Version2.0 2020-01-14T10:25:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 22-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[NH+]1C[C@@H]([C@@H]([C@@]12c3cccc(c3NC2=O)C(F)(F)F)C(=O)c4ccncc4)c5cccc(c5)[N+](=O)[O-] C09043201 RHF 6-31G(d) (6D,7F) C[NH+]1C[C@@H]([C@@H]([C@@]12c3cccc(c3NC2=O)C(F)(F)F)C(=O)c4ccncc4)c5cccc(c5)[N+](=O)[O-] C01[X(C25H20F3N4O4)] 162 C1 580 [O-][N+](=O)c1cccc(c1)[C@H]1C[NH+]([C@]2([C@H]1C(=O)c1ccncc1)C(=O)Nc1c2cccc1C(F)(F)F)C [O-][N+](=O)c1cccc(c1)[C@H]1C[NH+]([C@]2([C@H]1C(=O)c1ccncc1)C(=O)Nc1c2cccc1C(F)(F)F)C C[NH+]1C[C@@H]([C@H](C(=O)c2ccncc2)[C@]13C(=O)Nc4c(cccc34)C(F)(F)F)c5cccc(c5)[N+]([O-])=O InChIKey=ATVUZALRHOXQDW-WSCWJOSJSA-O InChI=1S/C25H19F3N4O4/c1-31-13-17(15-4-2-5-16(12-15)32(35)36)20(22(33)14-8-10-29-11-9-14)24(31)18-6-3-7-19(25(26,27)28)21(18)30-23(24)34/h2-12,17,20H,13H2,1H3,(H,30,34)/p+1/t17-,20-,24-/m1/s1 InChI=1/C25H19F3N4O4/c1-31-13-17(15-4-2-5-16(12-15)32(35)36)20(22(33)14-8-10-29-11-9-14)24(31)18-6-3-7-19(25(26,27)28)21(18)30-23(24)34/h2-12,17,20H,13H2,1H3,(H,30,34)/p+1/t17-,20-,24-/m1/s1/fC25H20F3N4O4/h30-31H/q+1 C[NH+]1C[C@@H]([C@@H]([C@@]12c3cccc(c3NC2=O)C(F)(F)F)C(=O)c4ccncc4)c5cccc(c5)[N+](=O)[O-] C01[X(C25H20F3N4O4)] 162 C01 580 [O-][N+](=O)c1cccc(c1)[C@H]1C[NH+]([C@]2([C@H]1C(=O)c1ccncc1)C(=O)Nc1c2cccc1C(F)(F)F)C ON(c1cccc(c1)[C@H]1C[NH]([C@]2([C@H]1C(=O)c1ccncc1)C(=O)Nc1c2cccc1C(F)(F)F)C)O C[NH]1C[C@@H]([C@H](C(=O)c2ccncc2)[C@]13C(=O)Nc4c(cccc34)C(F)(F)F)c5cccc(c5)N(O)O InChIKey=XCWGZCSFRILZBJ-WSCWJOSJSA-N InChI=1S/C25H22F3N4O4/c1-31-13-17(15-4-2-5-16(12-15)32(35)36)20(22(33)14-8-10-29-11-9-14)24(31)18-6-3-7-19(25(26,27)28)21(18)30-23(24)34/h2-12,17,20,31,35-36H,13H2,1H3,(H,30,34)/t17-,20-,24-/m1/s1 InChI=1/C25H22F3N4O4/c1-31-13-17(15-4-2-5-16(12-15)32(35)36)20(22(33)14-8-10-29-11-9-14)24(31)18-6-3-7-19(25(26,27)28)21(18)30-23(24)34/h2-12,17,20,31,35-36H,13H2,1H3,(H,30,34)/t17-,20-,24-/m1/s1/f/h30H 3989.1755876165 -1773.6072736 1-A 17327.4126 128 452 580 |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|A|A|A|A|A|A| -26.45196 -26.45090 -26.44578 -20.70134 -20.69870 -20.68961 -20.68638 -15.94340 -15.86167 -15.75828 -15.66735 -11.62229 -11.52401 -11.48829 -11.48041 -11.45055 -11.44775 -11.43170 -11.41607 -11.41499 -11.40611 -11.40422 -11.40161 -11.39488 -11.39235 -11.38509 -11.37539 -11.37526 -11.37256 -11.37136 -11.37045 -11.36748 -11.36697 -11.35866 -11.35620 -11.34567 -1.85033 -1.74948 -1.74291 -1.72265 -1.57588 -1.54933 -1.50695 -1.49809 -1.44690 -1.36842 -1.31361 -1.30991 -1.27693 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|2.589835|3.856763|0.070561|2.858323|3.416097|0.087117|4.272194|0.133347|3.426166|3.046451|2.681426|2.409526|2.398178|2.641058|3.007251|4.456589|3.517838|6.294108|2.482582|4.881501|5.289198|6.235568|5.034805|7.193055|7.996866|7.038853|8.406423|19.686412|36.858105| |3.107726|4.803818|0.085818|3.595545|4.537708|0.112224|6.172207|0.199979|4.452948|3.782520|3.246873|2.809077|2.737389|3.024973|3.589735|5.299639|4.371261|7.605403|2.733537|5.286982|5.789474|6.730968|7.503121|9.448924|13.724591|7.985350|7.038850|10.895460|13.734423|36.858105| |3.902236|6.781501|0.120779|7.351971|12.515985|0.253187|7.264208|0.176327|4.945955|4.113190|4.008179|3.168975|2.737426|2.759984|3.268473|4.