Version2.1 2020-08-31T23:09:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cc(cc(c1OC)CC=C)CNC(=O)CCCNc2ncccn2 C50526099 RHF 6-31G(d) (6D,7F) COc1cc(cc(c1OC)CC=C)CNC(=O)CCCNc2ncccn2 C01[X(C20H26N4O3)] 153 C1 457 C=CCc1cc(CNC(=O)CCCNc2ncccn2)cc(c1OC)OC C=CCc1cc(CNC(=O)CCCNc2ncccn2)cc(c1OC)OC COc1cc(CNC(=O)CCCNc2ncccn2)cc(CC=C)c1OC InChIKey=WQEVVGXEFOCZMG-UHFFFAOYSA-N InChI=1S/C20H26N4O3/c1-4-7-16-12-15(13-17(26-2)19(16)27-3)14-24-18(25)8-5-9-21-20-22-10-6-11-23-20/h4,6,10-13H,1,5,7-9,14H2,2-3H3,(H,24,25)(H,21,22,23) InChI=1/C20H26N4O3/c1-4-7-16-12-15(13-17(26-2)19(16)27-3)14-24-18(25)8-5-9-21-20-22-10-6-11-23-20/h4,6,10-13H,1,5,7-9,14H2,2-3H3,(H,24,25)(H,21,22,23)/f/h21,24H COc1cc(cc(c1OC)CC=C)CNC(=O)CCCNc2ncccn2 C01[X(C20H26N4O3)] 153 C01 457 C=CCc1cc(CNC(=O)CCCNc2ncccn2)cc(c1OC)OC C=CC[C]1[CH][C]([CH][C]([C]1OC)OC)CNC(=O)CCCN[C]1[N][CH][CH][CH][N]1 CO[C]1[CH][C]([CH][C](CC=C)[C]1OC)CNC(=O)CCCN[C]2[N][CH][CH][CH][N]2 InChIKey=WQEVVGXEFOCZMG-UHFFFAOYSA-N InChI=1S/C20H26N4O3/c1-4-7-16-12-15(13-17(26-2)19(16)27-3)14-24-18(25)8-5-9-21-20-22-10-6-11-23-20/h4,6,10-13H,1,5,7-9,14H2,2-3H3,(H,24,25)(H,21,22,23) InChI=1/C20H26N4O3/c1-4-7-16-12-15(13-17(26-2)19(16)27-3)14-24-18(25)8-5-9-21-20-22-10-6-11-23-20/h4,6,10-13H,1,5,7-9,14H2,2-3H3,(H,24,25)(H,21,22,23)/f/h21,24H 2276.5865296895 -1214.8720861 1-A 20744.7723 99 358 457 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.58660 -20.56850 -20.52580 -15.58774 -15.57092 -15.55314 -15.55191 -11.35029 -11.34110 -11.29409 -11.28856 -11.28820 -11.27770 -11.27685 -11.26758 -11.26654 -11.25805 -11.24330 -11.23670 -11.23661 -11.22965 -11.22742 -11.22356 -11.22235 -11.22177 -11.21993 -11.20969 -1.42138 -1.39333 -1.38935 -1.33425 -1.23881 -1.22517 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|2.427308|5.101259|3.365187|3.161306|3.546738|4.599883|5.332165|4.238550|7.329078|3.342902|7.598994|14.450126|36.858105| |3.688819|6.872484|5.028300|7.569925|12.570598|7.564844|4.998894|4.435852|5.988338|2.959451|3.774723|3.288714|3.004009|36.858105| |3.448981|6.225894|4.297504|6.010013|7.663336|5.501222|4.083175|3.772908|5.306630|2.759754|3.231918|2.773363|2.546725|13.107289|53.358707| |3.579798|6.083215|3.946301|5.352580|5.657501|4.188025|3.391034|3.328474|4.835227|2.569425|2.736302|2.401554|2.205867|7.720101|19.183689|36.858105| |3.966464|6.394587|4.018863|5.493288|5.294635|3.863674|3.218407|3.266422|4.786755|2.519089|2.589444|2.328933|2.135803|6.781749|11.545888|15.829558|73.516695| |3.018886|5.136728|3.204047|3.960555|4.105931|3.357118|2.850945|2.805789|4.230061|2.321794|2.398126|2.102355|1.948190|5.000148|10.694983|12.528108|14.184674|36.858105| |3.062094|5.009603|2.974939|3.525883|3.406633|2.834270|2.517322|2.567419|3.971150|2.219831|2.138564|1.899323|1.753745|3.837315|6.979340|7.517799|11.986233|12.480679|36.858105| |2.518118|4.190671|2.458081|2.795291|2.745962|2.391214