Version2.0 2020-04-13T09:27:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 27-Mar-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C[C@H](C(=O)Nc2ccc(cc2)C(=O)NCC(F)(F)F)N3C(=O)c4ccccc4C3=O C45329332 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C[C@H](C(=O)Nc2ccc(cc2)C(=O)NCC(F)(F)F)N3C(=O)c4ccccc4C3=O C01[X(C26H20F3N3O4)] 162 C1 580 O=C([C@H](N1C(=O)c2c(C1=O)cccc2)Cc1ccccc1)Nc1ccc(cc1)C(=O)NCC(F)(F)F O=C([C@H](N1C(=O)c2c(C1=O)cccc2)Cc1ccccc1)Nc1ccc(cc1)C(=O)NCC(F)(F)F FC(F)(F)CNC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N3C(=O)c4ccccc4C3=O)cc1 InChIKey=HCOAFNHBRRRCHS-OAQYLSRUSA-N InChI=1S/C26H20F3N3O4/c27-26(28,29)15-30-22(33)17-10-12-18(13-11-17)31-23(34)21(14-16-6-2-1-3-7-16)32-24(35)19-8-4-5-9-20(19)25(32)36/h1-13,21H,14-15H2,(H,30,33)(H,31,34)/t21-/m1/s1 InChI=1/C26H20F3N3O4/c27-26(28,29)15-30-22(33)17-10-12-18(13-11-17)31-23(34)21(14-16-6-2-1-3-7-16)32-24(35)19-8-4-5-9-20(19)25(32)36/h1-13,21H,14-15H2,(H,30,33)(H,31,34)/t21-/m1/s1/f/h30-31H c1ccc(cc1)C[C@H](C(=O)Nc2ccc(cc2)C(=O)NCC(F)(F)F)N3C(=O)c4ccccc4C3=O C01[X(C26H20F3N3O4)] 162 C01 580 O=C([C@H](N1C(=O)c2c(C1=O)cccc2)Cc1ccccc1)Nc1ccc(cc1)C(=O)NCC(F)(F)F O=C([C@H](N1C(=O)c2c(C1=O)cccc2)Cc1ccccc1)Nc1ccc(cc1)C(=O)NCC(F)(F)F FC(F)(F)CNC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N3C(=O)c4ccccc4C3=O)cc1 InChIKey=HCOAFNHBRRRCHS-OAQYLSRUSA-N InChI=1S/C26H20F3N3O4/c27-26(28,29)15-30-22(33)17-10-12-18(13-11-17)31-23(34)21(14-16-6-2-1-3-7-16)32-24(35)19-8-4-5-9-20(19)25(32)36/h1-13,21H,14-15H2,(H,30,33)(H,31,34)/t21-/m1/s1 InChI=1/C26H20F3N3O4/c27-26(28,29)15-30-22(33)17-10-12-18(13-11-17)31-23(34)21(14-16-6-2-1-3-7-16)32-24(35)19-8-4-5-9-20(19)25(32)36/h1-13,21H,14-15H2,(H,30,33)(H,31,34)/t21-/m1/s1/f/h30-31H 3564.7689294071 -1757.4605782 1-A 30013.1587 128 452 580 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|3.291575|3.711858|4.374358|4.415766|3.753617|3.307679|4.605781|6.703103|0.222917|5.267376|8.749587|5.721599|3.355955|2.865225|2.425121|2.312631|2.553406|3.088788|1.970797|3.284846|2.506535|1.623503|1.575977|3.627087|3.197600|3.689347|11.308830|16.030486|73.516695| |3.106860|3.169646|3.530176|3.930979|3.812437|3.367806|4.022983|5.173142|0.135226|4.356621|8.206470|4.580609|2.815170|2.387536|2.084157|2.051469|2.306619|2.745460|1.778786|2.933914|2.327798|1.520995|1.487737|3.485350|3.036546|3.432184|11.275047|12.802668|14.010245|36.858105| |2.728405|2.756827|2.946377|3.142263|3.100127|2.880483|3.137814|3.819859|0.104260|3.387796|6.396217|3.768393|2.403593|2.084860|1.857236|1.841435|2.051973|2.376960|1.624018|2.696677|2.138151|1.413078|1.396113|3.271731|2.868470|3.233354|7.103160|7.328461|10.838023|13.830742|36.858105| |2.466521|2.424360|2.543315|2.741632|2.802565|2.645041|2.728694|3.164146|0.084460|2.891197|5.539203|3.278716|2.138591|1.870983|1.690958|1.692740|1.884378|2.147730|1.510443|2.506830|2.011070|1.339329|1.328857|3.132126|2.745254|3.059093|5.629277|5.010144|7.560609|8.071626|13.708305|36.858105| |2.469713|2.379714|2.507739|2.788730|2.935754|2.735455|2.798873|3.158230|0.081409|2.912118|5.654694|3.281108|2.145253|1.868537|1.691305|1.700798|1.902335|2.169613|1.517555|2.505735|2.034248|1.353697|1.338302|3.171578|2.765347|3.053613|5.631279|4.534240|6.597950|6.962885|7.865551|13.693180|36.858105| |2.737293|2.629047|2.837759|3.292917|3.511653|3.136962|3.369960|3.798364|0.093747|3.457120|6.777294|3.775391|2.422724|2.077829|1.858029|1.862588|2.099891|2.438417|1.642046|2.693727|2.195936|1.448010|1.418588|3.365084|2.915532|3.220012|7.110130|5.232151|7.132807|7.913658|6.733721|7.863891|13.707295|36.858105| 