3O6S/c23-15-6-2-3-7-16(15)25-18(27)11-31-17-8-4-1-5-13(17)22(30)32-12-19(28)26-21-14(20(24)29)9-10-33-21/h1-10H,11-12H2,(H2,24,29)(H,25,27)(H,26,28)/f/h25-26H,24H2 3432.4038040185 -1953.113665 1-A 19250.0983 122 413 535 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98343 -26.30377 -20.62062 -20.60701 -20.55671 -20.55492 -20.53825 -20.52560 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|1.651954|1.538779|1.583457|1.773446|1.958907|1.870478|2.293167|4.304946|4.380909|2.991544|3.377708|5.292220|6.056591|5.178586|7.885125|6.450153|4.464209|27.246478|14.086090|15.203102|53.358707| |4.613890|5.226917|7.955885|14.172057|8.119495|5.270659|6.821214|12.402040|8.437348|3.822514|3.349731|5.989139|3.849997|2.454360|2.139534|1.929017|1.985770|16.817355|2.055013|3.933184|2.455363|73.516695| |3.782347|4.487066|6.623062|7.968384|5.278763|3.993507|4.650084|8.856281|6.308848|3.040426|2.781341|5.010947|3.313476|2.176018|1.933480|1.772774|1.826631|15.126496|1.859917|3.518510|2.255975|24.202593|36.858105| |2.984010|3.334281|4.367173|5.221913|4.122940|3.220334|4.086285|8.441725|5.717978|2.915095|2.698945|4.758202|3.315786|2.193114|1.976289|1.809581|1.844502|15.028659|1.920075|3.640063|2.338097|14.090565|12.520518|36.858105| |2.591949|2.912544|3.678099|4.072470|3.312653|2.720611|3.251899|6.526852|4.754263|2.468681|2.322137|4.107673|2.908378|1.958909|1.792456|1.661393|1.691116|13.526819|1.748073|3.287874|2.157256|9.691001|8.150766|15.865664|73.516695| |2.894667|3.084074|3.879363|4.924229|4.260671|3.260762|4.665570|10.595812|6.448627|3.389593|3.112779|5.347982|3.848701|2.505042|2.247445|2.024075|2.043324|16.746483|2.196180|4.212342|2.641991|12.938804|7.833035|14.148306|14.896341|53.358707| |2.411956|2.518945|3.017864|3.642295|3.348496|2.697624|3.774414|8.471080|5.572564|3.096202|2.901456|4.892858|3.747881|2.478464|2.278193|2.053137|2.040974|16.306807|2.262719|4.343500|2.747632|8.474494|5.030977|7.757822|11.700278|18.443025|36.858105| |2.120119|2.232089|2.628932|3.023228|2.766072|2.311418|3.005704|6.417596|4.569513|2.549625|2.453802|4.203428|3.225786|2.197319|2.058030|1.894599|1.886651|14.731581|2.041849|3.851455|2.528864|6.697955|4.212102|6.290798|11.611267|10.472853|13.709883|36.858105| |1.860880|1.932685|2.219011|2.513264|2.365082|2.024382|2.593914|5.441613|4.078580|2.333723|2.269527|3.851543|3.066003|2.119161|2.030140|1.877961|1.845644|14.076082|2.043649|3.841642|2.567969|5.340953|3.233247|4.330117|7.993753|6.960045|7.915187|13.736334|36.858105| |1.808346|1.847839|2.095695|2.396141|2.316446|1.990938|2.608621|5.493076|4.189826|2.463651|2.385900|3.963936|3.295443|2.268054|2.202755|2.010561|1.940432|14.667701|2.265558|4.309779|2.849769|5.017648|2.901086|3.694732|6.468572|6.173929|6.812062|7.905148|13.774710|36.858105| |1.977613|1.998875|2.274738|2.668054|2.624916|2.220155|3.062637|6.619446|4.919695|2.945698|2.791464|4.525756|3.860907|2.583331|2.482101|2.205300|2.111048|16.227672|2.583131|5.043624|3.179224|5.639798|3.127123|3.928654|6.475116|7.052844|7.856026|6.857333|7.965184|13.747402|36.858105| |2.294084|2.332785|2.719894|3.299511|3.202898|2.611513|3.804999|8.633461|5.846148|3.410252|3.149011|5.115837|4.184540|2.722769|2.528823|2.228807|2.169478|17.221317|2.575016|5.056288|3.101659|7.310519|3.985990|5.230720|8.027521|10.843887|13.724981|8.017799|6.976444|8.017143|13.872089|36.858105| |2.526075|2.518459|2.924745|3.668437|3.708318|2.961490|4.704516|11.033362|7.268944|4.331336|3.770490|5.900653|4.927084|3.054689|2.779646|2.381076|2.305602|18.717557|2.855058|5.783097|3.354905|8.046995|4.020880|4.808292|7.042163|9.698158|8.153163|5