Version2.4 2021-05-09T08:49:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](c1ccccc1C(F)(F)F)NC(=O)N2CCO[C@@H](C2)C(=O)N C51712468 RHF 6-31G(d) (6D,7F) C[C@H](c1ccccc1C(F)(F)F)NC(=O)N2CCO[C@@H](C2)C(=O)N C01[X(C15H18F3N3O3)] 120 C1 396 NC(=O)[C@H]1OCCN(C1)C(=O)N[C@@H](c1ccccc1C(F)(F)F)C NC(=O)[C@H]1OCCN(C1)C(=O)N[C@@H](c1ccccc1C(F)(F)F)C C[C@@H](NC(=O)N1CCO[C@@H](C1)C(N)=O)c2ccccc2C(F)(F)F InChIKey=DBWKVJGRNOMKIP-SKDRFNHKSA-N InChI=1S/C15H18F3N3O3/c1-9(10-4-2-3-5-11(10)15(16,17)18)20-14(23)21-6-7-24-12(8-21)13(19)22/h2-5,9,12H,6-8H2,1H3,(H2,19,22)(H,20,23)/t9-,12+/m1/s1 InChI=1/C15H18F3N3O3/c1-9(10-4-2-3-5-11(10)15(16,17)18)20-14(23)21-6-7-24-12(8-21)13(19)22/h2-5,9,12H,6-8H2,1H3,(H2,19,22)(H,20,23)/t9-,12+/m1/s1/f/h20H,19H2 C[C@H](c1ccccc1C(F)(F)F)NC(=O)N2CCO[C@@H](C2)C(=O)N C01[X(C15H18F3N3O3)] 120 C01 396 NC(=O)[C@H]1OCCN(C1)C(=O)N[C@@H](c1ccccc1C(F)(F)F)C O=C(N1CCO[C@@H](C1)[C]([NH2])=O)N[C@@H]([C]1[CH][CH][CH][CH][C]1C(F)(F)F)C C[C@@H](NC(=O)N1CCO[C@@H](C1)C(N)=O)[C]2[CH][CH][CH][CH][C]2C(F)(F)F InChIKey=DBWKVJGRNOMKIP-SKDRFNHKSA-N InChI=1S/C15H18F3N3O3/c1-9(10-4-2-3-5-11(10)15(16,17)18)20-14(23)21-6-7-24-12(8-21)13(19)22/h2-5,9,12H,6-8H2,1H3,(H2,19,22)(H,20,23)/t9-,12+/m1/s1 InChI=1/C15H18F3N3O3/c1-9(10-4-2-3-5-11(10)15(16,17)18)20-14(23)21-6-7-24-12(8-21)13(19)22/h2-5,9,12H,6-8H2,1H3,(H2,19,22)(H,20,23)/t9-,12+/m1/s1/f/h20H,19H2 2174.8076738648 -1264.8140642 1-A 10426.4824 90 306 396 |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| -26.33887 -26.33411 -26.33343 -20.58915 -20.53049 -20.51393 -15.58986 -15.58829 -15.58087 -11.50382 -11.37339 -11.35713 -11.30476 -11.29101 -11.27741 -11.27541 -11.26608 -11.26420 -11.26331 -11.25486 -11.25260 -11.24713 -11.24663 -11.20758 -1.73501 -1.63247 -1.62875 -1.42457 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3.7643 5.1821 4.0208 3.1247 3.7082 1.5283 3.6870 6.7804 3.0700 3.5832 4.9501 3.0474 9.1446 5.3286 1.4909 2.7037 2.7762 2.5240 1.9212 1.8238 2.3621 1.4066 2.5387 2.5344 1.3497 2.5817 3.5771 2.4026 2.7341 2.4220 2.0017 2.2395 2.2046 2.2501 1.9101 2.5154 3.5600 2.1065 1.7524 10.8031 1.9746 2.3937 1.6009 2.0045 1.5000 1.8843 1.4056 3.7311 1.4716 1.3538 1.2776 1.3345 1.6645 1.2698 1.5518 2.0052 1.8524 2.1263 1.1138 1.0962 1.1020 1.0453 1.1116 2.4261 1.7593 5.8443 1.3090 5.4186 9.3346 9.6538 1.0753 1.0756 1.0813 1.0694 1.0378 1.1034 1.0996 1.1008 1.0868 1.0920 1.0924 