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InChI=1/C25H21FN6O4/c1-33-17-8-13(9-18(34-2)23(17)35-3)22-20-19(15(10-27)24(28)36-25(20)32-31-22)16-11-29-30-21(16)12-4-6-14(26)7-5-12/h4-9,11,19H,28H2,1-3H3,(H,29,30)(H,31,32)/t19-/m1/s1/f/h29,31H COc1cc(cc(c1OC)OC)c2c3c(n[nH]2)OC(=C([C@@H]3c4c[nH]nc4c5ccc(cc5)F)C#N)N C01[X(C25H21F1N6O4)] 165 C01 582 N#CC1=C(N)Oc2c([C@H]1c1c[nH]nc1c1ccc(cc1)F)c([nH]n2)c1cc(OC)c(c(c1)OC)OC N#CC1=C(N)O[C@@H]2[C@H]([C@H]1c1c[nH]nc1c1ccc(cc1)F)[C@@H](NN2)c1cc(OC)c(c(c1)OC)OC COc1cc(cc(OC)c1OC)[C@@H]2NN[C@@H]3OC(=C(C#N)[C@@H]([C@H]23)c4c[nH]nc4c5ccc(F)cc5)N InChIKey=YQUGNYDFUYJBCF-ICQAOKEUSA-N InChI=1S/C25H25FN6O4/c1-33-17-8-13(9-18(34-2)23(17)35-3)22-20-19(15(10-27)24(28)36-25(20)32-31-22)16-11-29-30-21(16)12-4-6-14(26)7-5-12/h4-9,11,19-20,22,25,31-32H,28H2,1-3H3,(H,29,30)/t19-,20-,22+,25-/m1/s1 InChI=1/C25H25FN6O4/c1-33-17-8-13(9-18(34-2)23(17)35-3)22-20-19(15(10-27)24(28)36-25(20)32-31-22)16-11-29-30-21(16)12-4-6-14(26)7-5-12/h4-9,11,19-20,22,25,31-32H,28H2,1-3H3,(H,29,30)/t19-,20-,22+,25-/m1/s1/f/h29H 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C04166867 RHF 6-31G(d) (6D,10F) C1 488.160832 |X|Y|Z| 90.684627 74.146353 43.843146 66.554137 26 6 7 8 21 4 1 |36.858105| |13.609227|73.516695| |8.020258|25.214847|36.858105| |6.742794|14.023810|13.704381|36.858105| |4.524295|9.262028|7.941003|13.726710|36.858105| |3.793248|8.213633|6.846086|7.896132|13.748133|36.858105| |3.983741|9.405939|7.904674|6.842594|7.941840|13.701622|36.858105| |5.268452|14.624694|13.685766|7.900201|6.872852|7.900893|13.677861|36.858105| |4.708818|12.769838|8.013228|5.226377|4.619720|5.225700|8.008556|14.082467|73.516695| |4.155018|10.399656|5.956927|4.290526|3.861519|4.294880|5.971630|8.149070|24.065046|36.858105| |3.218578|7.316928|5.294719|4.622067|5.214767|7.894380|14.214690|8.230791|12.760054|5.887887|73.516695| |2.664081|5.717771|3.982900|3.793063|4.528474|6.748781|8.019914|5.263228|8.351141|4.196736|24.138423|36.858105| |3.700378|6.923430|5.077361|7.689644|12.881929|7.695748|5.078147|4.481835|6.044983|2.988241|6.929005|3.705532|36.858105| |3.034348|5.594250|3.884563|5.184892|7.294396|5.843773|4.137924|3.605650|5.124227|2.541681|6.067150|3.416618|13.870770|36.858105| |2.736148|4.886093|3.243140|4.197756|5.238452|4.300046|3.289138|2.974801|4.368250|2.233412|4.984229|2.821323|8.790578|13.596537|36.858105| |2.914773|5.117511|3.360552|4.418274|5.238769|4.133812|3.230408|3.001985|4.404106|2.292755|4.847934|2.687918|8.482006|8.412696|14.777741|53.358707| |3.550918|6.339342|4.351965|6.243502|7.739671|5.377444|4.025632|3.754863|5.287422|2.724697|5.750550|3.088616|14.184925|8.776931|9.270023|19.367377|53.358707| |3.781928|6.680024|4.496017|6.299071|6.928370|4.974488|3.933623|3.798545|5.387746|2.842296|5.630528|2.969572|9.094892|6.074507|6.367391|12.849446|26.107232|0.500000| |2.320964|4.117898|2.655347|3.259712|3.867571|3.393735|2.725823|2.483366|3.758204|1.938219|4.281443|2.466825|5.470930|7.813982|14.084654|11.285857|7.718725|0.124802|73.516695| |2.158524|3.877133|2.497601|2.984467|3.553416|3.265804|2.654779|