Version2.1 2021-01-07T11:34:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 12-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1c(cc(cc1C(F)(F)F)NC(=O)N(Cc2nc(co2)C(=O)NC3CC3)C4CC4)C(F)(F)F C16456813 RHF 6-31G(d) (6D,7F) c1c(cc(cc1C(F)(F)F)NC(=O)N(Cc2nc(co2)C(=O)NC3CC3)C4CC4)C(F)(F)F C01[X(C20H18F6N4O3)] 147 C1 531 O=C(N(C1CC1)Cc1occ(n1)C(=O)NC1CC1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F O=C(N(C1CC1)Cc1occ(n1)C(=O)NC1CC1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F FC(F)(F)c1cc(NC(=O)N(Cc2occ(n2)C(=O)NC3CC3)C4CC4)cc(c1)C(F)(F)F InChIKey=VIYPRYQIGJWCLE-UHFFFAOYSA-N InChI=1S/C20H18F6N4O3/c21-19(22,23)10-5-11(20(24,25)26)7-13(6-10)28-18(32)30(14-3-4-14)8-16-29-15(9-33-16)17(31)27-12-1-2-12/h5-7,9,12,14H,1-4,8H2,(H,27,31)(H,28,32) InChI=1/C20H18F6N4O3/c21-19(22,23)10-5-11(20(24,25)26)7-13(6-10)28-18(32)30(14-3-4-14)8-16-29-15(9-33-16)17(31)27-12-1-2-12/h5-7,9,12,14H,1-4,8H2,(H,27,31)(H,28,32)/f/h27-28H c1c(cc(cc1C(F)(F)F)NC(=O)N(Cc2nc(co2)C(=O)NC3CC3)C4CC4)C(F)(F)F C01[X(C20H18F6N4O3)] 147 C01 531 O=C(N(C1CC1)Cc1occ(n1)C(=O)NC1CC1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F O=C(N(C1CC1)CC1=[N][C](=CO1)C(=O)NC1CC1)N[C]1[CH][C]([CH][C]([CH]1)C(F)(F)F)C(F)(F)F FC(F)(F)[C]1[CH][C]([CH][C]([CH]1)C(F)(F)F)NC(=O)N(Cc2occ(n2)C(=O)NC3CC3)C4CC4 InChIKey=VIYPRYQIGJWCLE-UHFFFAOYSA-N InChI=1S/C20H18F6N4O3/c21-19(22,23)10-5-11(20(24,25)26)7-13(6-10)28-18(32)30(14-3-4-14)8-16-29-15(9-33-16)17(31)27-12-1-2-12/h5-7,9,12,14H,1-4,8H2,(H,27,31)(H,28,32) InChI=1/C20H18F6N4O3/c21-19(22,23)10-5-11(20(24,25)26)7-13(6-10)28-18(32)30(14-3-4-14)8-16-29-15(9-33-16)17(31)27-12-1-2-12/h5-7,9,12,14H,1-4,8H2,(H,27,31)(H,28,32)/f/h27-28H 3340.2694520659 -1806.8700285 1-A 25446.9151 122 409 531 |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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.34928 -26.34673 -26.34219 -26.34163 -26.33671 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|1.315187|1.343564|1.471937|1.600512|1.554908|1.404424|1.351463|3.198808|3.005656|2.798416|2.426919|1.980785|3.493838|3.008369|2.574762|3.003309|5.095818|3.938961|3.129253|4.888858|5.166993|8.168773|10.360397|12.734335|36.858105| |1.334412|1.357364|1.480974|1.611339|1.575177|1.427314|1.378930|3.292847|3.044519|2.860915|2.424728|1.968829|3.492162|2.941710|2.491482|2.974964|4.965176|4.150317|3.361867|5.048909|5.881609|10.287978|10.296313|12.775441|12.717085|36.858105| |2.762419|3.097575|3.988855|4.606703|3.687803|2.950064|2.498420|5.593830|5.429428|4.894279|9.424938|7.694351|9.487810|18.053973|7.738607|6.285110|6.619676|4.061216|4.315470|10.060902|3.172687|4.988691|4.011712|2.447800|2.182068|2.124154|36.858105| |2.747908|3.175286|4.095903|4.376268|3.427507|2.833760|2.377664|5.173328|5.215382|4.727296|8.251814|5.779881|7.633759|10.172683|5.167235|4.249525|4.896015|3.104710|3.226508|6.960396|2.578389|4.137733|3.347184|2.114811|1.922265|1.855878|12.651277|36.858105| |2.342788|2.608157|3.211498|3.520259|2.942938|2.458234|2.134235|4.745012|4.720059|4.257947|6.392318|5.104085|7.146989|10.292343|6.166688|5.105715|6.077369|3.642412|3.593555|7.654108|2.994556|4.663433|3.966477|2.459449|2.221500|2.106641|12.742464|12.775144|36.858105| |7.626076|12.660980|7.636449|5.034230|4.456939|5