1.0880 1.0923 1.0971 1.0942 1.0459 1.0776 1.1068 0.0008 0.0023 0.0040 0.0087 0.0092 0.0377 0.0299 0.0333 0.0396 0.0454 0.0619 0.0903 0.1151 0.1783 0.1591 0.0466 0.1107 0.2052 0.2607 0.1094 0.2298 0.2349 0.4661 0.3385 0.4142 0.3547 0.2654 0.4640 0.4328 0.7739 1.0197 0.5869 0.7889 1.1930 0.9590 0.7658 0.9553 0.3942 0.9896 2.0300 1.0193 1.3436 1.9823 1.3151 4.0211 2.3726 0.6722 1.3897 1.5233 1.4504 1.1521 1.1084 1.5432 1.0025 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237.3676 146.8889 197.7754 124.2962 83.5562 85.1568 115.5494 20.0961 288.9777 139.7942 8.5212 51.5531 41.2151 55.2885 8.6933 103.2969 5.4394 19.3336 18.1858 26.8230 5.7692 32.7127 7.9282 2.6283 84.4431 517.7101 15.7597 182.4062 15.4877 407.2053 419.4661 19.3999 43.1669 24.5224 82.2501 24.0883 25.1358 51.6721 17.3842 8.7938 4.8987 6.9645 1.9118 16.1000 16.9052 5.6967 76.7426 22.3085 91.8437 1.2150 0.7865 0.6939 1.4070 0.7421 0.4708 1.0296 1.8156 1.8386 2.0338 1.8693 0.5541 2.3869 1.1339 0.1832 0.1092 0.1574 0.4921 0.5617 0.7538 1.9609 2.0470 1.7478 2.4680 1.2785 1.1134 0.8226 1.8675 2.3524 1.1557 0.4091 1.0826 1.6299 1.7371 2.6111 3.4175 0.3668 2.5409 0.7281 2.8042 0.8926 0.9345 10.4785 0.3129 0.2733 1.3264 1.0700 12.9462 0.9992 6.4462 4.6689 1.2445 2.3742 0.8670 4.6907 26.2030 0.6398 1.0050 3.9564 4.9291 6.3942 4.5790 5.4511 7.7521 3.9796 5.6979 1.4366 1.4763 2.3230 5.7047 1.9944 1.0793 8.5685 2.9532 3.2260 3.5976 5.9483 4.8010 2.0285 5.0613 4.9826 4.0838 2.5269 5.0909 1.5892 1.8650 9.8752 4.4472 1.5281 0.4266 11.1618 12.9250 6.4507 14.4725 8.8655 0.7805 4.6791 8.7966 2.2833 25.7871 6.4974 5.4872 24.9652 170.3821 5.5932 63.5095 89.6542 55.5026 131.6195 75.6982 34.4093 45.0870 45.0171 57.8278 65.3646 148.7264 132.2251 107.4056 32.0269 42.4900 0.7473 0.7440 0.7417 0.7421 0.7449 0.7156 0.7331 0.7496 0.7468 0.7500 0.7431 0.3905 0.7500 0.2796 0.7203 0.5669 0.5931 0.6884 0.6899 0.7480 0.2418 0.1815 0.2266 0.4232 0.5127 0.7350 0.3845 0.3682 0.5802 0.7476 0.4214 0.5663 0.2869 0.2804 0.3731 0.5222 0.7431 0.4447 0.6888 0.5159 0.1000 0.6478 0.0661 0.4881 0.7492 0.2490 0.7247 0.1468 0.2591 0.3581 0.5354 0.3137 0.6437 0.5547 0.2835 0.0946 0.2137 0.3924 0.7433 0.1495 0.7393 0.7424 0.3596 0.3586 0.6747 0.6511 0.2386 0.7444 0.6626 0.1811 0.3062 0.7432 0.7500 0.6076 0.7476 0.6501 0.6077 0.3877 0.6723 0.0814 0.7291 0.7297 0.5141 0.7280 0.6255 0.7293 0.6779 0.6274 0.2234 0.6721 0.7319 