Version2.1 2021-01-14T11:27:34Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 30-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCOc1cccc(c1)C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(C2)Cc3ccco3 C13630270 RHF 6-31G(d) (6D,7F) CCCCOc1cccc(c1)C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(C2)Cc3ccco3 C01[X(C22H26N4O5S1)] 168 C1 536 CCCCOc1cccc(c1)C(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(C1)Cc1ccco1 CCCCOc1cccc(c1)C(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(C1)Cc1ccco1 CCCCOc1cccc(c1)C(=O)NC(=S)NNC(=O)[C@H]2CN(Cc3occc3)C(=O)C2 InChIKey=QAXLOTRCMNTUIX-MRXNPFEDSA-N InChI=1S/C22H26N4O5S/c1-2-3-9-30-17-7-4-6-15(11-17)20(28)23-22(32)25-24-21(29)16-12-19(27)26(13-16)14-18-8-5-10-31-18/h4-8,10-11,16H,2-3,9,12-14H2,1H3,(H,24,29)(H2,23,25,28,32)/t16-/m1/s1 InChI=1/C22H26N4O5S/c1-2-3-9-30-17-7-4-6-15(11-17)20(28)23-22(32)25-24-21(29)16-12-19(27)26(13-16)14-18-8-5-10-31-18/h4-8,10-11,16H,2-3,9,12-14H2,1H3,(H,24,29)(H2,23,25,28,32)/t16-/m1/s1/f/h23-25H CCCCOc1cccc(c1)C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(C2)Cc3ccco3 C01[X(C22H26N4O5S1)] 168 C01 536 CCCCOc1cccc(c1)C(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(C1)Cc1ccco1 CCCCO[C]1[CH][CH][CH][C]([CH]1)C(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(C1)CC1=[CH][CH]=CO1 CCCCO[C]1[CH][CH][CH][C]([CH]1)C(=O)NC(=S)NNC(=O)[C@H]2CN(Cc3occc3)C(=O)C2 InChIKey=QAXLOTRCMNTUIX-MRXNPFEDSA-N InChI=1S/C22H26N4O5S/c1-2-3-9-30-17-7-4-6-15(11-17)20(28)23-22(32)25-24-21(29)16-12-19(27)26(13-16)14-18-8-5-10-31-18/h4-8,10-11,16H,2-3,9,12-14H2,1H3,(H,24,29)(H2,23,25,28,32)/t16-/m1/s1 InChI=1/C22H26N4O5S/c1-2-3-9-30-17-7-4-6-15(11-17)20(28)23-22(32)25-24-21(29)16-12-19(27)26(13-16)14-18-8-5-10-31-18/h4-8,10-11,16H,2-3,9,12-14H2,1H3,(H,24,29)(H2,23,25,28,32)/t16-/m1/s1/f/h23-25H 3174.2355228491 -1837.8526928 1-A 25270.5590 121 415 536 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|1.982358|2.237566|2.685568|3.130692|7.092475|5.070365|4.456624|5.028517|7.502206|12.683124|7.736905|36.858105| |1.979409|2.199211|2.651931|2.990628|6.778382|4.521513|3.820160|4.039788|5.337517|8.067214|6.710559|16.108602|73.516695| |1.769273|1.980937|2.312477|2.667212|5.744461|3.988741|3.790694|4.495520|6.599636|7.867314|5.271752|13.594267|14.814380|53.358707| |1.582415|1.743583|2.000914|2.249592|4.708780|3.120002|2.992847|3.455056|4.594108|5.101030|3.894977|7.635480|11.502108|19.080871|36.858105| |1.494275|1.624362|1.854124|2.040034|4.230201|2.711941|2.561909|2.854114|3.593667|4.048099|3.332813|5.808518|10.745030|9.575682|11.537691|388.023441| |1.474367|1.618801|1.830617|2.048594|4.189680|2.738753|2.697615|3.123272|3.961281|4.095732|3.257937|5.246897|8.011159|11.390581|13.931958|52.052839|53.358707| |1.496316|1.654972|1.860881|2.105597|4.260769|2.811385|2.850035|3.369026|4.207722|4.086871|3.248939|4.725292|6.925505|9.742553|