Version2.1 2020-12-27T00:41:50Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 18-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCC[C@@]1(C(=O)N(C(=O)N1)CC(=O)NCC(=O)Nc2ccc(c(c2F)F)F)c3ccccc3 C16045281 RHF 6-31G(d) (6D,7F) CCC[C@@]1(C(=O)N(C(=O)N1)CC(=O)NCC(=O)Nc2ccc(c(c2F)F)F)c3ccccc3 C01[X(C22H21F3N4O4)] 156 C1 537 CCC[C@]1(NC(=O)N(C1=O)CC(=O)NCC(=O)Nc1ccc(c(c1F)F)F)c1ccccc1 CCC[C@]1(NC(=O)N(C1=O)CC(=O)NCC(=O)Nc1ccc(c(c1F)F)F)c1ccccc1 CCC[C@]1(NC(=O)N(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C1=O)c3ccccc3 InChIKey=NFZJXARYWOKTNF-QFIPXVFZSA-N InChI=1S/C22H21F3N4O4/c1-2-10-22(13-6-4-3-5-7-13)20(32)29(21(33)28-22)12-17(31)26-11-16(30)27-15-9-8-14(23)18(24)19(15)25/h3-9H,2,10-12H2,1H3,(H,26,31)(H,27,30)(H,28,33)/t22-/m0/s1 InChI=1/C22H21F3N4O4/c1-2-10-22(13-6-4-3-5-7-13)20(32)29(21(33)28-22)12-17(31)26-11-16(30)27-15-9-8-14(23)18(24)19(15)25/h3-9H,2,10-12H2,1H3,(H,26,31)(H,27,30)(H,28,33)/t22-/m0/s1/f/h26-28H CCC[C@@]1(C(=O)N(C(=O)N1)CC(=O)NCC(=O)Nc2ccc(c(c2F)F)F)c3ccccc3 C01[X(C22H21F3N4O4)] 156 C01 537 CCC[C@]1(NC(=O)N(C1=O)CC(=O)NCC(=O)Nc1ccc(c(c1F)F)F)c1ccccc1 CCC[C@]1(NC(=O)N(C1=O)CC(=O)NCC(=O)N[C]1[CH][CH][C]([C]([C]1F)F)F)[C]1[CH][CH][CH][CH][CH]1 CCC[C@]1(NC(=O)N(CC(=O)NCC(=O)N[C]2[CH][CH][C](F)[C](F)[C]2F)C1=O)[C]3[CH][CH][CH][CH][CH]3 InChIKey=NFZJXARYWOKTNF-QFIPXVFZSA-N InChI=1S/C22H21F3N4O4/c1-2-10-22(13-6-4-3-5-7-13)20(32)29(21(33)28-22)12-17(31)26-11-16(30)27-15-9-8-14(23)18(24)19(15)25/h3-9H,2,10-12H2,1H3,(H,26,31)(H,27,30)(H,28,33)/t22-/m0/s1 InChI=1/C22H21F3N4O4/c1-2-10-22(13-6-4-3-5-7-13)20(32)29(21(33)28-22)12-17(31)26-11-16(30)27-15-9-8-14(23)18(24)19(15)25/h3-9H,2,10-12H2,1H3,(H,26,31)(H,27,30)(H,28,33)/t22-/m0/s1/f/h26-28H 3199.2691483507 -1660.9685836 1-A 28709.2652 120 417 537 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139.97 144.05 165.53 197.21 216.48 221.51 251.01 272.93 274.61 328.69 387.22 394.30 412.97 428.83 430.47 435.52 459.51 468.72 476.49 507.61 520.81 532.32 546.99 573.96 603.24 637.39 655.39 704.08 732.10 759.47 799.19 838.25 839.10 863.02 918.39 933.32 936.07 940.93 973.28 975.17 976.80 1030.79 1050.61 1056.00 1078.26 1098.66 1123.70 1145.42 1170.32 1192.03 1205.09 1231.67 1251.23 1274.87 1354.59 1380.03 1384.44 1397.03 1429.05 1459.41 1495.62 1518.50 1545.52 1561.48 1564.79 1581.03 1583.80 1598.97 1608.96 1615.21 1631.43 1637.16 1664.59 1676.77 1717.80 1738.14 1752.71 1759.25 1780.87 1820.05 1855.05 1869.71 1874.79 1894.20 1913.18 1934.35 1946.07 1968.02 1979.70 1989.04 2002.40 2036.11 2041.81 2091.68 2122.28 2129.57 2151.57 2166.68 2191.44 2220.93 2252.67 2257.12 2260.34 2299.96 2320.15 2325.68 2353.27 2360.73 2366.51 2367.01 2373.80 2382.93 2414.65 2445.65 2466.37 2523.29 2568.98 2606.87 2625.68 2660.21 2810.28 2837.18 2862.28 2946.60 4602.91 4621.64 4630.07 4638.41 4669.43 4688.49 4693.06 4702.19 4702.79 4720.70 4780.34 4832.42 4850.83 4869.01 4884.75 4902.01 4909.47 4997.63 5564.74 5567.65 5596.65 0.446862 0.475913 0.476857 0.380312 -1660.521721 -1660.492671 -1660.491727 -1660.588272 3.238135D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE CCC[C@@]1(C(=O)N(C(=O)N1)CC(=O)NCC(=O)Nc2ccc(c(c2F)F)F)c3ccccc3 C16045281 RHF 6-31G(d) (6D,10F) C1 462.151490 |X|Y|Z| 53.192407 25.725961 158.801753 60.120906 23 6 7 19 4 |36.858105| |12.458680|36.858105| |7.528655|12.443128|36.858105| |4.840409|7.342105|12.367326|36.858105| |4.304337|6.344631|7.597873|12.395157|36.858105| |4.038313|5.441147|6.266500|7.796439|16.032355|73.516695| |3.794004|5.427940|5.598727|8.145471|13.912422|14.854370|53.358707| |3.734814|5.289467|5.510574|8.090706|8.313594|9.865994|18.648916|36.858105| |3.195906|4.211659|4.187528|5.425379|5.559065|7.499406|11.318051|15.979210|73.516695| |4.319204|6.344046|7.685288|13.061721|8.289845|9.784739|11.790522|14.067376|14.750167|53.358707| 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|6.981980|8.882127|17.538451|8.897434|5.538054|8.352532|6.136878|4.792522|6.824862|9.379941|3.392315|2.914842|5.341094|3.314255|2.136616|1.864668|3.272451|2.290588|1.504815|1.445132|1.307994|1.237300|1.272572|1.396739|3.203689|2.694799|2.565698|6.828693|4.632236|3.740755|3.736529|4.632334|6.797714|0.141873|0.207743|0.171955|0.211186|0.173773|0.302486|0.500000| |3.910744|5.263124|6.329470|8.801175|5.873408|7.723067|8.305725|9.364658|13.028378|26.060422|4.302195|3.831343|7.309171|4.159376|2.662591|2.244023|3.869356|2.730892|1.757712|1.663353|1.485617|1.404016|1.457363|1.622579|3.751485|3.071404|2.881547|6.942978|6.047134|4.448380|3.849073|4.050948|5.150235|0.095690|0.109418|0.095470|0.167779|0.127194|0.133609|0.180207|0.500000| |3.036527|3.902116|3.639559|4.365474|5.790589|8.891538|12.598382|7.145536|12.755114|6.623240|17.616068|8.869355|10.823375|9.802081|4.728953|3.946976|7.347375|4.233798|2.622306|2.544288|2.158370|1.939814|1.970517|2.249469|4.972965|3.972334|3.868485|3.503779|3.533327|2.863477|2.454065|2.443188|2.823357|0.082915|0.075800|0.078148|0.115343|0.123912|0.091684|0.087246|0.112715|0.500000| |3.170838|4.068368|3.925092|4.685462|7.316555|13.206164|12.666989|5.727646|8.787594|6.128885|17.611159|8.903452|11.144442|9.472583|4.652574|3.842534|7.055370|4.161774|2.575734|2.486278|2.115246|1.909761|1.946233|2.221875|4.936365|3.935427|3.813122|3.811972|3.779706|3.056342|2.637708|2.647987|3.081361|0.084906|0.077298|0.084963|0.110476|0.136753|0.104459|0.090472|0.102396|0.300578|0.500000| |2.235867|2.669591|2.617611|3.065313|3.871707|6.723332|6.555173|4.025954|7.332383|4.345703|7.438386|9.272440|10.817981|26.029818|9.145366|7.799426|15.407659|6.842936|3.916260|3.742760|2.953784|2.568027|2.616842|3.117089|6.708984|5.082619|4.934025|2.758675|2.945727|2.555175|2.192372|2.111982|2.318480|0.061110|0.056938|0.059766|0.075650|0.082553|0.069524|0.064782|0.078952|0.212182|0.196363|0.500000| |1.907771|2.233026|2.332133|2.787197|3.343257|5.964398|5.063799|3.267914|5.769211|3.812682|4.587813|6.942632|12.208619|12.443016|17.556175|8.890822|10.970493|9.733033|4.740014|3.863939|3.049624|2.819147|3.102582|3.967960|9.402150|6.106390|5.312067|2.758632|3.166910|2.918127|2.445549|2.243952|2.352294|0.050963|0.049638|0.051964|0.062003|0.066617|0.063406|0.058986|0.071551|0.113985|0.122050|0.187757|0.500000| |1.891382|2.224519|2.299233|2.766012|3.202051|5.408943|5.128420|3.537527|6.658577|3.999285|4.594707|6.973400|12.270216|12.436890|17.551696|8.896228|11.008795|9.694484|4.732348|3.865864|3.050395|2.817295|3.096980|3.956652|9.355949|6.093198|5.309409|2.696601|3.109023|2.833132|2.355962|2.161836|2.277884|0.050783|0.049662|0.050650|0.063389|0.065395|0.060980|0.058916|0.076358|0.122