Version2.2 2021-02-11T09:30:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 18-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOCCCNC(=O)c1cccc(c1)Nc2cc(ncn2)c3cccc(c3)F C33261046 RHF 6-31G(d) (6D,7F) CCOCCCNC(=O)c1cccc(c1)Nc2cc(ncn2)c3cccc(c3)F C01[X(C22H23F1N4O2)] 150 C1 481 CCOCCCNC(=O)c1cccc(c1)Nc1ncnc(c1)c1cccc(c1)F CCOCCCNC(=O)c1cccc(c1)Nc1ncnc(c1)c1cccc(c1)F CCOCCCNC(=O)c1cccc(Nc2cc(ncn2)c3cccc(F)c3)c1 InChIKey=QWZGNMYRVNYQOD-UHFFFAOYSA-N InChI=1S/C22H23FN4O2/c1-2-29-11-5-10-24-22(28)17-7-4-9-19(13-17)27-21-14-20(25-15-26-21)16-6-3-8-18(23)12-16/h3-4,6-9,12-15H,2,5,10-11H2,1H3,(H,24,28)(H,25,26,27) InChI=1/C22H23FN4O2/c1-2-29-11-5-10-24-22(28)17-7-4-9-19(13-17)27-21-14-20(25-15-26-21)16-6-3-8-18(23)12-16/h3-4,6-9,12-15H,2,5,10-11H2,1H3,(H,24,28)(H,25,26,27)/f/h24,27H CCOCCCNC(=O)c1cccc(c1)Nc2cc(ncn2)c3cccc(c3)F C01[X(C22H23F1N4O2)] 150 C01 481 CCOCCCNC(=O)c1cccc(c1)Nc1ncnc(c1)c1cccc(c1)F CCOCCCNC(=O)[C]1[CH][CH][CH][C]([CH]1)N[C]1[N][CH][N][C]([CH]1)[C]1[CH][CH][CH][C]([CH]1)F CCOCCCNC(=O)[C]1[CH][CH][CH][C]([CH]1)N[C]2[CH][C]([N][CH][N]2)[C]3[CH][CH][CH][C](F)[CH]3 InChIKey=QWZGNMYRVNYQOD-UHFFFAOYSA-N InChI=1S/C22H23FN4O2/c1-2-29-11-5-10-24-22(28)17-7-4-9-19(13-17)27-21-14-20(25-15-26-21)16-6-3-8-18(23)12-16/h3-4,6-9,12-15H,2,5,10-11H2,1H3,(H,24,28)(H,25,26,27) InChI=1/C22H23FN4O2/c1-2-29-11-5-10-24-22(28)17-7-4-9-19(13-17)27-21-14-20(25-15-26-21)16-6-3-8-18(23)12-16/h3-4,6-9,12-15H,2,5,10-11H2,1H3,(H,24,28)(H,25,26,27)/f/h24,27H 2381.6406567540 -1313.4865785 1-A 28273.1849 104 377 481 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.31190 -20.55892 -20.52086 -15.60683 -15.58133 -15.55764 -15.55473 -11.34578 -11.34244 -11.32763 -11.30962 -11.30347 -11.29048 -11.27601 -11.27336 -11.26010 -11.25840 -11.24802 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161.227365 51.053070 19 6 7 16 3 |36.858105| |12.566205|36.858105| |8.049073|13.628365|73.516695| |5.208584|8.103774|24.290104|36.858105| |4.041992|5.206229|14.330685|12.536281|36.858105| |3.126471|3.908831|9.082075|7.536888|12.495471|36.858105| |2.664746|3.133893|7.047761|5.014050|7.800652|13.130622|53.358707| |2.261463|2.616291|5.584510|3.847413|5.124928|7.801475|19.117039|36.858105| |2.163781|2.528285|5.250479|3.666163|4.511822|6.911810|11.561097|15.858972|73.516695| |2.000444|2.241350|4.700939|3.060835|3.929307|5.028524|10.682444|12.665038|14.316076|36.858105| |2.004817|2.199988|4.642834|2.917088|3.777220|4.379043|8.918628|7.509264|9.467333|13.707538|36.858105| |1.774877|1.912649|3.947015|2.418842|2.988641|3.330996|6.071827|5.020795|7.164949|7.953372|13.772918|36.858105| |1.608691|1.735631|3.520575|2.165898|2.597789|2.944369|5.143026|4.465219|6.807334|6.894072|7.944198|13.775736|36.858105| |1.605374|1.754458|3.542682|2.220688|2.642487|3.115072|5.411959|5.072023|8.067648|7.929518|6.843444|7.915194|13.708163|36.858105| |1.769074|1.967984|4.019286|2.587370|3.141159|3.922120|7.150462|7.718926|11.987678