|2.165770|2.192123|3.472580|1.969846|1.894485|1.691107|1.576357|3.031290|5.263991|4.902369|7.860484|7.542364|12.493801|36.858105| |2.431684|3.974304|2.266017|2.511700|2.404509|2.114780|1.958404|2.016587|3.252291|1.861710|1.726301|1.557730|1.450958|2.578220|4.239896|3.837387|6.604246|5.024278|7.836416|13.172611|53.358707| |2.111239|3.492110|1.979884|2.151101|2.074802|1.865177|1.747771|1.793877|2.935686|1.692838|1.566717|1.421176|1.331065|2.199777|3.531275|3.049408|5.235510|3.828213|5.111935|7.718442|19.193982|36.858105| |2.013775|3.299340|1.842437|1.976630|1.886018|1.703042|1.612725|1.669114|2.760769|1.594639|1.452488|1.329897|1.246705|1.977410|3.091839|2.641055|4.664259|3.139298|4.064736|5.234193|11.379894|14.270237|53.358707| |1.785973|2.959204|1.651698|1.752923|1.684423|1.542284|1.470274|1.515857|2.530160|1.466685|1.339796|1.231541|1.159625|1.756118|2.711654|2.259776|3.966825|2.641936|3.230719|4.042738|7.481575|8.470547|19.762941|36.858105| |1.663722|2.797798|1.575746|1.669543|1.624584|1.502459|1.431586|1.462853|2.444521|1.419833|1.314981|1.205622|1.139361|1.696181|2.626905|2.153305|3.710685|2.541795|2.997001|3.823809|6.457174|7.148223|10.917975|13.735250|36.858105| |1.734338|2.939320|1.674927|1.789334|1.758431|1.624937|1.536312|1.557865|2.583180|1.498670|1.408239|1.281310|1.210698|1.850345|2.915967|2.391036|4.034509|2.914377|3.414290|4.637858|7.444480|8.474483|9.624203|8.163062|13.806985|36.858105| |1.940697|3.273281|1.876523|2.031613|1.994959|1.819482|1.703558|1.727576|2.832515|1.637360|1.543160|1.394908|1.312494|2.119099|3.414711|2.864827|4.782437|3.643988|4.465210|6.828733|11.285448|14.349519|10.939668|7.067193|8.018469|14.439137|53.358707| |17.565630|16.422010|7.005104|6.753826|4.571931|3.734750|3.761676|4.720252|7.304571|4.020045|2.942744|2.640677|2.275593|3.860219|5.173520|4.110754|8.133632|3.491055|3.636186|2.914367|3.830575|2.397545|3.088794|1.984763|1.837388|1.923947|2.966979|0.500000| |17.571733|16.443780|7.089573|6.781845|4.612880|3.783645|3.817858|4.792851|7.440133|3.742777|2.988691|2.817582|2.433759|3.872685|4.766071|3.648677|7.481737|2.990853|3.002449|2.450374|3.208501|2.041856|2.656998|1.730356|1.609241|1.674935|2.550097|0.299243|0.500000| |17.644631|17.004623|5.887046|4.921800|3.622390|3.194854|3.409323|4.410211|7.593790|4.188069|2.789467|2.606811|2.238061|3.051121|3.943332|3.018628|5.884663|2.641270|2.732293|2.310830|3.102143|2.009353|2.646788|1.737708|1.613672|1.665198|2.509965|0.299824|0.299812|0.500000| |7.520756|12.553626|8.907104|17.766704|8.936231|5.671048|4.935706|5.622499|7.476601|3.712229|3.543062|3.131238|2.708798|7.086975|8.374981|6.193212|12.579880|4.379204|4.016712|3.064240|3.766460|2.326535|2.915085|1.875711|1.766192|1.886733|2.940153|0.228192|0.224548|0.146723|0.500000| |3.143283|6.527909|4.956456|5.646746|8.945749|17.695497|8.917049|5.665041|7.526480|3.539880|7.027777|5.426819