Version2.1 2021-01-27T08:34:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1=NC(=O)[C@@H]2C(=C1)OC(=C([C@]23c4ccccc4N(C3=O)Cc5cccc(c5)F)C#N)N C39918924 RHF 6-31G(d) (6D,7F) CC1=NC(=O)[C@@H]2C(=C1)OC(=C([C@]23c4ccccc4N(C3=O)Cc5cccc(c5)F)C#N)N C01[X(C24H17F1N4O3)] 141 C1 514 N#CC1=C(N)OC2=CC(=NC(=O)[C@H]2[C@]21c1ccccc1N(C2=O)Cc1cccc(c1)F)C N#CC1=C(N)OC2=CC(=NC(=O)[C@H]2[C@]21c1ccccc1N(C2=O)Cc1cccc(c1)F)C CC1=NC(=O)[C@@H]2C(=C1)OC(=C(C#N)[C@@]23C(=O)N(Cc4cccc(F)c4)c5ccccc35)N InChIKey=OSBHFOOSQYWBJK-GBXCKJPGSA-N InChI=1S/C24H17FN4O3/c1-13-9-19-20(22(30)28-13)24(17(11-26)21(27)32-19)16-7-2-3-8-18(16)29(23(24)31)12-14-5-4-6-15(25)10-14/h2-10,20H,12,27H2,1H3/t20-,24+/m0/s1 InChI=1/C24H17FN4O3/c1-13-9-19-20(22(30)28-13)24(17(11-26)21(27)32-19)16-7-2-3-8-18(16)29(23(24)31)12-14-5-4-6-15(25)10-14/h2-10,20H,12,27H2,1H3/t20-,24+/m0/s1 CC1=NC(=O)[C@@H]2C(=C1)OC(=C([C@]23c4ccccc4N(C3=O)Cc5cccc(c5)F)C#N)N 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|1.550191|1.748732|2.568549|2.166360|4.194690|2.243519|0.061392|1.975394|1.775778|3.472162|2.177586|2.559460|2.673163|2.820771|2.504308|2.554200|2.968372|3.553578|3.415307|5.074583|3.124769|5.289179|4.418120|6.816310|7.902714|13.742328|36.858105| |1.605339|1.809819|2.697011|2.278000|4.510049|2.295964|0.062641|1.994229|1.806473|3.437596|2.119859|2.491386|2.699031|2.883617|2.545567|2.624238|3.125615|3.838847|3.597228|5.380753|3.205829|5.395116|5.048610|7.979052|6.944711|8.047309|13.845825|36.858105| |1.795271|2.051520|3.114631|2.687900|5.476353|2.670164|0.072652|2.254222|2.027747|3.817864|2.345342|2.809034|3.170702|3.403686|2.903181|2.959306|3.587595|4.708408|4.481322|7.049160|3.938069|6.514977|7.600278|13.722176|7.944971|6.889570|7.892623|13.816503|36.858105| |1.486305|1.652135|2.455087|2.033810|4.012895|2.018691|0.055085|1.777526|1.634932|3.054925|1.856182|2.135529|2.308388|2.469513|2.236052|2.336154|2.763197|3.254459|2.994678|4.347893|2.669689|4.535176|3.939508|5.299267|4.675626|5.314998|8.163554|14.309663|8.176843|97.533100| |2.448328|3.000514|4.159141|3.738725|6.322566|5.016814|0.134057|4.555184|3.495150|9.318983|8.039590|13.331612|7.461068|5.928609|4.775847|3.799933|3.565969|3.971214|5.125817|7.310827|6.474396|10.056101|4.064340|3.816197|4.409152|3.618341|2.900931|2.723149|3.002712|5.158904|36.858105| |2.137793|2.547101|3.538300|3.098764|5.377546|3.887061|0.105969|3.582095|2.894321|7.197990|5.615509|7.419013|5.310432|4.696158|3.975956|3.385149|3.284685|3.656912|4.431251|6.388433|5.171649|8.452947|3.829313|3.855119|4.771858|4.061902|3.150090|2.851624|3.052801|5.358596|16.725470|53.358707| |2.712755|3.261007|4.133168|3.403809|5.321283|4.644098|0.126013|5.466360|4.232251|15.326277|14.086004|7.900407|5.014