.072562|3.808114|7.257646|7.452596|8.525643|5.325242|3.083795|5.088814|3.633035|2.242805|2.092858|2.516277|1.798414|1.989843|3.969439|1.592380|2.752011|2.015543|1.340537|1.243798|1.255387|2.688963|2.834013|2.345889|36.858105| |5.310777|8.120563|6.958695|4.624798|3.863703|4.054191|3.147219|6.160476|6.423333|6.893221|5.274733|3.042873|4.890485|3.694016|2.256153|2.090143|2.524383|1.789630|1.958342|3.905102|1.587516|2.730462|2.022351|1.346652|1.249186|1.252597|2.821490|3.102212|2.506495|14.388250|97.533100| |6.081009|8.136080|5.933842|4.298166|3.893053|4.381308|3.459099|6.889420|6.631259|7.934554|4.749258|2.813609|4.659183|3.369710|2.111646|2.019248|2.447486|1.777592|1.980303|3.887165|1.585385|2.768098|1.993580|1.331403|1.229511|1.249517|2.522632|2.603088|2.199945|14.386888|20.148089|97.533100| |6.856492|8.135870|5.375463|4.049395|3.859308|4.612613|3.724928|6.933871|7.471903|8.795337|4.400722|2.669306|4.523053|3.174217|2.005211|1.868448|2.269886|1.620865|1.775094|3.507964|1.448970|2.507458|1.847194|1.236875|1.156652|1.165967|2.318546|2.443868|2.067709|14.414238|20.092316|20.158098|97.533100| |17.781586|8.894816|5.644845|4.923853|5.619807|8.912077|7.005527|11.378905|12.082801|17.982477|4.920979|3.048901|5.440629|3.448070|2.205851|2.059272|2.467938|1.771057|1.972180|3.938616|1.566831|2.714237|1.978409|1.314543|1.229525|1.249364|2.393036|2.393312|2.073946|7.047805|10.902032|13.405112|17.005116|0.500000| |5.651377|8.967628|17.730514|8.897728|5.651111|4.988506|3.577818|7.215554|7.246913|7.180714|10.076395|4.843718|7.157364|5.588759|3.144485|2.842922|3.298058|2.302356|2.571950|5.371330|1.973106|3.345158|2.482225|1.615762|1.480949|1.483345|4.301736|4.679208|3.498376|7.105252|17.751959|12.922898|11.134943|0.124327|0.500000| |5.632188|4.962873|5.655003|8.926831|17.832169|8.909718|7.155173|16.224862|14.656415|10.861252|9.501650|6.874783|15.489907|6.263800|3.942075|3.477087|3.859272|2.676989|3.076375|6.756528|2.226619|3.740214|2.768361|1.767484|1.641176|1.664615|3.694028|3.309336|2.949360|3.565791|7.175124|7.228404|7.170960|0.124005|0.124211|0.500000| |4.084460|4.951830|7.707903|9.369443|5.750510|4.301536|3.303538|7.100253|6.940519|6.330975|26.144827|9.416116|10.876777|10.649706|4.931951|4.194745|4.554970|3.053155|3.446148|7.800732|2.489983|4.103712|3.107779|1.962186|1.777790|1.768136|8.266103|7.881705|5.412686|3.951423|9.262146|7.989352|7.219876|0.092606|0.237287|0.143145|0.500000| |2.263300|2.376896|2.832317|3.352743|3.062055|2.505362|2.267828|5.208503|5.129804|4.425852|5.920574|5.873914|9.447904|12.423014|17.651298|9.107699|9.924389|4.854016|4.517413|10.301574|3.701482|5.448974|4.979910|2.913210|2.679844|2.518649|7.002053|5.153272|6.853031|2.072407|4.751690|4.382819|4.207833|0.055859|0.079281|0.092020|0.118289|0.500000| |2.566714|2.615765|3.105494|3.905603|3.761240|2.967784|2.719546|6.386013|6.190399|5.155265|6.795605|7.753760|15.175423|12.594868|17.675553|8.993079|8.475089|4.669611|4.783783|11.872184|3.498002|5.312647|4.491896|2.656594|2.458548|2.394632|5.681088|4.263987|4.718454|2.209905|4.930369|4.655915|4.496792|0.062714|0.083193|0.120558|0.123408|0.302227|0.500000| |2.196759|2.252026|2.554282|2.911433|2.801835|2.413010|2.241834|5.533871|4.708536|4.500221|4.527275|3.711643|6.423