Version2.0 2020-07-30T08:30:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1[C@@H]2[C@@H]3CNCC=C3C(=C(C2(C#N)C#N)N)C#N)OCC(=O)N C27129826 RHF 6-31G(d) (6D,7F) c1cc(ccc1[C@@H]2[C@@H]3CNCC=C3C(=C(C2(C#N)C#N)N)C#N)OCC(=O)N C01[X(C20H18N6O2)] 132 C1 456 N#CC1=C(N)C([C@@H]([C@H]2C1=CCNC2)c1ccc(cc1)OCC(=O)N)(C#N)C#N N#CC1=C(N)C([C@@H]([C@H]2C1=CCNC2)c1ccc(cc1)OCC(=O)N)(C#N)C#N NC(=O)COc1ccc(cc1)[C@@H]2[C@@H]3CNCC=C3C(=C(N)C2(C#N)C#N)C#N InChIKey=VQXHEKIWRAOMOU-SJLPKXTDSA-N InChI=1S/C20H18N6O2/c21-7-15-14-5-6-26-8-16(14)18(20(10-22,11-23)19(15)25)12-1-3-13(4-2-12)28-9-17(24)27/h1-5,16,18,26H,6,8-9,25H2,(H2,24,27)/t16-,18-/m1/s1 InChI=1/C20H18N6O2/c21-7-15-14-5-6-26-8-16(14)18(20(10-22,11-23)19(15)25)12-1-3-13(4-2-12)28-9-17(24)27/h1-5,16,18,26H,6,8-9,25H2,(H2,24,27)/t16-,18-/m1/s1/f/h24H2 c1cc(ccc1[C@@H]2[C@@H]3CNCC=C3C(=C(C2(C#N)C#N)N)C#N)OCC(=O)N C01[X(C20H18N6O2)] 132 C01 456 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|4.186752|3.442065|3.451314|4.233468|5.924262|5.895889|7.438840|0.155889|6.070155|0.127188|5.322814|5.471076|3.985944|4.753738|5.989304|6.127321|7.806915|12.848177|7.951656|7.639052|36.858105| |3.530566|3.052277|3.173812|3.957777|5.206090|4.730194|5.357231|0.118336|4.898046|0.106609|4.824508|5.170104|3.851940|4.369522|4.970092|4.862004|5.585001|7.281159|5.632014|6.092210|16.803852|53.358707| |3.321729|2.731071|2.539142|2.752939|3.365662|3.863355|5.157392|0.147979|4.383497|0.107800|3.403461|4.047118|3.107834|4.004791|5.085360|7.928431|14.019485|7.693968|6.981363|7.757559|5.880933|6.331083|53.358707| |2.905638|2.405780|2.228010|2.392415|2.888472|3.316159|4.511595|0.128770|4.979939|0.128441|3.809781|5.031310|4.263482|6.385809|7.539414|13.258140|7.985782|5.027993|3.930853|4.507176|4.355719|5.117829|9.194970|36.858105| |2.500992|2.119645|1.971437|2.093947|2.463781|2.776816|3.569196|0.102886|3.885048|0.103755|3.153137|4.292762|3.653017|5.036988|5.337997|7.399643|5.593063|3.907463|3.264715|3.890372|3.508491|4.278821|7.361204|16.739576|53.358707| |5.309648|8.218290|14.145806|7.864367|5.196102|4.590500|3.360141|0.088280|2.929175|0.079966|3.036005|3.475630|2.190507|2.158674|2.398110|2.241581|2.392760|2.917510|3.057565|4.132187|2.806073|3.602973|2.951565|1.925911|2.357046|73.516695| |4.000949|5.279702|8.042692|6.717953|4.511149|3.776064|2.906200|0.075239|2.601043|0.069932|2.766587|3.215776|2.055430|2.005791|2.186455|2.043833|2.173635|2.621866|2.728152|3.692982|2.622076|3.469470|2.706353|1.772915|2.183727|24.410700|36.858105| |3.201217|4.086368|5.226125|4.397100|3.335969|2.963345|2.396038|0.063438|2.187908|0.059767|2.305311|2.767482|1.791579|1.744912|1.879627|1.771730|1.867960|2.185457|2.277530|3.119722|2.170797|2.882827|2.359050|1.565925|1.951504|14.325218|12.503752|36.858105| |3.126171|4.018761|4.758536|3.850593|3.040449|2.808123|2.296951|0.061753|2.115818|0.058743|2.211219|2.689448|1.736417|1.688866|1.817173|1.712475|1.791941|2.069180|2.146957|2.939559|2.022991|2.663522|2.264434|1.523147|1.905206|12.645931|7.963755|15.998909|73.516695| |2.681128|3.246254|4.