305625|3.715714|6.145034|2.321415|4.662486|4.949449|5.185843|6.226698|10.226436|4.762127|3.709331|3.076962|4.075072|3.453962|4.479090|36.858105| |3.711228|5.856490|0.103351|6.138655|7.389290|0.156913|5.492475|0.131585|4.074135|3.333605|3.181373|2.610221|2.321599|2.371633|2.778610|3.793650|3.307666|5.763365|2.052979|4.146089|4.460584|4.607560|5.761795|10.738718|4.568673|3.797475|3.135593|4.040743|3.289341|4.089702|13.664865|36.858105| |2.935540|4.464740|0.081772|4.282438|4.959618|0.117947|4.050980|0.103963|3.170926|2.728060|2.658009|2.261928|2.034120|2.059558|2.346830|3.196067|2.696689|4.740131|1.815943|3.718083|3.937969|4.106212|4.291693|7.840147|3.808045|3.318746|2.884222|3.794517|3.055132|3.594496|7.881703|13.754871|36.858105| |2.552205|3.945123|0.074170|3.648531|4.403854|0.112579|3.648632|0.098800|2.884479|2.591104|2.592190|2.246064|2.011315|2.005503|2.242009|2.995932|2.456931|4.241632|1.770161|3.659228|3.790162|4.019920|3.662132|6.339016|3.399995|2.938238|2.646608|3.611452|2.969908|3.423863|6.790739|7.918235|13.762461|36.858105| |2.619276|4.208058|0.080091|3.879704|5.058269|0.136967|4.071318|0.114559|3.159064|2.916345|2.989548|2.575508|2.265597|2.226564|2.480544|3.235430|2.617343|4.398119|1.935241|4.001740|4.080223|4.390414|3.792722|6.259909|3.492662|2.907114|2.618593|3.645399|3.098438|3.657284|7.956139|6.956400|8.038873|13.803177|36.858105| |3.116952|5.292885|0.099791|5.075485|7.665034|0.212100|5.512253|0.154668|4.035919|3.690066|3.800684|3.130541|2.685243|2.635857|3.004610|3.852725|3.155805|5.162880|2.229009|4.549870|4.666708|5.017079|4.668202|7.427927|4.032171|3.200436|2.793706|3.851649|3.334102|4.166327|13.728203|7.967356|6.884150|7.880377|13.795973|36.858105| |2.229006|3.537019|0.068948|3.096036|3.869661|0.110759|3.308052|0.096477|2.692549|2.594345|2.720466|2.432578|2.152747|2.082843|2.257074|2.908891|2.285474|3.823258|1.829387|3.839197|3.822469|4.167380|3.054310|5.012723|2.925565|2.490714|2.317802|3.301196|2.804706|3.171562|5.120723|4.536589|5.133771|7.767049|13.040858|7.802961|53.358707| |1.997945|3.092199|0.060376|2.667169|3.186770|0.089512|2.796928|0.080603|2.330449|2.238989|2.326493|2.112990|1.899055|1.846085|1.984650|2.586813|2.026447|3.436824|1.646838|3.478016|3.466291|3.760835|2.669365|4.465225|2.604210|2.282340|2.159047|3.075725|2.558986|2.801907|4.087489|3.911375|4.680511|7.085263|8.397364|5.441592|21.805617|73.516695| |2.204862|3.549246|0.070217|3.034468|3.835393|0.115418|3.327906|0.099990|2.751688|2.742884|2.949978|2.675900|2.344502|2.229899|2.383709|3.010202|2.321990|3.820920|1.944019|4.102687|4.007250|4.424596|2.956586|4.768448|2.834595|2.392801|2.235641|3.215469|2.764560|3.130662|4.696452|3.923639|4.105328|5.424329|8.387879|7.136955|21.709806|15.993263|73.516695| |17.675137|12.232711|0.227401|5.556068|4.258293|0.108179|4.652657|0.107042|6.642547|5.160221|4.117602|3.376328|3.242018|3.674542|4.717619|7.248069|6.967497|12.347071|3.165118|6.052999|7.741722|6.485478|4.378150|8.501555|3.429257|3.185944|2.625773|3.226056|2.462032|2.897538|3.291879|3.104398|2.538500|2.257106|2.331490|2.740156|2.760425|3.249804|3.603573|0.500000| |17.640322|12.414806|0.227744|7.191017|4.669875|0.115448|4.440615|0.099975|5.458803|4.285650|3.766147|3.052665|2.794572|2.981372|3.647