|4.856126|7.004881|7.128588|3.895621|6.262322|3.208018|2.664693|2.290827|2.739324|1.789670|2.218154|1.484630|1.456997|1.581607|2.401032|0.086477|0.087552|0.075247|0.124520|0.500000| |3.813271|9.102524|5.446813|4.168764|3.852346|4.342775|5.883245|7.219744|16.428580|17.543676|5.599370|4.311294|3.365571|2.995171|3.873096|2.612365|4.449729|2.395532|2.263918|2.026136|2.582019|1.730100|2.200334|1.490410|1.453906|1.545764|2.300028|0.101719|0.091805|0.099560|0.098030|0.103527|0.500000| |5.272290|13.620905|6.546902|4.574911|3.802437|3.906121|4.938240|7.094527|16.424314|17.623605|4.232119|3.606054|2.887070|2.964507|3.834798|2.690470|4.741193|2.438888|2.378014|2.096526|2.721637|1.809062|2.326749|1.563700|1.503043|1.581413|2.359887|0.134506|0.117720|0.142756|0.111384|0.090891|0.299093|0.500000| |3.754998|8.876022|4.726726|3.562619|3.202715|3.501038|4.600718|5.887101|16.897862|17.627052|4.541094|4.066092|3.205031|2.558515|3.254789|2.245451|3.938865|2.052543|1.978817|1.780059|2.311498|1.559996|2.015749|1.372258|1.330290|1.395893|2.057778|0.094972|0.091184|0.103740|0.086649|0.084820|0.299592|0.299780|0.500000| |2.759170|5.961379|4.199161|3.986470|4.764178|7.231578|8.911381|5.653901|8.820287|4.196481|17.561812|8.932174|7.258688|3.803465|4.496128|2.741406|4.522811|2.430471|2.133067|1.905419|2.341102|1.565569|1.964249|1.334466|1.318056|1.419541|2.116795|0.074250|0.074268|0.068970|0.090796|0.220688|0.129350|0.098961|0.103526|0.500000| |3.041104|6.903625|4.684096|3.976095|4.231493|5.709569|8.902781|7.068471|13.195229|6.256335|17.565796|8.967443|6.003661|3.271729|3.977225|2.537045|4.272348|2.273523|2.061157|1.845413|2.307792|1.548553|1.959672|1.333042|1.310433|1.400552|2.079875|0.080225|0.079388|0.077341|0.090490|0.145976|0.200088|0.132272|0.153417|0.303055|0.500000| |3.043298|6.775698|4.428899|3.772748|3.903829|4.908404|6.742151|6.115241|11.820738|4.703559|8.665793|17.683241|9.175067|3.085766|3.557321|2.313640|4.058419|2.022153|1.855187|1.648231|2.086378|1.398574|1.792578|1.219030|1.187658|1.255180|1.856942|0.076441|0.083652|0.078163|0.087721|0.125557|0.122336|0.107868|0.125973|0.172331|0.207968|0.500000| |2.272092|4.695467|3.008837|2.829972|3.097044|3.798662|4.281141|3.648026|6.473309|2.992055|5.461471|9.103504|17.711020|2.686623|3.118795|2.018359|3.516119|1.789080|1.626351|1.467524|1.851527|1.252220|1.605242|1.099716|1.078858|1.141096|1.677176|0.058790|0.063884|0.058856|0.068769|0.109542|0.082012|0.072865|0.081449|0.143110|0.129720|0.218941|0.500000| |2.256380|4.669296|3.092632|2.995741|3.461537|4.524262|4.902631|3.796185|6.386918|3.029609|6.878942|9.077658|17.684118|3.022529|3.522621|2.215109|3.761482|1.971882|1.756629|1.587962|1.976308|1.334643|1.694048|1.159638|1.144785|1.221634|1.802283|0.059731|0.062747|0.057646|0.071850|0.141864|0.086964|0.073670|0.079994|0.217118|0.152176|0.173556|0.289155|0.500000| |3.105272|5.870143|4.198