2.389306|3.653528|1.868574|4.250890|2.492750|4.687320|6.919904|8.311180|7.442026|5.995962|0.100253|25.301186|36.858105| |2.264890|4.142757|2.712018|3.222587|3.943627|3.732866|2.994113|2.638853|4.006735|2.012412|4.796574|2.839660|5.026168|7.850374|7.037066|6.490084|5.815339|0.097140|14.263043|14.112447|36.858105| |2.700768|5.041542|3.433823|4.219544|5.547725|5.171157|3.888456|3.337075|4.885257|2.388622|5.973232|3.469977|7.164969|12.634798|7.466179|7.051935|7.072100|0.114675|11.345601|7.447471|12.447872|36.858105| |2.598579|4.986907|3.439088|4.067589|5.500089|5.792837|4.302755|3.506165|5.139784|2.507006|6.791217|4.125530|6.345634|8.939847|5.821578|6.020914|6.273682|0.105698|9.022407|5.846235|8.939735|17.577324|0.500000| |2.890581|5.344155|3.574709|4.287085|5.128406|4.685386|3.792715|3.414889|5.062310|2.412306|5.795667|3.227300|5.749026|7.546981|5.301923|5.650565|5.888355|0.100185|8.385063|5.315375|7.511842|12.557043|0.250554|36.858105| |2.969751|5.257468|3.375878|4.050794|4.420831|3.828540|3.241970|3.089539|4.668154|2.245049|4.953561|2.692543|4.979419|6.040143|4.888609|5.448744|5.551840|0.096222|7.973430|4.829251|5.896258|7.389084|0.155405|13.945587|36.858105| |2.988079|5.292593|3.302461|3.741160|3.864356|3.472820|3.111381|3.050251|4.733643|2.247628|4.830032|2.583628|3.977085|4.409429|3.674585|4.341566|4.534348|0.081919|6.066140|3.647960|4.337424|5.220623|0.124230|8.766659|14.261599|53.358707| |2.913554|5.037501|3.039442|3.372494|3.357433|3.014610|2.768114|2.780216|4.405867|2.113839|4.341180|2.308460|3.430719|3.697796|3.229695|3.926541|4.069447|0.074985|5.417115|3.205446|3.644758|4.155812|0.100943|6.062920|9.079094|26.117168|0.500000| |2.912676|5.378094|3.404621|3.698183|3.895074|3.721622|3.419726|3.291214|5.154737|2.399247|5.404851|2.896629|3.787253|4.123458|3.328823|3.949849|4.209450|0.076814|5.459042|3.331574|4.098606|5.112523|0.132196|8.458246|8.592138|19.550729|0.263665|53.358707| |2.862237|5.426245|3.591016|4.003043|4.564118|4.516673|3.943406|3.571527|5.428363|2.523900|6.200412|3.416223|4.490958|5.120670|3.862545|4.425600|4.741585|0.084599|6.229021|3.890667|5.139025|7.155536|0.192393|13.368109|8.682849|12.366701|0.174596|19.836959|36.858105| |2.638385|5.182724|3.447645|3.635609|4.205880|4.648230|4.267198|3.684556|5.735499|2.652394|7.147736|4.086168|3.917080|4.280962|3.303124|3.877814|4.191856|0.076483|5.365093|3.345142|4.337095|5.706401|0.182271|7.235923|5.211841|7.384492|0.120980|10.748612|12.832356|36.858105| |2.798046|5.675675|3.746378|3.691943|4.067478|4.664135|4.767014|4.208923|6.788034|3.028016|8.279648|4.480307|3.527904|3.586889|2.846226|3.480561|3.851505|0.072260|4.568829|2.747921|3.360406|4.277386|0.133442|5.120085|4.152155|6.162267|0.107159|8.669177|7.652247|13.677879|36.858105| |2.468534|5.047590|3.262972|3.124118|3.422796|4.068543|4.383391|3.818134|6.512284|2.991806|8.481013|4.833498|2.987185|3.011394|2.470257|3.065249|3.363593|0.064120|4.021365|2.413588|2.885704|3.489006|0.110969|3.851464|3.219583|4.659327|0.084244|6.008891|5.054666|7.881962|13.771394|36.858105| |2.149949|4.318353|2.780860|2.736458|3.