247|5.191757|4.796010|8.530558|2.558888|5.067318|6.014124|5.328896|4.217374|8.752513|3.215132|2.969283|2.447394|3.016641|2.310125|2.724920|3.699795|3.605349|2.892568|2.506301|2.544361|2.981583|2.953699|3.481817|3.794760|0.299610|0.500000| |17.736600|12.253321|0.182057|6.864130|5.053241|0.116789|5.540656|0.118915|6.639689|4.517583|3.661143|2.958811|2.792702|3.113511|3.976181|6.208919|6.539811|13.370098|2.712897|5.229614|6.405910|5.829816|5.986567|13.746976|4.296374|4.018982|3.127762|3.713990|2.810579|3.383454|3.990340|3.961872|3.114020|2.649463|2.666327|3.131914|3.056730|3.599049|3.899605|0.299034|0.297582|0.500000| |7.742512|12.342322|0.187318|17.753310|8.738823|0.174915|6.634944|0.135799|6.166985|4.435674|3.981251|3.090395|2.733142|2.858578|3.528008|4.905426|4.641295|8.066628|2.414027|4.779308|5.405755|5.220241|6.361582|14.124886|4.279828|3.677437|2.916318|3.609766|2.847964|3.537196|6.815150|6.816559|4.629964|3.718646|3.737711|4.615595|4.014094|4.612354|5.006999|0.150389|0.212455|0.221728|0.500000| |6.297463|12.206678|0.241791|17.632345|8.676555|0.222084|5.684665|0.127144|5.842586|4.903961|4.916839|3.684614|3.071495|3.057964|3.675186|4.709926|4.119356|6.641465|2.501440|5.034769|5.501389|5.269217|4.583480|8.615898|3.398004|2.900444|2.417962|3.105030|2.491780|3.039208|6.251100|5.324324|3.971757|3.481342|3.721178|4.746058|4.131871|4.671211|5.323314|0.136165|0.187231|0.150272|0.300448|0.500000| |4.158042|8.233842|0.198072|5.776453|6.393499|0.253534|5.585975|0.153855|6.379628|8.835932|17.731598|8.975885|5.658726|4.915994|5.628023|5.850037|4.375984|6.273533|3.540861|7.139217|7.165474|7.177358|3.873391|6.242034|3.183871|2.636079|2.295368|3.095317|2.581026|3.133724|4.567166|3.515474|2.911958|2.851944|3.340525|4.358952|4.093154|4.512283|5.807770|0.108743|0.107733|0.100771|0.121142|0.165700|0.500000| |2.923221|4.949670|0.115115|3.345825|3.588368|0.120985|3.528552|0.103914|3.986950|5.657838|8.921173|17.753970|8.930589|5.631429|4.982104|4.986940|3.332936|4.917811|4.087068|9.028121|7.737256|7.906951|2.755659|4.467204|2.465943|2.125183|1.930980|2.658183|2.192695|2.519376|2.966996|2.459948|2.168184|2.183035|2.515790|3.010152|3.299103|3.753976|4.797807|0.081650|0.076675|0.072808|0.078325|0.095262|0.217191|0.500000| |2.647475|4.201771|0.093812|2.700173|2.852099|0.088740|3.072173|0.091750|3.571393|4.964196|5.648031|8.938529|17.757876|8.950734|5.692062|5.631862|3.385959|5.007006|6.986301|17.867915|11.403497|11.963152|2.531968|4.083417|2.364108|2.088301|1.935028|2.676487|2.177819|2.429527|2.400683|2.067996|1.842712|1.836660|2.058831|2.389289|2.706398|3.150043|3.860930|0.077362|0.067771|0.067299|0.065951|0.073644|0.124669|0.215913|0.500000| |4.095023|5.866967|0.114640|3.337705|3.382842|0.091903|4.395782|0.122178|5.763335|5.891739|4.259077|3.929069|4.548048|6.713787|8.942945|25.981112|9.254908|13.091607|6.742534|10.419618|17.692539|15.018405|4.041786|6.435581|3.822147|3.502031|3.093531|4.004433|3.114974|3.547512|2.743809|2.474763|2.126334|2.000314|2.137853|2.488815|2.646151|3.108756|3.567028|0.129259|0.093378|0.111064|0.086233|0.082084|0.098372|0.089448|0.107007|0.500000| |3.715309|4.912241|0.084643|3.532417|3.682606|0.086672|4.600430|0.115749|4.006629|3.122802|2.618576|2.266294|2.235301|2.519