|13.733238|7.905774|6.870973|7.944151|13.730982|36.858105| |1.447546|1.574167|3.125892|1.945065|2.246743|2.611077|4.286033|3.870402|6.594982|5.131570|4.543335|5.182627|7.940124|13.501429|7.760747|53.358707| |1.397756|1.524014|2.998728|1.870740|2.124303|2.475385|3.934898|3.500751|6.187217|4.262353|3.670630|3.932091|5.249336|7.618952|6.113873|19.035911|36.858105| |1.268179|1.372869|2.670175|1.648698|1.838904|2.101593|3.249117|2.799554|5.014758|3.263928|2.929233|3.162763|4.043246|5.091990|4.259984|10.866488|13.565282|36.858105| |1.223049|1.324613|2.555428|1.576725|1.734255|1.974544|2.983253|2.526789|4.593109|2.823642|2.524903|2.651492|3.216676|3.913109|3.536119|7.168650|8.035776|13.861740|36.858105| |1.278568|1.393138|2.685834|1.668439|1.828298|2.099654|3.141089|2.655760|4.876720|2.891532|2.530990|2.583360|3.050847|3.750635|3.592203|6.364991|7.025368|8.057110|14.234040|53.358707| |1.401177|1.538763|2.994962|1.881096|2.087857|2.444502|3.710451|3.200686|5.870382|3.501849|2.960213|2.963091|3.505832|4.518773|4.501542|7.408814|8.497636|7.241486|8.476942|19.825680|36.858105| |1.479959|1.627956|3.209151|2.024675|2.298508|2.727085|4.304518|3.852376|6.902608|4.487871|3.680548|3.715227|4.605754|6.573950|6.376824|11.187093|14.439632|8.027699|7.015332|10.981052|14.426086|53.358707| |1.116947|1.201948|2.298763|1.405891|1.527975|1.713437|2.549120|2.116393|3.851561|2.324538|2.127431|2.239339|2.648245|3.060451|2.791481|5.299544|5.057048|7.595486|12.784469|10.773376|5.293857|6.167460|36.858105| |1.079362|1.162437|2.207261|1.349650|1.450145|1.622202|2.373644|1.953022|3.596035|2.090925|1.906734|1.970941|2.269639|2.600558|2.457874|4.284266|3.940640|5.126736|7.646231|9.176538|4.626846|5.177885|13.689454|36.858105| |1.000980|1.072338|2.024906|1.229674|1.312284|1.452139|2.109115|1.714486|3.146953|1.824542|1.687958|1.748632|1.986934|2.220871|2.100254|3.573430|3.120944|3.902863|5.057634|6.179640|3.466877|4.071333|7.915453|13.763192|36.858105| |0.960705|1.023979|1.934471|1.168228|1.249351|1.372466|2.002098|1.620206|2.946335|1.740872|1.634080|1.714243|1.952291|2.142656|1.991920|3.453349|2.929652|3.695500|4.446941|5.165544|3.024933|3.706141|6.818427|7.911860|13.751835|36.858105| |0.987746|1.051653|1.997071|1.205396|1.299466|1.428122|2.106573|1.712097|3.086288|1.871210|1.768315|1.883583|2.179817|2.382063|2.160749|3.929756|3.320794|4.382020|5.062436|5.439411|3.204161|4.035942|7.980858|6.946345|8.041177|13.833867|36.858105| |1.061994|1.135192|2.169422|1.316389|1.431520|1.587083|2.367564|1.947258|3.501465|2.160160|2.024161|2.170761|2.571485|2.869094|2.553597|4.940595|4.357840|6.371569|7.589912|7.107632|4.030913|5.088421|13.691790|7.934700|6.881232|7.894390|13.842516|36.858105| |0.944877|1.000901|1.898818|1.139388|1.227858|1.338213|1.974772|1.592869|2.850485|1.746536|1.675829|1.801124|2.071779|2.210378|1.990119|3.587662|2.908819|3.683653|3.938174|4.367785|2.704347|3.513115|5.298987|4.676498|5.314157|8.162375|14.310523