270|5.324508|4.254691|6.075595|7.932316|8.604771|17.875127|16.301891|6.347915|11.491475|6.046865|3.514893|2.865192|3.168218|3.736885|2.906661|3.122057|1.994931|4.377728|4.531942|4.000978|0.055235|0.069907|0.083006|0.089647|0.101451|0.109416|0.500000| |1.608194|1.659917|1.865378|2.070776|1.975815|1.734532|1.637337|3.874695|3.626710|3.330877|3.264315|2.757679|4.769193|4.424239|4.047332|5.214067|10.878103|7.712151|5.007819|7.724294|9.468610|10.872379|26.047378|9.070112|6.849895|5.899019|3.198008|2.655882|3.234097|1.511814|3.428158|3.338910|3.117257|0.041096|0.052331|0.058341|0.066579|0.118649|0.101732|0.114491|0.500000| |1.376545|1.422454|1.567793|1.689756|1.616124|1.457097|1.383714|3.268355|3.037463|2.871584|2.579724|2.071961|3.569432|3.176245|2.644020|3.190799|5.433254|4.534755|3.578684|5.356220|6.601726|11.073786|12.242762|17.695893|8.624095|8.661153|2.389201|2.087385|2.421979|1.323858|3.005120|2.970125|2.744466|0.035647|0.044261|0.046837|0.053272|0.075324|0.067908|0.092324|0.193068|0.500000| |1.236043|1.265444|1.381184|1.489336|1.443483|1.311711|1.261986|2.971184|2.809653|2.626294|2.247241|1.814854|3.186426|2.748287|2.310390|2.632130|4.343568|3.304694|2.709980|4.306757|4.149737|6.791935|7.654255|8.606501|17.714006|8.555564|2.016091|1.805925|2.078424|1.179241|2.673815|2.624460|2.474183|0.032204|0.038740|0.042067|0.045964|0.067232|0.061201|0.069766|0.147119|0.212116|0.500000| 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|1.263322|1.285096|1.393870|1.504149|1.471135|1.343604|1.300341|3.101235|2.863753|2.715089|2.244287|1.799326|3.184170|2.663443|2.210291|2.599989|4.207968|3.519443|2.973837|4.494839|4.789631|9.016176|7.612413|8.635121|8.564615|17.721611|1.940181|1.715118|1.924944|1.196074|2.685036|2.690348|2.504839|0.032995|0.038835|0.042939|0.045600|0.061831|0.059067|0.079863|0.126526|0.213536|0.208789|0.170799|0.292541|0.500000| |2.728259|3.070545|3.918319|4.414974|3.554428|2.885796|2.445754|5.544205|5.212463|4.834861|8.564154|6.484326|8.456295|12.173026|6.390738|6.279858|6.745996|4.417283|4.896365|11.189399|3.421434|5.454333|4.192552|2.550708|2.226035|2.200579|17.655979|8.622356|8.682020|2.694038|6.318823|5.831187|5.173394|0.065910|0.118203|0.097987|0.210153|0.156136|0.135666|0.119382|0.090839|0.069877|0.057019|0.062612|0.061457|0.056090|0.500000| |2.721234|3.220525|4.124770|4.124774|3.209330|2.727286|2.276771|4.931116|4.931707|4.596951|7.259885|4.722439|6.486537|7.545030|4.124700|3.645585|4.324517|2.850477|2.987574|6.226022|2.420195|3.951727|3.126397|2.004682|1.815160|1.763682|8.565381|17.700935|8.583585|2.966764|7.509542|6.198314|5.683268|0.066268|0.137841|0.084147|0.199140|0.113080|0.097367|0.076552|0.067921|0.055617|0.047689|0.051144|0.048760|0.045687|0.212289|0.500000| |2.891193|3.335498|4.306297|4.624121|3.622360|2.988314|2.496254|5.339174|5.567624|4.934408|8.499410|5.904165|7.951723|9.480172|4.875940|3.827900|4.415457|2.793943|2.898468|6.252166|2.343270|3.773937|3.068627|1.955074|1.804562|1.738796|8.594891|17.719208|8.657187|2.945027|7.285039|5.921504|5.777189|0.069677|0.134551|0.096698|0.212609|0.135991|0.117992|0.073030|0.067688|0.053241|0.047186|0.051747|0.048557|0.044676|0.171254|0.291892|0.500000| 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