072217|3.656823|3.759851|3.197548|5.411623|2.603745|7.426384|4.686585|2.794365|2.898920|2.412874|2.963260|3.185516|0.060447|4.005685|2.447817|2.944025|3.430026|0.112276|3.603233|2.972906|4.169676|0.075523|5.185925|4.486761|6.897822|8.021318|13.815071|36.858105| |2.068350|4.076690|2.642772|2.701905|3.115884|3.634100|3.489745|2.940431|4.822647|2.350514|6.570940|4.243447|2.961367|3.211748|2.660146|3.183931|3.356100|0.062625|4.490053|2.827928|3.514342|4.017247|0.135936|4.118041|3.274677|4.463247|0.079452|5.501208|5.034727|7.883272|6.871480|7.901048|13.836845|36.858105| |2.253474|4.392166|2.884024|3.047160|3.580040|4.040552|3.677026|3.111766|4.937679|2.370231|6.479509|3.997058|3.484940|3.937141|3.145700|3.655518|3.839550|0.070138|5.288483|3.407551|4.485918|5.374871|0.184785|5.799909|4.274028|5.735766|0.097904|7.336272|7.591758|13.695740|7.955326|6.866416|8.015428|13.740142|36.858105| |1.937747|3.885035|2.454191|2.381056|2.628780|3.109036|3.273849|2.835459|4.958124|2.461855|6.717291|4.321854|2.402011|2.461771|2.106670|2.628137|2.809723|0.054033|3.527829|2.135685|2.497229|2.815525|0.090362|2.887351|2.462138|3.439697|0.063704|4.115061|3.415637|4.654016|5.309343|8.159083|14.307155|8.164064|5.306041|97.533100| |2.003796|3.682215|2.368918|2.703399|3.198989|3.164950|2.659751|2.354108|3.667037|1.847221|4.409542|2.653341|3.745033|5.061679|4.613145|4.786541|4.425793|0.077323|9.318465|8.049183|13.333560|7.506552|0.192137|6.099052|4.947692|5.455133|0.095223|5.387349|4.875523|4.361498|3.317239|2.912753|3.076671|3.831057|4.911391|5.883746|36.858105| |1.822741|3.354658|2.129890|2.372811|2.745455|2.768599|2.400907|2.140129|3.395785|1.719013|4.068594|2.465038|3.089286|3.911563|3.618083|3.957584|3.712291|0.066425|7.198915|5.615871|7.416581|5.349739|0.146951|4.845459|4.116486|4.866830|0.087082|4.938192|4.305285|4.062848|3.141615|2.832320|3.067222|3.886516|4.809665|5.942532|16.710349|53.358707| |1.886780|3.365703|2.122812|2.469374|2.838364|2.657025|2.237920|2.042053|3.188242|1.649871|3.656966|2.151453|3.536324|4.644971|5.506358|5.759992|4.703299|0.082362|15.352853|14.040019|7.896762|4.972055|0.118721|4.032338|3.853288|4.209197|0.077958|3.860928|3.188357|2.816732|2.361607|2.118747|2.172398|2.500519|2.925068|4.344110|6.804781|7.392016|53.358707| |17.556354|16.425004|6.983714|6.731132|4.567732|3.718699|3.761430|4.723413|7.324282|3.827707|5.410400|2.569067|3.868496|3.107259|2.873989|4.306077|5.317783|0.120439|4.294682|2.203068|2.271748|2.680877|0.071150|2.789064|2.864618|3.808670|0.075507|3.653472|2.681934|2.463706|2.555333|2.272709|2.018037|1.965855|2.142285|4.111876|1.987625|2.448052|2.621639|0.500000| |17.566788|16.443836|7.086169|6.754609|4.606048|3.764271|3.819209|4.812416|7.494120|3.592949|5.482200|2.596854|3.872381|3.236116|2.894289|4.126429|4.964803|0.104463|4.371200|2.297510|2.424028|2.908978|0.076359|3.218042|3.410529|4.745317|0.095438|4.522533|3.181955|2.839658|2.977174|2.560679|2.218040|2.151587|2.384409|4.443257|2.138177|2.637718|2.721148|0.298781|0.500000| |17.651416|17.018680|5.891977|4.913726|3.625248|3.186799|3.413828|4.430033|7