182|5.610763|8.902633|7.303773|4.761858|3.988768|5.542280|2.734365|3.817996|3.371387|3.181686|17.583841|12.566003|5.854578|9.112019|4.294802|3.316671|2.737607|3.178126|2.028412|2.486526|1.640541|1.599112|1.746613|2.696431|0.088625|0.090172|0.073406|0.142373|0.223592|0.077675|0.074541|0.066659|0.111137|0.090204|0.085666|0.078633|0.091253|0.500000| |3.766376|6.703687|4.680154|6.948753|8.875164|5.798315|4.252997|3.983879|5.540766|2.731951|3.300427|3.006693|2.775498|17.650097|12.660967|7.438280|13.836697|4.713106|3.786839|2.960719|3.485037|2.175959|2.690099|1.748827|1.673819|1.809743|2.815931|0.108472|0.114901|0.086465|0.204062|0.148454|0.075177|0.076896|0.066524|0.090585|0.080441|0.080249|0.070566|0.076523|0.302967|0.500000| |3.118043|5.759699|3.952752|5.138904|6.588187|5.373032|4.044506|3.638895|5.189383|2.746446|3.294296|2.765171|2.550744|9.046675|26.079716|9.416147|10.888902|7.537173|4.843296|3.870077|4.177301|2.595402|3.060309|1.988830|1.953172|2.193405|3.492811|0.095089|0.085924|0.074113|0.138784|0.148719|0.080487|0.077104|0.066152|0.095989|0.083414|0.071345|0.063186|0.073085|0.221955|0.180882|0.500000| |2.915974|5.111154|3.221972|3.886088|4.115091|3.487349|2.977175|2.892448|4.366040|2.428259|2.524203|2.170590|2.005278|4.785539|10.171764|8.855132|10.550694|17.532542|8.811797|6.861379|6.317951|3.700472|4.093917|2.579320|2.534925|2.953446|5.000095|0.093124|0.078564|0.071246|0.113862|0.093328|0.070915|0.070451|0.059346|0.071845|0.066974|0.057489|0.050730|0.056758|0.117303|0.118315|0.236135|0.500000| |2.623893|4.486883|2.789322|3.392736|3.614519|3.040317|2.577207|2.497322|3.809252|2.078861|2.215446|1.969660|1.853278|4.542273|9.120033|9.026905|11.680805|17.508846|8.827090|6.921626|6.340642|3.685571|4.119445|2.581231|2.512270|2.896829|4.888204|0.082114|0.073257|0.064653|0.102484|0.082961|0.059536|0.059985|0.051658|0.063005|0.058093|0.052424|0.047530|0.052483|0.114420|0.121612|0.182660|0.303770|0.500000| |3.054445|4.876300|2.860699|3.404626|3.250415|2.682682|2.384998|2.446520|3.799518|2.100188|2.028243|1.830829|1.698032|3.709881|6.408820|7.006406|13.128246|8.912293|17.574763|8.835699|9.672957|4.760320|5.452318|3.162933|2.865140|3.162902|5.461348|0.099850|0.085301|0.075970|0.110577|0.070035|0.058704|0.062491|0.052370|0.055878|0.054027|0.049996|0.044070|0.047041|0.089041|0.106485|0.118207|0.173839|0.211537|0.500000| |3.511263|5.661518|3.302969|3.860236|3.565815|2.953434|2.673681|2.794158|4.325403|2.449510|2.245617|1.979142|1.804703|3.802831|6.674790|6.821032|11.385329|8.855167|17.545140|8.883204|9.760592|4.854048|5.445813|3.185181|2.922321|3.266923|5.684110|0.120467|0.093105|0.086663|0.123578|0.075480|0.069191|0.074192|0.060157|0.061485|0.060665|0.054058|0.046387|0.049842|0.089728|0.103231|0.128654|0.211498|0.173353|0.303746|0.500000| |2.449521|4.160940|2.454519|2.753456|2.731595|2.422745|2.208219|2.222305|3.532577|2.