060|3.029457|4.901312|4.483835|9.788129|2.353236|4.562025|5.378759|5.564903|7.147191|13.309460|8.885200|17.771371|8.892054|7.757636|5.042659|5.658918|3.524767|3.719638|3.221859|2.785193|2.709752|2.975031|3.147186|3.791730|3.931362|0.095598|0.089412|0.126399|0.107596|0.081986|0.070730|0.056729|0.055622|0.095354|0.500000| |2.538560|3.450646|0.062663|2.498232|2.686900|0.066938|3.211775|0.088580|2.848163|2.443076|2.127234|1.921343|1.934590|2.158975|2.460403|3.855873|3.157089|6.328751|2.097053|4.149012|4.735513|5.129066|4.136184|6.970684|5.665314|8.910093|17.729855|12.711720|5.913197|5.039235|2.675936|2.769585|2.589159|2.374532|2.320549|2.441027|2.825672|3.482903|3.553085|0.067825|0.063329|0.080033|0.072983|0.060854|0.057103|0.048815|0.049316|0.078257|0.213496|0.500000| |2.315246|3.469205|0.064672|2.580490|3.090027|0.081121|3.718016|0.118709|3.052304|2.826490|2.553057|2.341821|2.338832|2.536645|2.807173|4.041588|3.085375|5.403705|2.404016|4.797585|5.049127|6.091594|4.078556|5.980562|5.664075|5.038805|5.909341|12.723022|17.725169|8.902184|3.158450|2.969742|2.825040|2.838262|3.008699|3.178665|3.840660|4.605432|5.016070|0.061561|0.058042|0.068544|0.070567|0.063687|0.068328|0.059811|0.059705|0.078986|0.109070|0.129908|0.500000| |3.065465|4.938956|0.089630|3.761874|5.056985|0.129761|6.747059|0.251646|4.655604|4.133769|3.640528|3.128970|2.992054|3.234728|3.807567|5.316553|4.261173|7.017089|2.847905|5.537383|5.882158|6.968873|6.764889|8.566572|8.793878|5.635029|5.043338|7.792618|8.966869|17.750595|4.998647|4.244461|3.716693|3.674582|4.149543|4.908055|4.934885|5.524263|6.527736|0.079197|0.075253|0.090021|0.099201|0.089179|0.098173|0.078030|0.073301|0.096739|0.123392|0.109100|0.216315|0.500000| |4.228663|6.333003|0.108446|6.631896|6.757901|0.139982|5.408254|0.123389|4.205347|3.308239|3.071297|2.517668|2.267360|2.351150|2.785665|3.897877|3.493077|6.277486|2.049091|4.116105|4.522005|4.579867|6.187178|13.272951|4.672234|4.041083|3.238880|4.028028|3.180445|3.917933|8.859653|17.764274|9.000837|5.663184|4.999455|5.649461|4.919043|5.723684|5.729936|0.095578|0.114768|0.130457|0.238316|0.153474|0.092699|0.065336|0.056028|0.070861|0.115014|0.080367|0.078398|0.108254|0.500000| |2.750921|4.023895|0.073932|3.732812|4.047479|0.097265|3.470967|0.088821|2.824643|2.431662|2.352169|2.029294|1.848220|1.881622|2.131464|2.939844|2.477143|4.440695|1.681099|3.453649|3.679705|3.804370|3.814009|7.239804|3.469374|3.172723|2.790977|3.619217|2.827025|3.221381|5.627539|8.937867|17.744525|8.939998|5.691691|4.959956|5.661860|7.150495|6.053942|0.066462|0.076099|0.082053|0.115667|0.097061|0.070684|0.054104|0.046826|0.054969|0.087391|0.070980|0.072478|0.089799|0.218122|0.500000| |2.242974|3.395945|0.064565|3.038931|3.530230|0.092163|3.042768|0.083339|2.485079|2.267198|2.275946|2.012400|1.820732|1.811941|1.998227|2.677191|2.167832|3.769329|1.619504|3.374652|3.474618|3.688263|3.089281|5.388176|2.958062|2.634959|2.434963|3.348104|2.710498|3.011120|4.914471|5.627751|8.863193|17.784302|8.935713|5.632100|9.747380|14.128702|8.813168|0.055813|0.061526|0.064643|0.086399|0.081647|0.068852|0.054738|0.046667|0.050209|0.069612|0.061566|0.073046|0.088554|0.124337|0.213531|0.500000| 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