7.911717|34.785267|18.901390|53.358707| |1.437315|1.594967|1.770619|2.014716|3.997571|2.641809|2.776475|3.366308|4.077465|3.681954|2.947755|3.981541|5.891704|7.465677|5.757590|28.941465|10.888650|18.781804|36.858105| |1.398427|1.550422|1.715437|1.950475|3.854913|2.546700|2.691528|3.288828|3.987457|3.554350|2.834743|3.864409|5.804714|7.021768|5.605833|30.103635|9.561508|11.525451|15.999232|73.516695| |1.408153|1.563246|1.714336|1.948021|3.788753|2.471369|2.646304|3.162480|3.588375|3.183988|2.658612|3.248903|4.900273|5.586665|4.067482|22.064650|7.001391|10.658008|12.575620|14.158753|36.858105| |1.475040|1.641020|1.806107|2.055842|4.009029|2.612741|2.783795|3.283788|3.690539|3.317585|2.802731|3.333955|5.001737|5.666010|3.971422|21.295571|6.688002|10.343571|8.884794|10.516813|17.556238|0.500000| |1.269623|1.392900|1.511541|1.687473|3.244100|2.065074|2.181026|2.519449|2.789042|2.557348|2.205213|2.650221|4.149273|4.409738|3.369764|19.501644|5.818562|7.723965|7.500208|10.581335|12.371917|0.245815|36.858105| |1.233479|1.354016|1.451968|1.620102|3.062546|1.934250|2.075106|2.380380|2.540334|2.293387|2.016031|2.304488|3.635078|3.681922|2.729658|16.277417|4.420113|5.531695|5.121601|8.000339|7.914522|0.184315|12.537241|36.858105| |1.155902|1.260516|1.342038|1.483038|2.781959|1.734125|1.848359|2.081706|2.194493|2.009612|1.796634|2.021947|3.238944|3.170620|2.365730|14.486388|3.770551|4.519145|3.938533|6.360860|5.350947|0.134892|7.867870|15.940158|73.516695| |1.307119|1.447986|1.551122|1.752192|3.297286|2.105122|2.310200|2.701372|2.838168|2.480307|2.166492|2.425927|3.776101|3.837951|2.756197|16.270599|4.328290|5.449090|5.207530|8.334941|8.164039|0.189960|8.203779|14.055522|14.859056|53.358707| |1.410360|1.575872|1.709335|1.959030|3.741942|2.446055|2.711548|3.297732|3.570943|3.019906|2.550283|2.940396|4.455610|4.782357|3.364858|19.103224|5.297399|6.999161|7.476161|11.664175|12.395241|0.246345|7.908887|8.101724|9.674559|17.903846|36.858105| |1.273533|1.410444|1.492021|1.681310|3.110569|1.965131|2.180549|2.514225|2.551108|2.222485|1.980996|2.135075|3.363031|3.269817|2.325279|14.102538|3.525253|4.231487|3.813766|6.431306|5.108160|0.129703|5.126529|7.756604|11.851593|17.938376|7.505265|36.858105| |1.361059|1.518133|1.596828|1.811863|3.312753|2.089716|2.357771|2.698527|2.646732|2.282343|2.063215|2.134734|3.352686|3.202117|2.218115|13.415368|3.287163|3.929022|3.389749|5.636112|4.389450|0.120849|4.069573|5.339813|8.451827|10.583122|6.092553|12.745524|36.858105| |1.413888|1.587410|1.655321|1.890200|3.406418|2.145184|2.468681|2.814356|2.667927|2.271334|2.075879|2.081707|3.277922|3.053463|2.087413|12.757480|3.017061|3.524540|2.984663|5.088214|3.613938|0.099859|3.265937|3.951055|6.373527|7.218540|4.849574|7.334035|14.199924|36.858105| |1.488257|1.675478|1.733494|1.977304|3.516445|2.188756|2.521040|2.791895|2.586916|2.231151|2.082951|2.020135