018791|3.674620|2.899929|2.559801|2.128789|0.056215|1.959185|0.053100|2.069015|2.509957|1.650381|1.608254|1.716468|1.628569|1.718039|1.990417|2.077739|2.860740|2.010123|2.709667|2.191614|1.451390|1.818911|9.523904|7.898120|14.013253|15.082357|53.358707| |17.705023|9.014509|5.665779|4.970049|5.673524|8.887771|7.106796|0.237624|5.279903|0.159655|4.327739|4.768124|2.971359|3.163606|3.908152|3.726367|4.002998|4.879696|4.900870|6.111055|3.797916|4.337447|4.632347|3.035266|3.569422|7.643835|3.346817|2.812825|4.992993|3.250336|0.500000| |8.899066|17.745053|8.958174|5.666442|4.970573|5.604131|4.099207|0.116710|3.438015|0.099192|3.279650|3.760005|2.350929|2.378557|2.731557|2.583538|2.754769|3.309812|3.488460|4.695209|2.915248|3.559743|3.364707|2.207330|2.684667|13.518475|4.894511|4.111217|7.588810|4.384261|0.216083|0.500000| |4.974782|5.636089|8.865496|17.761584|8.969937|5.637205|4.056270|0.097045|3.535694|0.089470|3.912448|4.208472|2.656667|2.602112|2.883728|2.635968|2.843365|3.674459|3.685753|4.726865|3.897653|5.223727|3.420703|2.199054|2.645892|12.441232|7.400474|4.665704|6.914931|5.517896|0.107879|0.124167|0.500000| |5.662851|4.971915|5.676446|9.021380|17.753947|8.885625|6.764199|0.139105|5.592185|0.125642|6.191621|5.784933|3.658989|3.728064|4.350815|3.844315|4.229055|6.207663|5.398757|6.100101|7.336401|9.348913|4.724667|2.987703|3.454472|7.480555|3.927994|2.990970|4.812550|3.660520|0.124031|0.107888|0.220491|0.500000| |4.279747|3.608146|3.677525|4.541771|6.181620|5.868255|6.486819|0.135043|8.769285|0.175174|17.458681|12.179276|7.062169|6.414694|6.850207|4.816196|4.486538|5.475276|4.037490|4.498641|6.325912|8.329801|4.693989|3.668550|4.150471|5.308816|2.796494|2.308162|3.871680|2.858663|0.105876|0.084535|0.116525|0.206667|0.500000| |5.447245|4.547649|4.458091|5.180691|6.680880|6.956546|6.591382|0.145678|8.825041|0.219272|17.625116|12.587352|5.704886|5.005557|5.563628|4.089327|3.840548|4.653457|3.714474|4.274396|4.583303|5.709758|4.127177|3.223829|3.722613|6.267722|3.160487|2.593866|4.434022|3.112062|0.132393|0.105072|0.124643|0.179950|0.301125|0.500000| |3.341139|2.964923|2.936294|3.270742|3.807848|3.867376|4.120475|0.100081|5.814665|0.155602|9.367953|25.939016|9.394167|5.775646|5.083744|3.645135|3.181302|3.417916|2.769698|3.269238|3.526181|4.682802|3.535889|3.111829|3.711099|4.502455|2.379014|2.058287|3.555742|2.548916|0.087838|0.073537|0.085392|0.110521|0.211264|0.231516|0.500000| |2.782845|2.442677|2.430441|2.754344|3.278224|3.311586|3.831875|0.092943|5.245745|0.127369|6.605063|12.185277|17.408605|9.037763|6.057388|4.327676|3.590376|3.597834|2.823129|3.293093|3.959787|5.491826|3.990840|3.804302|4.525011|3.758307|2.019126|1.759852|3.008300|2.228981|0.074175|0.060878|0.073391|0.100792|0.193045|0.140098|0.224674|0.500000| |2.712111|2.367101|2.283399|2.486990|2.903525|3.082720|3.607227|0.092385|5.085951|0.138706|5.709347|12.511086|17.539063|8.946331|5.900439|4.228031|3.367026|3.237654|2.594359|3.063737|3.276482|4.318662|3.777712|3.927871|4.784185|3.559350|1.881687|1.665160|2.892769