493|4.061704|3.840178|3.063141|2.699980|2.768891|3.304190|4.464169|3.934855|6.675863|2.681041|2.478028|2.673572|2.359739|2.030069|1.946240|2.104912|3.864076|6.758980|7.353872|53.358707| |17.648658|8.948278|10.456392|4.917276|7.349714|3.949084|0.099369|4.214493|5.542583|5.913850|2.783106|2.705270|3.121842|3.073561|3.159266|2.837454|2.549404|2.493894|2.711100|3.479554|2.737513|4.571637|2.268474|1.946594|1.829692|1.623006|1.529666|1.598508|1.793114|3.351850|2.259798|2.715167|3.272365|0.500000| |17.535661|8.924954|8.353947|4.411118|6.369027|4.006024|0.103629|4.743979|6.834686|6.818817|3.050865|2.818221|3.093666|2.907921|2.974651|2.598574|2.305986|2.266899|2.508913|3.271115|2.655068|4.517159|2.113807|1.835634|1.761943|1.568723|1.463632|1.507582|1.674500|3.145966|2.326797|2.780585|3.639217|0.298854|0.500000| |17.534737|8.928626|8.370051|4.426803|6.438949|3.957124|0.096306|4.702309|6.819204|6.740212|3.073904|2.885597|3.207999|3.210686|3.488416|3.085011|2.647392|2.509438|2.720842|3.398513|2.679288|4.401671|2.169156|1.896184|1.817373|1.620953|1.515733|1.563116|1.734965|3.263618|2.388292|2.853870|3.645297|0.299031|0.302296|0.500000| |7.035992|8.613602|7.686590|4.908032|6.687170|5.521215|0.133097|9.104214|17.753653|13.180232|4.925682|4.102116|4.211699|3.806132|3.994682|3.215319|2.705699|2.635232|3.023350|3.857051|3.244514|5.363456|2.368191|2.070728|2.044328|1.803609|1.642609|1.659732|1.838102|3.401415|3.169333|3.645339|5.653438|0.140742|0.194860|0.195366|0.500000| |3.748347|4.720666|6.195880|5.024115|7.721955|5.677270|0.120496|6.085772|5.437657|9.757030|5.388515|5.779919|6.492441|8.912180|17.704603|8.888450|5.641160|4.909727|5.636154|5.855607|4.423656|6.336492|3.281456|2.907595|2.888593|2.491347|2.227238|2.242061|2.512736|4.482546|4.575637|5.137382|5.791255|0.093169|0.090778|0.109285|0.133681|0.500000| |2.895463|3.286211|4.554858|3.540232|6.081544|3.517478|0.081888|3.469059|3.350393|5.707196|3.253459|3.570439|4.002666|5.668032|8.894391|17.729093|8.923757|5.619425|4.975587|4.971568|3.340918|4.922306|3.033998|2.833768|2.755952|2.466479|2.289825|2.338929|2.578025|4.772877|3.281659|4.052055|3.865262|0.076675|0.070413|0.085711|0.086358|0.214515|0.500000| |2.359942|2.666461|3.918900|3.172565|5.954244|3.046074|0.074040|2.777616|2.620019|4.572021|2.688280|3.094844|3.581323|4.978448|5.644509|8.943664|17.718769|8.939586|5.696124|5.620245|3.391352|5.000724|3.686552|3.595582|3.328855|2.996660|2.884007|3.058917|3.413636|6.249811|3.020594|3.888125|3.222738|0.064779|0.058358|0.067027|0.066547|0.124156|0.215763|0.500000| |2.271995|2.646898|4.059802|3.535656|7.177876|3.403818|0.085311|2.865932|2.591544|4.695261|2.841799|3.469632|4.231308|5.612945|4.913734|5.617838|8.871940|