026399|1.945727|1.718686|1.599510|2.961306|5.155737|4.529110|6.995801|6.868349|8.831152|17.603900|12.558374|7.006658|6.485984|3.883291|3.856397|4.893366|9.876257|0.078424|0.065297|0.062596|0.081884|0.064736|0.058633|0.059730|0.050783|0.054674|0.053012|0.046304|0.041169|0.044935|0.075029|0.078349|0.109702|0.204838|0.171200|0.173311|0.212180|0.500000| |2.274263|3.813100|2.253761|2.570622|2.580883|2.266238|2.036532|2.033834|3.226303|1.813856|1.799051|1.618583|1.523749|2.916638|5.032672|4.581781|7.338502|6.911722|8.829940|17.501310|12.364514|6.739764|6.491177|3.842549|3.731727|4.575759|8.868910|0.071673|0.062326|0.058098|0.077647|0.061216|0.051816|0.053056|0.045806|0.050627|0.048406|0.043659|0.039518|0.042855|0.074650|0.079709|0.103139|0.170682|0.208787|0.210427|0.173596|0.303685|0.500000| |2.555282|4.089823|2.303857|2.556382|2.407448|2.097506|1.947412|2.025052|3.269051|1.862292|1.707585|1.551860|1.443199|2.574136|4.156085|3.820357|6.894491|4.707793|7.456470|9.019508|26.063743|9.601413|10.902740|5.172857|4.220072|4.505487|8.200475|0.082552|0.069322|0.066755|0.079568|0.055068|0.052164|0.055866|0.047253|0.046929|0.046494|0.042674|0.037721|0.039911|0.064236|0.072270|0.081650|0.116374|0.120525|0.216928|0.197752|0.181827|0.195713|0.500000| |1.710562|2.823753|1.564169|1.648649|1.576833|1.447900|1.388075|1.436816|2.413275|1.398989|1.268837|1.173376|1.105928|1.634696|2.489833|2.062235|3.664088|2.353476|2.837117|3.378454|6.020512|5.926555|12.773891|17.689335|8.871988|5.720485|6.874544|0.052448|0.046138|0.046621|0.048998|0.038672|0.039294|0.041460|0.036547|0.034993|0.035113|0.032382|0.029238|0.030642|0.042481|0.045455|0.050458|0.063550|0.063854|0.078542|0.078509|0.089674|0.089667|0.122171|0.500000| |1.529637|2.585030|1.453753|1.530002|1.492524|1.391294|1.332057|1.359167|2.285279|1.328899|1.232679|1.134740|1.075695|1.551704|2.377495|1.923744|3.321191|2.232481|2.566901|3.159182|5.096561|5.097590|7.748804|8.817404|17.769490|8.839509|7.743130|0.046528|0.041134|0.041413|0.044696|0.037592|0.037800|0.038941|0.034773|0.034346|0.034195|0.031066|0.028361|0.030037|0.040883|0.042529|0.049188|0.062129|0.061560|0.068569|0.069845|0.089124|0.086600|0.095046|0.210612|0.500000| |1.630676|2.793383|1.601217|1.705652|1.692886|1.579799|1.494511|1.504383|2.499758|1.451188|1.380879|1.255573|1.190826|1.781034|2.798993|2.254192|3.764545|2.733787|3.074180|4.058526|5.989480|5.932848|6.877443|5.717856|8.895507|17.691541|12.745574|0.049889|0.043746|0.043461|0.049484|0.043003|0.041796|0.042263|0.037632|0.038870|0.038194|0.034043|0.031158|0.033508|0.047123|0.048086|0.059110|0.078307|0.076260|0.078584|0.081501|0.122909|0.113919|0.102594|0.124295|0.210952|0.500000| 1213.429485 -7394.868784 2854.617092 -164.636612 -3491.458820 2276.586694 -1214.872126 2.001189 3C1A90351FFFFFF6 43DCA542B6D057BD 436284B197CC8120 4193F02180000000 B7BA22391F5F0C00 43028BB09EDFFD7F