.649103|3.950861|5.124115|2.408077|3.059430|2.592035|2.372420|3.420213|4.038234|0.087506|3.655641|1.928435|2.015861|2.355947|0.063379|2.524746|2.604420|3.626393|0.073333|3.558404|2.536128|2.370398|2.537298|2.280061|1.991789|1.902602|2.046911|4.089422|1.811397|2.267009|2.327425|0.300118|0.299962|0.500000| |7.492986|12.536156|8.870968|17.775399|8.936108|5.640185|4.941034|5.623406|7.493213|3.621794|6.521464|3.137850|7.132269|5.000230|4.304336|6.402362|8.967830|0.189711|5.948353|2.994929|3.146315|3.981160|0.102317|4.106648|4.136480|5.151461|0.096935|4.843375|3.717836|3.255903|3.236217|2.745190|2.436556|2.434691|2.760074|4.806822|2.621708|3.127125|3.395087|0.226551|0.223744|0.146344|0.500000| |3.138232|6.520462|4.943859|5.641505|8.949342|17.789857|8.874960|5.624808|7.492004|3.633157|12.545847|7.507724|7.142894|6.175533|4.503187|5.658978|6.932671|0.127004|6.422268|3.552261|4.140755|5.728028|0.195777|4.745029|3.723770|4.509947|0.079434|4.859145|4.487264|4.796849|4.560806|4.100799|3.899447|4.027892|4.457832|7.440206|3.512401|4.154955|3.900084|0.086388|0.087242|0.075162|0.124454|0.500000| |3.554081|8.398335|5.177256|4.030672|3.850333|4.489544|6.282409|7.207301|16.440382|17.578566|12.081712|4.851707|3.011264|2.569938|2.261520|3.156973|3.740287|0.079566|3.491428|1.894829|2.039713|2.411848|0.071330|2.379394|2.181348|2.932252|0.055885|3.134651|2.468370|2.631647|2.965633|2.987625|2.662629|2.411210|2.401363|5.727257|1.873551|2.373722|2.277216|0.094194|0.087326|0.092592|0.094014|0.108250|0.500000| |4.751843|11.929463|6.254317|4.480980|3.848752|4.034523|5.189015|7.203921|16.440701|17.573169|8.449289|3.593470|3.010224|2.521016|2.249748|3.203277|3.836478|0.083504|3.455064|1.849561|1.966416|2.319324|0.066526|2.335041|2.208038|2.988777|0.057770|3.126109|2.395476|2.452420|2.730705|2.642639|2.328070|2.145169|2.193460|4.931171|1.789225|2.256644|2.225933|0.124193|0.108519|0.126657|0.107661|0.094363|0.298480|0.500000| |3.662385|8.628477|4.672270|3.534333|3.214477|3.536632|4.678799|5.911522|16.901829|17.633299|8.661441|3.684642|2.578993|2.249240|1.995628|2.770654|3.224402|0.068171|3.126056|1.708390|1.838032|2.150195|0.062601|2.193664|2.058445|2.841962|0.055054|3.047109|2.322617|2.457795|2.834162|2.859422|2.489823|2.221399|2.211730|5.391123|1.709537|2.186150|2.073875|0.092785|0.089477|0.100780|0.085668|0.085839|0.299723|0.299703|0.500000| |2.585864|5.439812|3.790338|3.744237|4.603435|6.786552|7.057706|4.767620|7.411177|3.598177|16.427536|17.599495|3.883586|3.738791|3.007367|3.783006|4.281790|0.081873|4.707720|2.738605|3.217273|4.006073|0.138749|3.715188|2.991835|3.895397|0.069935|4.465834|4.019269|5.107520|5.465577|5.925910|5.983252|5.525487|5.141557|11.561813|3.042977|3.846033|3.187698|0.068955|0.071569|0.064693|0.086899|0.227457|0.109750|0.087579|0.089339|0.500000| |2.581124|5.449119|3.791552|3.740343|4.580945|6.714428|7.018755|4.764259|7.382240|3.907548|16.436117|17.556996|3.869869|3.533347|2.968666|3.895702|4.478402|0.088455|4.587955|2.572300|2.878487|3.463919|0.113885|3.091176|2.593688|3.316961|0.060662|3.623980|3.135534|3.589949|3.732613|3