|8.185246|97.533100| |17.572031|8.863430|12.886551|4.826465|3.961320|3.052947|3.608636|2.252269|3.809906|2.007167|2.036221|1.804869|1.624157|1.608307|1.765406|1.967678|1.385875|1.257926|1.206991|1.707324|1.372045|1.982705|1.103187|1.062877|0.986797|0.950072|0.979273|1.052780|2.113318|0.500000| |17.571588|8.862853|12.884990|4.826293|3.958602|3.054294|3.608001|2.239595|3.766875|2.002761|2.020894|1.797087|1.626485|1.615841|1.771820|1.981652|1.407032|1.275607|1.230968|1.753560|1.413189|2.031041|1.123453|1.084022|1.004947|0.965313|0.993701|1.069109|2.140069|0.301096|0.500000| |17.549321|8.853306|10.226921|4.249225|3.357178|2.727089|3.194654|2.034751|3.503288|1.811940|1.806842|1.615745|1.478827|1.480740|1.623288|1.833681|1.307433|1.193952|1.156713|1.646037|1.317984|1.882026|1.061808|1.030394|0.958897|0.920200|0.943145|1.010126|2.031293|0.300388|0.300390|0.500000| |8.843936|17.486785|16.557203|7.275631|4.761236|3.769541|4.099485|2.563473|4.484545|2.184013|2.128901|1.852732|1.688995|1.715021|1.927325|2.102414|1.495138|1.351005|1.303499|1.861841|1.506010|2.166308|1.185520|1.149040|1.061483|1.013190|1.038857|1.119499|2.224395|0.211845|0.173301|0.212508|0.500000| |8.843643|17.485284|16.556420|7.276071|4.756949|3.772342|4.098784|2.544980|4.415128|2.178436|2.111511|1.844391|1.691661|1.724205|1.935735|2.119519|1.521803|1.372978|1.333833|1.922217|1.560884|2.229769|1.210763|1.175873|1.084156|1.031725|1.056122|1.139184|2.255644|0.173302|0.211837|0.212493|0.301571|0.500000| |4.758410|7.270351|16.553274|17.478702|8.836504|6.855737|6.306272|3.737630|6.582564|2.949756|2.781326|2.316999|2.091101|2.158133|2.519510|2.589684|1.829739|1.620348|1.549762|2.224986|1.833688|2.680584|1.386413|1.334911|1.218451|1.156860|1.191088|1.297858|2.532764|0.126440|0.116617|0.112587|0.219262|0.177448|0.500000| |4.757016|7.261576|16.558543|17.475989|8.829473|6.880957|6.311301|3.683906|6.371647|2.938355|2.745302|2.302532|2.097541|2.177785|2.539911|2.623089|1.880016|1.659218|1.601924|2.330805|1.936008|2.804786|1.427594|1.377741|1.253283|1.184889|1.217579|1.329144|2.579777|0.116593|0.126477|0.112524|0.177071|0.218969|0.301513|0.500000| |4.008256|4.885436|13.164704|8.956778|17.519655|8.827331|9.617895|4.723894|7.172614|3.844970|3.798843|3.045054|2.632542|2.644174|3.091235|3.056341|2.127274|1.839665|1.737405|2.498106|2.099257|3.143204|1.529706|1.448155|1.310411|1.249657|1.302362|1.435930|2.772392|0.107569|0.114958|0.091924|0.117796|0.127702|0.174183|0.212718|0.500000| |3.987431|4.863340|13.046468|8.924112|17.555519|8.859050|9.677659|4.869033|7.521230|3.887947|3.908885|3.086123|2.626468|2.617220|3.066499|3.012153|2.060931|1.791474|1.675397|2.375085|1.976129|2.980294|1.482508|1.401562|1.273157|1.219064|1.272363|1.399423|2.718746|0.114407|0.106851|0.091576|0.127509|0.117310|0.212978|0.173824|0.302696|0.500000| |2.995935|3.764200|8.342449|6.834098|8.822999|17.621341|12.608092|7.243990|13.223800|4.670956|4.016655|3.114584|2.794886