272|0.112670|0.189018|0.303128|0.500000| |1.554134|1.766708|1.815231|2.088261|2.365678|4.173907|3.551093|2.440228|4.481696|2.919453|3.053575|3.918973|6.869470|6.707686|7.719993|9.448593|10.863491|26.043920|9.365074|5.728785|4.291961|4.108024|4.971176|7.744386|19.425464|9.207701|7.230232|2.074815|2.330530|2.227730|1.933871|1.781250|1.832927|0.042052|0.040965|0.042234|0.049630|0.051877|0.049223|0.047023|0.056509|0.082222|0.081396|0.124286|0.214335|0.212502|0.500000| |1.484631|1.655293|1.628372|1.795686|2.048356|3.657633|3.094438|2.107141|3.899240|2.513789|2.725016|3.061302|4.874435|5.315341|4.413722|6.795790|15.030673|9.438633|8.938817|17.839060|8.929522|5.665371|4.962918|5.681889|9.597145|8.313247|9.575780|1.709361|1.817596|1.699481|1.524494|1.459112|1.532373|0.041166|0.038763|0.040304|0.046664|0.049383|0.044193|0.042011|0.048280|0.078164|0.075907|0.119444|0.109570|0.109774|0.142378|0.500000| |1.249760|1.365945|1.345062|1.456972|1.619833|2.899376|2.390298|1.658528|3.057336|2.030643|2.014433|2.196272|3.625491|3.537224|2.869215|3.716894|7.173896|5.613377|5.634441|8.890987|17.750660|9.015729|5.685264|5.000403|8.338695|9.619991|16.603759|1.402854|1.480524|1.408941|1.286428|1.234646|1.282327|0.034764|0.032909|0.034075|0.038430|0.040295|0.036693|0.035127|0.039513|0.057489|0.056252|0.076720|0.075183|0.075243|0.097889|0.214327|0.500000| |2.867371|3.634679|4.508025|7.017186|6.745215|9.672232|8.739142|6.532189|9.383584|9.234929|5.029563|5.484124|13.265102|5.478051|3.621347|2.816969|4.617005|3.432499|2.126718|1.943424|1.705704|1.623475|1.722996|1.966901|4.667008|3.626322|3.283446|8.862174|17.726609|8.987278|5.659146|4.965396|5.649773|0.071426|0.076547|0.076453|0.100499|0.100077|0.115565|0.114786|0.171763|0.115567|0.120364|0.095726|0.103406|0.103842|0.073231|0.055699|0.044521|0.500000| |2.247449|2.631326|3.203276|4.094386|3.823436|6.325481|4.833763|3.598584|5.764957|5.239331|3.140813|3.508057|7.889778|3.997265|2.897681|2.359388|3.812360|3.035001|1.921743|1.736320|1.552937|1.512071|1.627324|1.840065|4.476059|3.500553|3.087052|5.631488|8.954794|17.720259|8.899839|5.657463|4.963514|0.056453|0.061535|0.061497|0.071718|0.071552|0.087260|0.086918|0.107475|0.076599|0.080652|0.071442|0.086257|0.084136|0.066419|0.048666|0.040367|0.217970|0.500000| |2.208194|2.467379|3.062361|3.523642|3.120041|5.368943|3.763709|2.789330|4.449781|4.280463|2.430594|2.539323|5.233743|2.998388|2.148157|1.838627|3.048242|2.386133|1.557779|1.435879|1.308009|1.278458|1.360457|1.504635|3.613464|2.954325|2.649139|4.921700|5.642323|8.896516|17.715877|8.918441|5.638793|0.054803|0.061749|0.061772|0.065690|0.065638|0.086993|0.086808|0.089213|0.060608|0.064754|0.055666|0.063319|0.060901|0.051373|0.040278|0.034382|0.124465|0.214172|0.500000| |2.735869|2.970439|3.890824|4.054644|3.349381|5.811064|3.840926|2.834451|4.399991|4.598853|2.401028|2.360996|4.651491|2.776612|1.924195|1.674390|2.841081|2.140543|1.411208|1.325248|1.211592|1.173238|1.230138|1.348456|3.176630|2.655860|2.443436|5.634672|4.964172|5.655235|8.921763|17.715466|8.928785|0.065795|0.078014|0.078185|0.076489|0.076563|0.115740|0.115612|0.095140|0.060225|0.065101|0.052697|0.055720|0.053615|0.045198|0.037590|0.032179|0.107732|0.124152|0.214643|0.500000| 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