.306679|4.686066|5.304000|8.167052|14.273492|97.533100| |17.738084|8.901036|5.631134|4.935005|5.627028|8.917930|4.120986|5.985143|7.119500|3.145132|2.982974|5.904960|3.350630|2.225032|1.920763|1.789642|1.909118|16.406114|1.786480|3.304331|2.161790|6.509457|3.128316|2.557778|4.032374|3.393889|2.129719|1.898637|1.689334|1.648699|1.791782|2.044495|5.032519|0.500000| |8.922210|17.716807|8.958611|5.657555|4.950654|5.665433|3.571408|5.549922|5.671933|2.592921|2.437114|4.673648|2.830924|1.897930|1.673382|1.568980|1.657546|13.855430|1.577629|2.923805|1.931506|7.500654|3.886472|2.972801|4.762717|3.694752|2.263048|2.045840|1.786762|1.701957|1.819143|2.092545|5.008328|0.214336|0.500000| |5.641712|8.928253|17.753543|8.908452|5.626245|4.960301|4.097682|6.739691|5.969973|2.747343|2.526849|4.707987|2.957885|1.960325|1.735192|1.610388|1.681010|13.984497|1.653719|3.097327|2.018379|12.741380|7.272158|4.607937|7.141079|5.238398|3.001778|2.670215|2.239643|2.083915|2.227721|2.648168|6.246536|0.124094|0.216676|0.500000| |8.925918|5.668334|4.961036|5.649664|8.967077|17.765539|7.147159|8.944321|13.962462|5.246211|4.782508|9.687953|4.864032|3.046711|2.511372|2.258229|2.402034|21.803944|2.311328|4.344895|2.707665|7.580597|3.346449|2.834346|4.314593|4.001624|2.508230|2.159798|1.922707|1.915927|2.145164|2.485448|6.394576|0.214782|0.124356|0.107713|0.500000| |3.128503|2.829809|3.046926|3.859947|4.784469|4.032243|7.493995|14.102434|16.498697|17.635007|8.846744|10.785666|9.864393|4.796768|3.902010|3.079672|2.988795|26.555309|3.905842|8.378830|4.201716|7.034296|3.167418|3.143257|4.699493|5.167658|3.541439|2.842598|2.608662|2.807210|3.474578|4.081397|12.468418|0.077916|0.067814|0.074996|0.118811|0.500000| |3.229726|2.789583|2.847203|3.430548|4.402486|4.174158|5.973600|9.339615|17.000247|17.613147|8.924437|11.249300|9.453282|4.706189|3.805731|3.035558|2.973558|26.630357|3.760613|7.853395|4.091453|5.829225|2.667521|2.551940|3.915463|3.949501|2.692065|2.263859|2.102543|2.229595|2.634962|2.967563|8.298139|0.083187|0.067401|0.069370|0.133944|0.300008|0.500000| |2.439686|2.206551|2.295248|2.712822|3.202522|2.959867|4.202607|7.920296|8.698125|7.528169|9.237939|10.775431|25.860565|9.535500|7.446645|4.815420|4.303623|37.546602|7.583503|17.652504|6.744462|4.860956|2.362489|2.396070|3.749876|3.819944|2.785133|2.388770|2.298403|2.518744|3.000322|3.201868|8.641098|0.063434|0.054611|0.057804|0.089769|0.217129|0.196414|0.500000| |1.677397|1.557026|1.584869|1.753785|1.936694|1.880285|2.217052|4.139650|4.146239|2.715593|3.295854|5.604207|5.626402|5.704370|8.543323|17.750608|8.991265|37.696674|6.483548|8.190599|9.343702|3.122496|1.630448|1.673059|2.756200|2.532584|1.905219|1.779892|1.784745|1.916750|2.078217|2.067736|4.909136|0.045164|0.040067|0.041172|0.055691|0.074682|0.073502|0.110688|0.500000| |1.860567|1.712302|1.719623|1.884166|2.093080|2.072165|2.343100|4.312527|4.315340|2.710817|3.438603|6.425587|5.349512|5.424982|5.673786|8.796501|17.793040|55.346442|4.034544|5.924086|5.086767|3.285721|1.719171|1.732307|2.847593|2.580153|1.891609|1.770844|1.735035|1.806942|1.936985|1.984279|4.680559|0.050479|0.044117|0.044400|0.061686|0.071899|0.071757|0.096449|0.205568|0.500000| |1.584580|1.475678|1.509636|1.676377|1.846322|1.779922|2.130657|3.971534|4.050785|2.709278|3.096711|4.996870|5.391267|4.801676|7.280618|7.188378|4.797862|27.201591|9.247796|10.863976|26.140137|3.012902|1.566304|1.616407|2.664660|2.461776|1.872253|1.739465|1.764650|1.936253|2.127446|2.081044|5.005395|0.042565|0.037973|0.039333|0.052631|0.076340|0.075553|0.116659|0.243904|0.113725|0.500000| |1.579740