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|17.716512|8.903788|5.644847|4.925470|5.639065|8.909847|3.538955|3.093299|0.087479|2.485575|4.011446|3.168494|1.994452|1.897018|1.670484|1.552940|1.606406|1.804578|1.388534|2.383177|1.782437|1.193837|1.135133|2.577246|2.372858|2.581087|4.267830|2.982912|5.141311|2.772951|2.511442|2.306784|2.299907|2.493607|2.761109|2.962841|5.093416|0.500000| |8.905677|17.714977|8.930498|5.628544|4.958752|5.652389|4.089082|3.650793|0.111753|2.868070|4.452300|3.766917|2.325499|2.244003|1.937796|1.761133|1.801965|2.039722|1.557602|2.691561|1.964105|1.306110|1.236562|2.782537|2.570607|2.837347|4.679769|3.323200|6.115196|2.852968|2.550832|2.246005|2.174028|2.351692|2.710800|2.982455|4.985730|0.214516|0.500000| |5.651914|8.950926|17.684888|8.891356|5.652620|4.962245|6.987704|6.026761|0.202752|4.329697|6.186856|5.796943|3.309758|3.140690|2.567960|2.274225|2.340266|2.747700|1.944335|3.325722|2.409340|1.568215|1.469673|3.303760|3.012082|3.381336|6.547685|4.317523|8.058576|3.353302|2.829315|2.418131|2.351707|2.627469|3.184010|3.785185|6.265951|0.124292|0.216510|0.500000| |5.645717|4.959138|5.659035|8.925293|17.720071|8.919543|7.008420|5.139990|0.120933|3.947532|6.370297|4.640015|2.787477|2.493415|2.137526|2.015256|2.162925|2.533902|1.748798|2.911695|2.266317|1.483335|1.397011|3.225450|2.876479|3.134983|7.280994|4.107594|6.217132|3.828522|3.090623|2.863178|3.103847|3.842855|4.463024|5.870915|11.965302|0.124125|0.107626|0.124160|0.500000| |8.917506|5.651911|4.964408|5.633443|8.924065|17.713295|4.089167|3.417917|0.089639|2.744847|4.513104|3.384080|2.119195|1.967460|1.730695|1.631412|1.715935|1.945889|1.450786|2.456507|1.883308|1.255264|1.191725|2.733717|2.483607|2.685563|4.916621|3.218078|5.174929|3.121987|2.731969|2.584000|2.720766|3.099017|3.369972|3.727824|6.768405|0.214666|0.124143|0.107676|0.215689|0.500000| |3.976956|4.188828|5.604042|8.887687|7.272719|4.763910|17.647038|8.820187|0.174055|6.818966|9.764547|7.781116|4.235404|3.591337|2.908013|2.689960|2.935017|3.640370|2.235574|3.658758|2.847637|1.812270|1.680681|3.874703|3.402167|3.771721|9.243043|4.577021|7.027929|3.845285|3.012775|2.697452|2.852878|3.523171|4.335855|6.508450|13.709203|0.090525|0.096374|0.141193|0.222682|0.113359|0.500000| |3.997164|4.688094|6.967367|8.948990|5.817940|4.284616|17.552109|8.867225|0.215168|6.841192|8.748246|9.599718|4.870707|4.361973|3.342437|2.923204|3.069087|3.795657|2.395780|3.984000|2.958585|1.874888|1.722454|3.901671|3.480319|3.903744|7.621142|4.228667|7.139530|3.356681|2.723704|2.389804|2.428342|2.844385|3.465110|4.622468|8.430977|0.090922|0.110723|0.201866|0.148842|0.098883|0.304176|0.500000| |2.881305|3.350299|4.414031|4.749641|3.633612|2.966953|6