|3.194609|2.917626|1.973317|12.078797|2.826287|3.283199|2.677574|4.485231|3.195032|0.092301|2.883221|3.365874|5.540409|5.719329|3.949100|5.137614|8.564429|13.219984|36.858105| |1.464918|1.638841|1.706644|1.931901|3.470845|2.152907|2.429495|2.671541|2.532556|2.223620|2.075303|2.038729|3.223347|2.978218|2.024250|12.292159|2.942765|3.468630|2.797231|4.559635|3.451722|0.103162|3.159269|3.742068|6.206651|6.201523|4.106076|5.335343|8.777595|8.608073|14.236371|36.858105| |1.387438|1.544049|1.623547|1.832890|3.347127|2.093305|2.335405|2.617893|2.563425|2.252565|2.062647|2.106809|3.317797|3.150215|2.172818|13.088442|3.231028|3.885650|3.222904|5.186517|4.217599|0.124567|3.951176|5.039501|8.232914|8.759497|5.192576|7.848981|14.147192|8.643050|8.627117|14.164493|73.516695| |17.543724|8.778118|6.789830|4.517900|6.687507|2.996844|2.710619|2.267754|2.091034|2.216634|2.623033|1.980071|3.558536|2.388550|1.576186|10.697037|1.986202|1.998460|1.408111|2.447845|1.368971|0.039640|1.236461|1.196616|1.993442|1.721426|1.367484|1.229098|1.304369|1.351388|1.410498|1.387227|2.352157|0.500000| |17.555091|8.779941|5.462612|4.056080|5.808606|2.702074|2.550018|2.152399|1.955525|2.023467|2.340544|1.800543|3.183566|2.213588|1.464901|9.852461|1.870673|1.904020|1.352484|2.343712|1.332561|0.038685|1.207969|1.180711|1.974662|1.703524|1.341867|1.227259|1.314286|1.370572|1.446833|1.419588|2.380910|0.301665|0.500000| |17.542452|8.777391|6.789131|4.517500|6.687417|2.993100|2.709461|2.265110|2.087514|2.211869|2.616299|1.974292|3.512923|2.406900|1.584640|10.622050|2.015829|2.046758|1.435001|2.467533|1.408788|0.041198|1.273163|1.234119|2.058933|1.771831|1.400878|1.263980|1.349899|1.393680|1.471306|1.460678|2.462572|0.301693|0.301652|0.500000| |8.865833|17.508069|8.844206|6.899601|8.378144|3.746751|3.590790|2.861858|2.496457|2.550121|3.020242|2.175741|3.751932|2.659304|1.718675|11.273611|2.193589|2.266188|1.610163|2.766752|1.595612|0.046780|1.421472|1.390159|2.303201|2.029351|1.615175|1.458725|1.584658|1.663262|1.776791|1.739399|2.884331|0.173039|0.213059|0.210871|0.500000| |8.866403|17.509932|8.845383|6.900421|8.378038|3.753922|3.593291|2.867048|2.502375|2.557331|3.030486|2.183405|3.807244|2.634750|1.707961|11.362692|2.155797|2.201541|1.572670|2.739226|1.538782|0.044549|1.371231|1.337516|2.213146|1.955045|1.564879|1.406138|1.512790|1.593128|1.673209|1.619780|2.712182|0.210902|0.213069|0.173038|0.303755|0.500000| |6.846682|8.821530|17.542405|8.948330|13.142135|4.939435|4.046476|3.158020|2.886849|3.168952|4.068837|2.709665|4.864938|3.132326|2.003842|13.418110|2.469478|2.477057|1.727555|2.998049|1.654326|0.048059|1.463658|1.399068|2.300297|2.026027|1.643349|1.427818|1.513538|1.563544|1.619927|1.593191|2.718444|0.203096|0.140066|0.168615|0.173280|0.211055|0.500000| |6.847200|8.821825|17.539751|8.946227|13.142626|4.922986|4.042711|3.150956|2.877683|3.155202|