|2.986230|3.758308|3.454159|2.406228|2.060879|1.936871|2.789018|2.363837|3.570826|1.689454|1.606288|1.441354|1.361102|1.412199|1.564457|2.976690|0.082131|0.079294|0.073672|0.105702|0.099866|0.203659|0.169406|0.173100|0.211893|0.500000| |3.008412|3.784904|8.388848|6.888964|8.814561|17.518256|12.373502|6.761239|11.571189|4.574628|3.876817|3.058669|2.791720|3.016569|3.791315|3.512654|2.508915|2.132016|2.032297|2.991804|2.580889|3.854861|1.758771|1.676698|1.495429|1.403203|1.452267|1.614254|3.044512|0.079544|0.082484|0.073967|0.100325|0.106425|0.170251|0.206710|0.210013|0.173241|0.303740|0.500000| |2.677327|3.074440|6.977872|4.692072|7.359980|9.067227|26.072537|9.431887|10.955714|7.477976|7.216028|4.861659|3.957098|3.989395|5.012950|4.257275|2.849853|2.355310|2.156748|3.078818|2.663789|4.215459|1.846114|1.710304|1.523156|1.453195|1.535561|1.726317|3.252753|0.074133|0.075427|0.065087|0.080313|0.081968|0.115638|0.120918|0.215879|0.190609|0.181390|0.200743|0.500000| |2.197641|2.404888|5.177934|3.220410|4.319031|4.757472|9.752524|6.885923|8.716359|8.872583|17.732607|8.937517|5.654268|4.938194|5.626742|4.923539|3.046528|2.514764|2.215035|3.038221|2.572884|4.199144|1.901358|1.725646|1.543351|1.496507|1.608117|1.817036|3.447701|0.062600|0.061554|0.054420|0.064341|0.063211|0.084533|0.082101|0.120996|0.129568|0.119344|0.111903|0.234348|0.500000| |1.744066|1.852903|3.810811|2.287306|2.796581|2.993923|5.246316|4.080605|5.980331|5.649079|8.920330|17.722349|8.941250|5.640544|4.951512|5.726300|3.320515|2.788579|2.372469|3.128438|2.578635|4.252734|2.049007|1.812876|1.628459|1.610434|1.770115|2.015533|3.853858|0.049599|0.049228|0.044108|0.049742|0.049369|0.060731|0.060104|0.079867|0.081489|0.077880|0.076133|0.118483|0.215443|0.500000| |1.489446|1.591240|3.193826|1.939317|2.282473|2.530274|4.254919|3.565803|5.616442|4.961679|5.650035|8.927206|17.700163|8.911883|5.648374|9.966996|4.979062|4.089175|3.214887|4.032120|3.287444|5.678706|2.698054|2.282386|2.015034|2.010508|2.278896|2.691768|4.940316|0.041815|0.041913|0.038232|0.043031|0.043139|0.052092|0.052317|0.064521|0.064236|0.067089|0.067187|0.091063|0.124358|0.215879|0.500000| |1.738641|1.950363|3.940933|2.566857|3.041753|3.886105|6.654340|7.251864|13.351523|8.965854|5.650600|4.959521|5.646865|8.895605|17.822857|9.571940|6.478750|4.489210|3.837513|5.486620|5.249905|10.190990|2.974855|2.651624|2.234595|2.083661|2.233998|2.646167|4.561182|0.047879|0.048166|0.044565|0.053353|0.053752|0.070103|0.071049|0.082135|0.081007|0.105667|0.107979|0.124321|0.124205|0.107646|0.124068|0.500000| |1.369991|1.478410|2.920951|1.798627|2.061830|2.350793|3.807397|3.341746|5.696748|4.322790|4.078396|4.868042|7.443542|9.325576|5.845040|26.080303|9.516587|7.620749|4.935764|5.651696|4.491620|8.149969|3.866471|3.079567|2.618449|2.592399|3.015295|3.793707|6.315012|0.038154|0.038260|0.035509|0.040374|0.040499|0.049022|0.049270|0.057229|0.056981|0.063847|0.064048|0.077626|0.092500