.905265|7.666901|0.214568|9.454835|10.890127|26.085216|9.388645|7.713781|4.956094|4.087368|4.306732|5.756582|3.115726|5.107608|3.691896|2.262354|2.062426|4.630548|4.080286|4.749518|6.682082|4.069639|7.324543|3.177086|2.637452|2.289746|2.276816|2.597615|3.143178|3.948987|6.866673|0.069180|0.085545|0.141248|0.096950|0.071944|0.160782|0.244906|0.500000| |2.251196|2.558564|3.100737|3.177863|2.638204|2.278912|3.966243|4.043974|0.114781|4.829323|7.102690|10.033162|8.883500|17.696931|8.968200|5.645206|4.977767|5.636289|4.146850|7.019073|4.520692|2.719127|2.381746|5.164215|4.673837|5.492484|4.262773|2.794965|5.110521|2.343053|2.046334|1.828957|1.819469|2.019492|2.323432|2.737819|4.878676|0.055934|0.067902|0.097533|0.071305|0.056915|0.102124|0.133849|0.237186|0.500000| |1.748898|1.925889|2.217966|2.275355|1.997237|1.775563|2.687911|2.762951|0.077033|3.278171|5.380707|5.744096|5.633864|8.943349|17.755877|8.945292|5.674267|4.947491|7.230703|13.507902|6.589078|3.836491|3.134182|6.439495|6.024075|7.212202|3.176449|2.153006|3.912000|1.892245|1.702912|1.557137|1.554146|1.694877|1.886971|2.138231|3.842544|0.044485|0.051768|0.067255|0.055005|0.045504|0.072582|0.084179|0.117126|0.216148|0.500000| |1.645572|1.755479|2.010358|2.162460|1.964844|1.724432|2.603704|2.885710|0.076084|3.759680|7.281623|5.674335|5.679104|4.980559|5.653466|8.879289|17.720238|9.031778|6.828887|8.605213|9.728520|4.789360|4.401877|10.702619|7.602037|9.922378|3.561341|2.426931|4.243061|2.221383|2.000537|1.858781|1.882978|2.063347|2.262678|2.515615|4.530039|0.041848|0.046235|0.058583|0.056093|0.044948|0.073675|0.074744|0.098597|0.107965|0.124273|0.500000| |2.034967|2.185703|2.585281|2.873840|2.552286|2.164902|3.681378|4.418671|0.110813|6.852319|15.183490|9.519164|8.905805|5.642700|4.953982|5.626825|8.931070|17.839069|4.073365|5.950086|5.250448|3.010497|2.824484|6.746982|5.319499|6.463361|5.320556|3.468886|5.891038|3.062887|2.626745|2.376434|2.416726|2.741404|3.149846|3.682244|6.545041|0.050773|0.056451|0.075129|0.073356|0.055633|0.104426|0.102554|0.143249|0.123953|0.107596|0.218576|0.500000| 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|1.257267|1.334806|1.475654|1.530696|1.416110|1.289976|1.732942|1.801467|0.049214|2.082394|3.738455|3.164766|2.805401|3.060902|3.896250|4.765802|3.947940|3.079376|7.579298|14.540857|12.619766|17.677183|8.992126|13.195004|16.443817|16.475694|2.246392|1.567812|2.800251|1.458574|1.357882|1.283248|1.291281|1.377383|1.470317|1.591103|2.875400|0.032661|0.035969|0.043066|0.039840|0.034011|0.048446|0.050830|0.061391|0.075719|0.111683|0.113755|0.076523|0.180331|0.300802|0.500000| |2.617089|2.692962|2.850914|2.936242|2.838777|2.681661|2.911959|3.546438|0.100854|3.167426|5.869852|3.614614|2.323530|2.039151|1.822791|1.800634|1.989560|2.285391|1.594704|2.664673|2.089899|1.385751|1.373491|3.202054|2.826637|3.202397|6.206101|6.562327|11.262849|8.897461|17.740356|8.831811|5.599338|4.881074|5.630029|4.267264|6.027733|0.067561|0.070633|0.077469|0.077022|0.070168|0.076267|0.071669|0.070969|0.055848|0.046654|0.053794|0.069310|0.044283|0.036865|0.037154|0.500000| 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