4.044090|2.695030|4.750999|3.173842|2.021214|13.271917|2.526800|2.570317|1.777652|3.034235|1.725617|0.050898|1.525282|1.459702|2.401994|2.109127|1.701918|1.482999|1.585558|1.629707|1.713426|1.706682|2.891996|0.168640|0.140070|0.203097|0.211031|0.173293|0.303423|0.500000| |4.527941|6.836808|8.836674|17.531164|16.523097|7.059602|6.765360|4.587546|3.740079|3.794736|4.765933|2.986120|4.966130|3.561418|2.207161|14.024872|2.780838|2.907368|2.054247|3.502091|2.019796|0.059769|1.744999|1.688312|2.747196|2.498686|2.043653|1.769740|1.933443|2.027142|2.154933|2.108188|3.508901|0.111182|0.108389|0.119616|0.205875|0.170177|0.174154|0.213077|0.500000| |4.526785|6.833485|8.834961|17.535511|16.528404|7.111144|6.784039|4.610153|3.761079|3.819818|4.808397|3.006863|5.098976|3.503145|2.184727|14.201350|2.704680|2.773629|1.977569|3.446635|1.907247|0.055280|1.653774|1.595738|2.596836|2.362697|1.943782|1.677400|1.805992|1.902850|1.975786|1.903114|3.209003|0.119604|0.108361|0.111153|0.170078|0.205770|0.213124|0.174120|0.300796|0.500000| |3.036533|3.990176|4.664381|7.398414|12.485782|8.872280|17.765561|8.944692|5.648213|4.953327|5.633305|3.562865|5.606418|4.272593|2.572331|15.944470|3.221035|3.418225|2.482995|4.291732|2.420883|0.070635|2.028536|1.964891|3.140068|2.988062|2.524937|2.113965|2.320471|2.476171|2.572450|2.444272|4.093355|0.079470|0.076772|0.079530|0.113471|0.113292|0.115239|0.115420|0.226316|0.224910|0.500000| |2.191869|2.644735|2.976658|3.899135|7.458419|5.654680|8.945446|17.719207|8.947110|5.655793|4.966247|4.084757|5.995579|5.283425|3.124692|18.539676|3.969106|4.360372|3.339059|5.867888|3.230112|0.091915|2.573546|2.487490|3.858108|3.937329|3.539640|2.745935|2.997062|3.212047|3.155939|2.932168|5.062372|0.058633|0.056733|0.058562|0.074756|0.074900|0.078005|0.077839|0.113273|0.113795|0.217261|0.500000| |1.908224|2.210160|2.546288|3.123493|6.508674|4.932242|5.634768|8.942823|17.725737|8.838532|5.627120|6.864556|8.746711|9.783574|5.138253|27.570811|6.150950|6.667737|4.990556|8.945756|4.197963|0.115663|3.159168|2.837943|4.284066|4.364062|4.215566|2.825549|2.866478|2.853100|2.685176|2.623531|4.832060|0.052028|0.049050|0.051902|0.061161|0.061364|0.069093|0.068801|0.086628|0.087231|0.124449|0.215926|0.500000| |2.689702|3.109037|4.111405|4.859632|13.471359|8.936061|5.654409|4.969486|5.632010|8.923581|17.761286|7.204393|13.100533|6.618821|3.763963|23.857638|4.246704|4.120624|2.698937|4.612560|2.429152|0.071098|2.057036|1.872843|2.993659|2.698044|2.296851|1.812920|1.874178|1.873461|1.883216|1.890257|3.349903|0.074993|0.065368|0.074709|0.081584|0.081951|0.117420|0.116350|0.119618|0.120829|0.124058|0.107813|0.123725|0.500000| |1.778709|2.006224|2.327119|2.719378|5.782838|4.075698|4.034945|4.975477|7.392508|7.666323|5.138711|9.356399|10.917725|26.052714|9.532750|38.077182|11.003514|11.899453|6.604878|10.225486|4.949529|0.143320|3.674725