|2.093326|0.074753|0.060124|0.065085|0.084734|0.141635|0.128443|0.217308|0.302745|0.500000| |2.744635|2.331683|2.233455|2.463009|2.972248|3.220882|4.126829|0.106012|5.500095|0.135696|4.992892|7.611772|8.661948|17.694020|9.144062|7.140498|4.926849|4.162894|3.168633|3.645448|4.220723|5.429151|5.369639|7.060708|7.990021|3.443349|1.815752|1.596745|2.749029|2.020799|0.076334|0.058793|0.064148|0.088687|0.135897|0.108646|0.126435|0.209495|0.210755|0.500000| |2.912684|2.436023|2.263426|2.423023|2.894516|3.290242|4.269570|0.124795|3.881530|0.098532|3.072472|3.791049|2.973053|3.848641|4.668362|7.290997|9.418634|5.631381|5.143062|6.098419|4.646714|5.310829|26.004721|7.682738|8.979064|3.489141|1.808063|1.595485|2.738454|2.025203|0.084018|0.062194|0.061972|0.082640|0.085559|0.076103|0.067879|0.077771|0.075327|0.109449|0.500000| |3.403161|2.821522|2.613817|2.803914|3.375625|3.869168|4.883763|0.143251|3.930161|0.098437|3.121129|3.677997|2.753588|3.398000|4.231374|5.856924|9.326894|7.150150|8.128562|9.803662|5.401260|5.873814|26.044157|5.071101|5.861368|3.978721|2.044281|1.783007|3.038591|2.254770|0.096928|0.071233|0.070905|0.094992|0.087839|0.079396|0.066524|0.072559|0.068790|0.091773|0.314935|0.500000| |3.820121|4.792368|7.111456|6.821339|4.619747|3.748605|2.912297|0.074159|2.680850|0.071692|2.951665|3.438136|2.175484|2.085555|2.246718|2.063968|2.166830|2.608473|2.635839|3.494415|2.660972|3.571044|2.670341|1.787364|2.198720|16.512619|17.529324|8.986244|11.584839|9.242765|0.088712|0.120354|0.227419|0.114749|0.083524|0.094984|0.071770|0.059778|0.055171|0.052215|0.049665|0.055393|0.500000| |3.807327|4.781683|7.054969|6.700651|4.563603|3.723183|2.895223|0.074496|2.547244|0.067425|2.680784|3.095921|2.010514|1.985098|2.170613|2.055738|2.217740|2.697786|2.865961|3.932762|2.738388|3.653912|2.787594|1.781375|2.193330|16.564222|17.533288|8.821785|10.581458|10.111286|0.088597|0.120559|0.221179|0.113215|0.076743|0.083163|0.063148|0.055275|0.050891|0.050205|0.051468|0.058912|0.300962|0.500000| |2.637061|3.134229|3.920038|3.745083|2.961330|2.570314|2.144707|0.056256|1.961760|0.052627|2.070782|2.497958|1.654311|1.619332|1.729124|1.648139|1.750007|2.037118|2.139740|2.957418|2.082152|2.829609|2.240884|1.466559|1.836319|8.830319|7.382539|9.235398|10.852714|26.089499|0.064934|0.084580|0.118383|0.077400|0.059107|0.063000|0.051632|0.045867|0.042640|0.041626|0.042139|0.047154|0.179296|0.228413|0.500000| |2.404350|2.869726|3.403666|3.104141|2.531718|2.282455|1.931698|0.051461|1.790745|0.048841|1.880707|2.310161|1.528416|1.489912|1.583018|1.507950|1.584619|1.812210|1.890871|2.612137|1.822041|2.455106|2.033467|1.355261|1.707772|7.799539|5.729570|9.455381|13.731176|26.030663|0.060509|0.080611|0.093043|0.065598|0.052780|0.057350|0.047909|0.042096|0.039832|0.038395|0.038569|0.042690|0.142259|0.150195|0.311983|0.500000| 1242.563112 -7819.441074 3042.729015 -166.602667 -3700.751613 2456.555207 -1244.196406 2.001314 3D3A400000000020 4432A8262E0F4DBC 43B85E3C510EC392 41750D3400000002 37A16C2614EA0800 427C7EED28021FFE