|0.114945|0.221870|0.146658|0.500000| |1.215087|1.308180|2.539282|1.557096|1.733615|1.959404|3.025977|2.582427|4.598111|3.025533|2.795304|3.087072|3.962687|4.715379|3.837677|9.855137|8.822766|17.763667|8.876524|7.756559|5.145208|7.765497|6.899779|4.681053|3.787291|3.782927|4.714749|6.921817|9.222932|0.033621|0.033913|0.031814|0.035835|0.036189|0.042637|0.043253|0.048090|0.047354|0.053637|0.054629|0.061107|0.067101|0.076916|0.115981|0.108598|0.228209|0.500000| |1.452413|1.603844|3.114240|1.967049|2.166591|2.548614|3.795238|3.224939|5.972743|3.383719|2.840245|2.768598|3.154142|3.949072|4.157464|5.965452|5.950534|5.140270|5.924770|12.774259|17.714714|12.759148|4.294369|4.038863|3.139575|2.720353|2.805794|3.376769|5.399884|0.039258|0.040740|0.037981|0.043499|0.045539|0.053072|0.056926|0.060663|0.056223|0.068058|0.076357|0.075416|0.069665|0.067336|0.081265|0.136056|0.102306|0.110758|0.500000| |1.115199|1.206647|2.288543|1.406451|1.506008|1.695305|2.463759|2.031078|3.778089|2.143793|1.929508|1.965334|2.242807|2.600409|2.518673|4.207749|3.914131|4.780973|7.119662|10.352855|5.128164|5.432590|8.939764|17.774904|8.908731|5.636385|4.994588|5.654439|8.330609|0.030409|0.031085|0.029587|0.033147|0.034028|0.038668|0.040091|0.041703|0.040194|0.046674|0.049070|0.049051|0.048581|0.049935|0.061686|0.076847|0.081974|0.116243|0.128516|0.500000| |0.974787|1.044212|1.962636|1.190810|1.262023|1.392926|2.004529|1.619826|2.987190|1.702330|1.573800|1.616058|1.813026|2.017874|1.937270|3.179542|2.737936|3.280686|4.121357|5.361957|3.117150|3.654947|5.638974|8.935273|17.725058|8.940010|5.694019|4.956876|9.613177|0.026650|0.027159|0.026012|0.028751|0.029394|0.032834|0.033805|0.034960|0.033952|0.038492|0.039970|0.040122|0.040242|0.041915|0.050746|0.057443|0.064266|0.087828|0.080834|0.214967|0.500000| |0.911516|0.968521|1.823033|1.096556|1.167345|1.274502|1.849358|1.485786|2.699470|1.587293|1.499793|1.570730|1.769666|1.918784|1.793577|3.037229|2.519352|3.071804|3.555861|4.270455|2.589070|3.213043|4.925877|5.617185|8.832781|17.742181|8.960684|5.642451|16.695083|0.025052|0.025434|0.024308|0.026643|0.027104|0.030196|0.030877|0.032429|0.031695|0.035157|0.036146|0.037317|0.038416|0.041274|0.050677|0.051864|0.063513|0.087928|0.065846|0.123559|0.212952|0.500000| |1.078716|1.150537|2.207743|1.336786|1.463570|1.618711|2.439167|2.007764|3.569119|2.267306|2.150842|2.351304|2.833786|3.117331|2.689818|5.480201|4.675415|6.921104|6.908650|6.467553|3.902402|5.195926|8.810160|5.621457|4.960691|5.657908|9.020540|17.757054|16.897012|0.029783|0.030202|0.028431|0.031470|0.031965|0.036534|0.037327|0.040874|0.039916|0.044191|0.045441|0.049683|0.053328|0.060829|0.084281|0.075914|0.121448|0.235267|0.090105|0.123727|0.107666|0.124994|0.500000| 1311.879911 -7837.535780 3006.333832 -175.805416 -3695.127453 2381.640828 -1313.486625 2.001225 3D2B000000000002 44420E06E27340F9 43C638A603040132 416CDF2000000000 B7C5C72F9A2489FF 42FE89A553E4547C