|3.046305|4.577129|4.389016|4.150110|2.698664|2.659522|2.514770|2.400743|2.467503|4.669320|0.048568|0.045558|0.049421|0.055581|0.054383|0.063348|0.065264|0.075614|0.072665|0.092714|0.120579|0.234544|0.126142|0.500000| |1.373256|1.497265|1.677929|1.859072|3.753756|2.415130|2.388239|2.734318|3.360685|3.436525|2.818720|4.278501|6.872203|8.233381|9.530534|51.041000|26.002611|12.779266|7.043006|12.095543|4.716951|0.120572|4.236395|3.197349|4.916801|4.161640|3.635166|2.502129|2.292371|2.097607|1.950787|2.026674|3.977656|0.037853|0.035711|0.038282|0.041359|0.040823|0.046367|0.047157|0.051403|0.050382|0.059038|0.072032|0.106019|0.075725|0.159798|0.500000| |1.485854|1.636497|1.835688|2.060635|4.149200|2.695510|2.709946|3.119904|3.761411|3.724701|3.079010|4.205317|6.330351|7.993707|6.224669|29.989840|12.975177|25.995209|9.283661|10.901795|7.467689|0.231690|5.808827|4.132757|6.081970|5.364600|4.783418|3.060747|2.871264|2.545634|2.411484|2.602744|5.198381|0.040350|0.038610|0.041734|0.045959|0.044141|0.049598|0.052223|0.058515|0.054868|0.066984|0.082381|0.116040|0.080713|0.195907|0.204483|0.500000| |1.217023|1.330523|1.442625|1.603924|3.085434|1.959125|2.059241|2.376723|2.649514|2.444864|2.103477|2.574897|4.075585|4.287023|3.387411|20.132680|5.878225|7.275130|7.221561|11.526468|8.715480|0.174372|17.546770|8.988517|11.970945|8.911551|6.560944|4.528608|3.555078|2.950065|2.581906|2.754221|5.955071|0.033073|0.032188|0.033820|0.037523|0.036516|0.039055|0.040295|0.045700|0.043903|0.053175|0.067351|0.084027|0.054792|0.096503|0.125104|0.143586|0.500000| |1.250040|1.363976|1.481017|1.639776|3.156742|1.989643|2.071052|2.348338|2.595561|2.440211|2.132701|2.555944|4.048192|4.230120|3.265727|19.060416|5.697142|7.405754|6.168591|8.639843|8.583678|0.219806|17.617112|8.846113|12.546625|8.204893|5.704506|4.236642|3.559878|2.903204|2.652265|2.959777|6.453620|0.033801|0.033019|0.034994|0.038691|0.037107|0.039821|0.041800|0.047124|0.044323|0.053554|0.065725|0.079854|0.055900|0.096884|0.115728|0.168758|0.301220|0.500000| |1.514480|1.709349|1.855962|2.157234|4.104892|2.714967|3.089820|3.835744|4.032427|3.288131|2.780133|3.072966|4.598247|4.876980|3.278116|18.514478|4.954818|6.448683|6.206244|9.729656|8.712090|0.224170|5.731519|5.968258|7.909903|12.388665|17.601501|6.853640|6.764651|5.666444|4.660869|4.761394|10.307458|0.040590|0.039983|0.041706|0.048932|0.047166|0.049178|0.051191|0.063170|0.059472|0.080118|0.117475|0.131093|0.068389|0.119842|0.092122|0.123854|0.134481|0.128361|0.500000| |1.378874|1.539288|1.668122|1.910895|3.650236|2.390458|2.654708|3.260099|3.561202|2.986559|2.501309|2.931974|4.465057|4.750623|3.396647|19.659096|5.252139|6.562545|7.245091|13.522766|8.757016|0.175210|6.541728|6.483299|8.419137|12.319225|17.566915|6.488309|5.158830|4.426146|3.538002|3.516878|7.537321|0.037321|0.036470|0.037863|0.043553|0.042739|0.044868|0.045813|0