.875176|3.868112|3.710515|3.582310|8.131582|2.648803|3.321167|3.018574|0.070658|0.069408|0.064597|0.086751|0.223683|0.128220|0.096346|0.094219|0.298518|0.500000| |2.408414|5.121201|3.413528|3.186907|3.628201|4.917727|5.894715|4.427415|7.633125|3.992555|17.008805|17.654093|3.063053|2.872133|2.438909|3.179203|3.582979|0.070992|3.871406|2.212406|2.494253|2.947391|0.095467|2.792608|2.379219|3.156297|0.058300|3.543480|2.994716|3.601541|4.033050|4.642787|4.630741|4.018353|3.602352|10.391572|2.383511|3.071613|2.649150|0.064293|0.064989|0.061618|0.075158|0.146550|0.129479|0.093638|0.101485|0.300354|0.299881|0.500000| |2.894014|4.980966|3.139741|3.821481|4.082084|3.441987|2.917629|2.818594|4.283962|2.100397|4.466897|2.430263|4.844967|5.884544|5.296376|5.939509|5.778215|0.099787|8.885980|5.156173|5.684098|6.338761|0.132306|8.576417|17.798943|12.309207|0.210428|8.050929|5.854611|4.055886|3.381582|2.736518|2.562347|2.804069|3.512265|4.893181|4.611470|5.206724|5.657809|0.079200|0.092337|0.070678|0.113134|0.093038|0.056742|0.058144|0.053529|0.073650|0.066119|0.060022|0.500000| |3.193621|6.542391|4.273036|4.079058|4.251168|4.671732|4.961468|4.719439|7.656703|3.286386|8.201283|4.117612|3.565332|3.499685|2.796396|3.482716|3.914205|0.074192|4.434913|2.611310|3.118073|3.978051|0.118114|4.911823|4.236429|6.561264|0.116093|9.205540|7.109553|8.923954|17.746338|8.947568|5.687289|4.953470|5.657670|9.613011|3.000909|3.830234|3.057657|0.079005|0.095710|0.080228|0.099144|0.119323|0.086761|0.082536|0.085475|0.130756|0.096524|0.103033|0.096171|0.500000| |2.472265|5.117341|3.233355|2.983328|3.162619|3.734321|4.257527|3.865560|6.977012|3.197970|8.546759|4.639965|2.717897|2.675209|2.236095|2.827546|3.119519|0.060395|3.635517|2.149406|2.508238|2.985441|0.092749|3.266021|2.833726|4.131817|0.076543|5.156852|4.107541|5.607934|8.861982|17.742995|8.952205|5.643561|4.950806|16.687997|2.508221|3.324759|2.593602|0.062674|0.070399|0.064284|0.072873|0.101758|0.087896|0.077044|0.086881|0.146083|0.102465|0.129903|0.068209|0.213754|0.500000| |1.867626|3.647284|2.338661|2.400173|2.757899|3.176650|3.035035|2.579841|4.268706|2.130203|5.760574|3.798287|2.679830|2.928826|2.495003|2.993003|3.104841|0.058160|4.294860|2.726101|3.329651|3.607603|0.120558|3.559292|2.900452|3.898160|0.070481|4.614541|4.089330|5.609295|4.953339|5.642705|8.959414|17.740360|8.853657|16.695207|3.742624|5.355754|3.351579|0.049754|0.053671|0.048000|0.060742|0.098973|0.061182|0.054355|0.056201|0.132374|0.095462|0.102432|0.070628|0.107569|0.124558|0.500000| |2.121231|4.059607|2.645412|2.860133|3.377966|3.677642|3.248286|2.783309|4.399187|2.150433|5.631550|3.482934|3.464298|4.113353|3.347830|3.793647|3.870364|0.069914|5.814356|3.918367|5.393730|5.954981|0.201322|6.095638|4.456707|5.719660|0.097566|6.864532|6.988494|8.895424|5.648384|4.950659|5.692259|8.962255|17.735108|9.622827|6.519153|8.947474|4.589433|0.056687|0.062523|0.053534|0.073380|0.114264|0.060640|0.056046|0.055697|0.120150|0.090271|0.087385|0.103073|0.124189|0.107525|0.214478|0.500000| 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