17.755812|8.881395|9.215785|4.632712|6.647779|6.616135|6.499652|5.211402|4.280893|4.092331|4.655913|5.929143|8.799563|3.487340|4.526581|3.343180|0.062739|0.056959|0.062110|0.064261|0.106844|0.123832|0.215170|0.500000| |2.251998|2.695701|4.246717|3.988394|8.617340|4.020949|0.115401|3.083745|2.660212|5.073290|3.117319|3.894891|4.785955|4.450503|3.406214|3.129013|3.486448|4.633963|5.690038|12.753011|7.678257|14.056668|17.629756|8.898628|6.422678|4.518330|3.995357|4.455475|6.206740|8.064664|3.910389|5.014279|3.618337|0.062042|0.058476|0.058615|0.064734|0.082610|0.073906|0.085259|0.133839|0.500000| |2.328602|2.759744|4.433928|4.081807|9.257832|3.796045|0.101706|2.965822|2.640394|4.756636|2.847510|3.495793|4.470633|4.798717|3.768835|3.663292|4.390827|6.325925|6.912513|12.537978|6.083362|9.385752|17.571259|8.873290|5.595452|4.193593|3.977900|4.796277|7.323552|8.909273|3.421182|4.366085|3.301427|0.065143|0.059213|0.061223|0.064181|0.088064|0.085036|0.107624|0.200027|0.303024|0.500000| |1.977570|2.334838|3.436032|3.079182|5.874192|3.458747|0.095274|2.905510|2.456406|5.198623|3.488259|4.556173|4.637614|4.538132|3.606597|3.339402|3.679561|4.695661|5.518834|9.561900|5.997403|9.756282|6.928579|8.892751|17.745040|8.943394|5.640497|4.991399|5.645491|8.326351|5.761885|8.746041|4.247111|0.053028|0.051769|0.053169|0.061720|0.087664|0.079164|0.090037|0.131492|0.173849|0.140700|0.500000| |1.592510|1.812828|2.617282|2.223043|4.183322|2.409213|0.066287|2.148342|1.893054|3.894579|2.530747|3.007248|2.954603|3.021998|2.664164|2.624815|2.913634|3.411924|3.490956|5.213007|3.393266|5.777910|4.082406|5.644338|8.941969|17.724498|8.933816|5.695956|4.961175|9.611416|3.672810|5.875526|3.274979|0.043002|0.042038|0.043363|0.048890|0.066734|0.065307|0.076310|0.100766|0.105583|0.096417|0.216501|0.500000| |1.430480|1.597596|2.326536|1.934381|3.705179|2.002294|0.054862|1.792219|1.624828|3.170596|1.978431|2.281889|2.346385|2.468252|2.240162|2.298784|2.632866|3.036445|2.899754|4.208968|2.671994|4.564022|3.537610|4.924764|5.613121|8.828135|17.742556|8.960713|5.639562|16.684715|2.580323|3.837810|2.546540|0.039218|0.037665|0.038999|0.042096|0.056075|0.058213|0.072204|0.095358|0.090923|0.090660|0.123722|0.212754|0.500000| |1.815856|2.061712|3.165691|2.707120|5.619671|2.605867|0.070787|2.195708|2.001876|3.663982|2.208625|2.607979|3.002211|3.238607|2.795421|2.876442|3.501437|4.529423|4.224608|6.495535|3.682500|6.119424|6.996065|8.834476|5.627903|4.961491|5.648368|8.983323|17.720442|16.824315|2.703976|3.667713|2.686847|0.050906|0.046887|0.048586|0.050299|0.067380|0.070037|0.093810|0.160376|0.163087|0.221961|0.123568|0.107678|0.124748|0.500000| 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