.054817|0.053209|0.068589|0.098013|0.119981|0.062571|0.111472|0.102283|0.118884|0.175120|0.133920|0.300733|0.500000| |1.251622|1.386610|1.463662|1.650677|3.047076|1.927314|2.148942|2.491960|2.522571|2.181992|1.940051|2.095212|3.310931|3.188312|2.275511|13.973634|3.406179|3.998431|3.639865|6.437793|4.547893|0.112028|4.494636|6.123376|9.591275|12.413954|6.745290|17.543024|9.048486|6.943262|4.657254|4.457534|10.222676|0.033660|0.033550|0.034350|0.039678|0.038632|0.039076|0.040160|0.047972|0.046141|0.057994|0.076387|0.078287|0.049247|0.072275|0.067694|0.078598|0.117567|0.102762|0.170931|0.188089|0.500000| |1.199285|1.318578|1.388635|1.548656|2.856227|1.783580|1.953843|2.211957|2.247260|1.997658|1.800495|1.938990|3.090276|2.955819|2.129040|13.097763|3.238912|3.827329|3.354385|5.650022|4.386793|0.113478|4.806500|7.653708|14.118674|12.724190|5.616258|17.628689|8.953988|5.821966|4.493897|4.847496|12.446342|0.032166|0.032188|0.033149|0.037889|0.036448|0.036962|0.038468|0.045217|0.042806|0.052810|0.066207|0.068271|0.046238|0.066945|0.064605|0.078101|0.119587|0.115099|0.140859|0.138866|0.301633|0.500000| |1.393700|1.565510|1.627870|1.860487|3.342799|2.107116|2.438882|2.795994|2.638027|2.230598|2.035004|2.042679|3.227570|2.976619|2.040748|12.603994|2.920144|3.356828|2.861515|5.021246|3.339953|0.089894|3.024224|3.577144|5.789753|6.415209|4.497202|6.351952|8.829932|17.791112|8.436678|5.857283|10.461387|0.037138|0.037593|0.037950|0.045339|0.043981|0.042927|0.044188|0.054995|0.052600|0.068204|0.089904|0.078891|0.050950|0.067400|0.056721|0.066343|0.078020|0.074156|0.142305|0.121720|0.193604|0.142037|0.500000| |1.539588|1.739279|1.778970|2.029104|3.550044|2.188337|2.538322|2.755106|2.495020|2.160192|2.048225|1.936227|3.081417|2.749681|1.850606|11.437733|2.613531|2.987392|2.398072|4.057287|2.770191|0.080016|2.501513|2.837498|4.715351|4.665027|3.323408|4.031768|5.838373|8.431289|17.802310|8.830909|10.449234|0.040358|0.041790|0.042122|0.051572|0.048448|0.045957|0.048599|0.061851|0.056619|0.073456|0.086956|0.070764|0.051449|0.062264|0.050108|0.060791|0.063141|0.064583|0.107787|0.084927|0.105832|0.100528|0.192752|0.500000| |1.484153|1.654057|1.717202|1.928529|3.451291|2.115531|2.356452|2.534994|2.402605|2.149006|2.033785|1.973697|3.139738|2.863480|1.945192|11.851047|2.821101|3.304135|2.595619|4.195449|3.156189|0.096535|2.920967|3.363891|5.679531|5.274323|3.548254|4.273791|6.036511|5.818439|8.618872|17.835764|16.498383|0.038868|0.039992|0.041345|0.049066|0.045093|0.044309|0.048064|0.058850|0.052278|0.066079|0.075828|0.068069|0.051832|0.065631|0.053880|0.069883|0.070696|0.078122|0.111954|0.084821|0.100738|0.112498|0.123116|0.195179|0.500000| 1835.713895 -10664.706097 4033.518158 -216.614455 -5012.088499 3174.235751 -1837.852748 2.001165 407B000000000001 44CFA58A138A00AD 4450BD1C9A33D60B 41FA1B0E4A000001 B7BA22391F5F0C01 43AB872308987A8E