|1.477583|1.523184|1.702109|1.868861|1.781558|2.177592|4.077190|4.164794|2.826379|3.069582|4.789371|5.324674|4.255368|5.756645|4.826770|3.624484|23.026882|9.504001|14.006280|26.047245|3.091315|1.600653|1.663006|2.736888|2.553959|1.961040|1.808155|1.847710|2.065619|2.306583|2.228234|5.427159|0.042192|0.037936|0.039763|0.052421|0.081966|0.079925|0.124035|0.141962|0.086906|0.311524|0.500000| |3.889343|4.719473|6.855416|7.361279|5.024754|3.977910|4.300290|8.076469|5.905566|2.856448|2.701472|4.991661|3.215776|2.146672|1.902789|1.766119|1.841362|15.279172|1.806739|3.375339|2.197697|16.479419|17.576132|8.996052|12.613215|8.496551|4.384205|3.873066|3.024098|2.691179|2.842485|3.511759|7.847430|0.089721|0.115190|0.214948|0.092309|0.081021|0.069716|0.062855|0.045094|0.048505|0.042672|0.043082|0.500000| |3.567464|4.358572|6.338472|6.624520|4.529695|3.621485|3.928920|7.197323|5.606847|2.717323|2.465534|4.417828|2.969965|1.959802|1.760482|1.620274|1.662186|13.594528|1.708024|3.233123|2.089940|16.455089|17.604301|9.019569|13.289577|8.134256|4.282897|3.743845|2.959477|2.663258|2.833845|3.500283|7.926895|0.083181|0.108690|0.216602|0.084784|0.078341|0.067779|0.059302|0.041671|0.043633|0.040378|0.041433|0.300622|0.500000| |3.241735|3.377212|4.259694|5.838023|5.239887|3.798690|6.131387|15.251048|7.962052|4.103879|3.666576|6.233854|4.405173|2.789946|2.453107|2.176206|2.200024|18.432554|2.385674|4.621064|2.824313|15.805301|7.586531|9.478893|10.837163|25.919133|9.254362|5.741663|4.280883|4.059082|4.872243|7.478696|18.435213|0.076478|0.080600|0.112177|0.094836|0.129423|0.094700|0.088784|0.054984|0.056154|0.053448|0.055506|0.168193|0.157587|0.500000| |2.126085|2.275461|2.697253|3.030259|2.705340|2.278257|2.842708|5.926388|4.300815|2.355732|2.281066|3.975754|2.967969|2.037863|1.902975|1.772261|1.783305|13.932966|1.869609|3.494652|2.326597|6.684762|4.468388|6.833235|14.622514|9.522821|8.950204|17.818577|8.912487|5.639756|4.951741|5.689480|9.613868|0.052887|0.058421|0.077610|0.058586|0.071488|0.058393|0.060402|0.046312|0.046898|0.044808|0.046116|0.117269|0.111357|0.144036|0.500000| |1.718546|1.791267|2.038092|2.261775|2.123215|1.846271|2.287700|4.697473|3.632294|2.070390|2.032170|3.482415|2.753448|1.929430|1.863209|1.747634|1.722798|12.984999|1.870418|3.477938|2.379087|4.715000|2.892305|3.752852|7.217929|5.640401|5.647227|8.956483|17.723936|8.923384|5.656131|5.006046|8.338986|0.043644|0.046460|0.057597|0.048777|0.063322|0.052325|0.057083|0.046490|0.045397|0.045774|0.047600|0.076616|0.074789|0.098114|0.216013|0.500000| |1.646831|1.675270|1.874963|2.114778|2.062088|1.802193|2.306815|4.759172|3.776640|2.239092|2.187367|3.635090|3.067065|2.141650|2.118879|1.950821|1.867053|13.846084|2.202606|4.159757|2.819966|4.333158|2.494136|3.064565|5.431193|4.916309|4.921085|5.628468|8.901223|17.727737|8.921272|5.683016|9.603281|0.042068|0.043155|0.051799|0.048539|0.070217|0.057068|0.065447|0.052271|0.048498|0.053351|0.057180|0.065005|0.064465|0.092085|0.124003|0.214363|0.500000| |1.897232|1.893722|2.123622|2.481575|2.496173|2.139712|2.948643|6.261630|4.886654|3.011078|2.842422|4.519488|4.036279|2.691790|2.632675|2.306577|2.167041|16.471089|2.820808|5.608891|3.480743|5.116491|2.769461|3.318723|5.450921|5.756399|5.633435|4.946340|5.636243|8.827804|17.738913|9.013634|16.814969|0.048086|0.047929|0.057304|0.058196|0.099977|0.075858|0.089378|0.060658|0.054824|0.063838|0.070973|0.070286|0.070466|0.116043|0.107546|0.123716|0.212275|0.500000| 1950.542072 -11461.866567 4351.309493 -225.502748 -5385.517750 3432.404051 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