0.7499 0.7156 0.7500 0.6965 0.7497 0.3054 0.4556 0.7495 0.7146 0.2378 0.4918 0.3357 0.2017 0.7436 0.1699 0.0170 0.7290 0.3937 0.6468 0.0963 0.4171 0.2806 0.7470 0.7426 0.1357 0.1998 0.1719 0.1275 0.7064 0.8554 0.8532 0.8517 0.8519 0.8538 0.8342 0.8460 0.8569 0.8551 0.8571 0.8526 0.5617 0.8571 0.4370 0.8374 0.7236 0.7446 0.8155 0.8165 0.8559 0.3894 0.3072 0.3695 0.5947 0.6779 0.8472 0.5555 0.5382 0.7343 0.8555 0.5929 0.7231 0.4459 0.4379 0.5434 0.6861 0.8526 0.6156 0.8157 0.6807 0.1818 0.7863 0.1240 0.6560 0.8566 0.3987 0.8404 0.2560 0.4116 0.5274 0.6974 0.4776 0.7832 0.7136 0.4418 0.1729 0.3522 0.5637 0.8527 0.2601 0.8501 0.8522 0.5290 0.5279 0.8058 0.7887 0.3853 0.8535 0.7971 0.3067 0.4689 0.8527 0.8571 0.7559 0.8556 0.7879 0.7560 0.5588 0.8040 0.1505 0.8434 0.8437 0.6791 0.8426 0.7696 0.8434 0.8080 0.7710 0.3652 0.8039 0.8452 0.8571 0.8342 0.8571 0.8211 0.8569 0.4679 0.6260 0.8568 0.8335 0.3843 0.6593 0.5027 0.3356 0.8529 0.2904 0.0335 0.8432 0.5649 0.7855 0.1756 0.5887 0.4383 0.8551 0.8523 0.2390 0.3330 0.2934 0.2261 0.8279 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 6 6 1 6 6 6 6 6 6 6 9 9 9 7 6 8 7 6 6 8 6 1 6 6 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 18.99840 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4354.2934 15907.0499 18249.1058 0.99983 0.01583 0.00926 -0.01572 0.99981 -0.01194 -0.00945 0.01180 0.99989 1 0.01989 0.00545 0.00475 0.41447 0.11346 0.09889 19.16 37.55 49.27 66.87 78.76 105.21 126.11 140.89 187.12 198.23 222.85 253.93 288.19 326.13 369.41 382.34 385.73 438.70 452.58 485.10 504.39 509.93 538.67 560.24 585.93 654.32 680.43 687.53 713.20 767.82 772.05 834.49 858.11 899.35 915.44 927.95 951.41 952.03 971.10 1025.62 1080.07 1147.80 1186.16 1231.32 1242.96 1250.76 1258.61 1343.84 1388.49 1420.94 1451.50 1461.25 1515.06 1582.49 1585.89 1621.78 1633.16 1642.90 1651.49 1677.64 1703.56 1728.43 1738.64 1757.42 1759.52 1773.69 1805.66 1839.10 1863.23 1900.13 1907.30 1930.92 1938.82 1972.13 1983.32 2022.15 2044.42 2058.81 2086.61 2116.87 2151.09 2162.04 2185.15 2203.85 2221.38 2246.57 2248.58 2263.82 2284.36 2333.71 2346.80 2358.13 2369.71 2378.26 2384.85 2406.74 2449.53 2564.67 2565.09 2611.21 2757.48 2821.78 4576.76 4586.01 4602.72 4621.48 4634.65 4723.21 4747.03 4779.55 4818.73 4828.78 4831.82 4844.93 4866.00 4881.92 4920.80 5531.11 5594.51 5725.50 0.358894 0.380050 0.380995 0.305774 -1264.455171 -1264.434014 -1264.433070 -1264.508290 2.522891D-04 MUNgauss RevisionA2.1 retrievium 09-May-2021 DUDE C[C@H](c1ccccc1C(F)(F)F)NC(=O)N2CCO[C@@H](C2)C(=O)N C51712468 RHF 6-31G(d) (6D,10F) C1 345.130026 |X|Y|Z| 43.736205 25.775167 88.596104 46.396555 15 6 7 8 12 2 1 |36.858105| |12.441647|36.858105| |8.967569|17.701996|0.500000| |7.562259|12.473783|0.245624|36.858105| |6.073205|7.587060|0.155737|13.692442|36.858105| |4.325938|5.009102|0.115757|7.860417|13.764130|36.858105| |3.766099|4.398957|0.109259|6.792343|7.954627|13.784768|36.858105| |4.051773|4.955039|0.130015|7.874607|6.924270|7.981391|13.775293|36.858105| |5.368118|7.386832|0.196744|13.622777|7.976391|6.876746|7.908974|13.723823|36.858105| |4.798595|6.292667|0.206810|7.515604|5.026374|4.452606|5.050323|7.660546|12.624399|36.858105| |3.656965|4.392912|0.136810|5.218724|4.021927|3.885718|4.710053|7.154551|8.102926|14.399014|97.533100| |5.459797|6.326650|0.219118|6.403725|4.453911|3.848001|4.133223|5.564499|8.091204|14.367516|20.172034|97.533100| |4.411741|6.134322|0.221693|6.330454|4.432403|3.854398|4.161631|5.622193|8.093101|14.363561|20.173945|20.122473|97.533100| |7.701660|12.983724|0.255341|7.850197|6.573769|4.523207|3.829724|4.036085|5.292888|4.593168|7.893987|9.862975|11.076603|53.358707| |6.054308|7.794958|0.204269|5.159674|4.464736|3.414268|3.021271|3.206514|4.027665|3.842476|6.867496|8.567755|9.712834|18.920385|36.858105| |6.101684|6.974361|0.209948|4.547672|3.815067|3.006665|2.741775|2.974057|3.749234|3.806435|6.830852|8.973739|9.651346|11.509835|15.811134|73.516695| |4.336154|5.176050|0.135932|4.037613|3.774947|3.039801|2.688474|2.774196|3.299458|3.125610|5.845780|6.818275|7.896248|11.120978|13.874333|15.034378|53.358707| |3.466334|3.927678|0.109654|3.176586|2.951886|2.482219|2.262498|2.355088|2.745389|2.709172|5.210154|5.993462|6.923845|7.105656|7.853830|12.433350|17.828998|36.858105| |2.922848|3.155242|0.085782|2.668565|2.581286|2.223261|2.014966|2.052451|2.324594|2.260262|4.444464|5.014855|5.607956|5.481440|5.260426|8.483892|10.680207|12.562976|36.858105| |2.716829|2.979705|0.079381|2.625430|2.614941|2.285680|2.055289|2.057477|2.288369|2.178946|4.320591|4.740519|5.368936|5.225911|4.595919|7.004403|9.317888|7.922124|13.529319|73.516695| |3.060093|3.391170|0.087017|3.016628|3.096507|2.666612|2.333532|2.295807|2.553688|2.357585|4.625075|5.082591|5.730195|6.237185|5.180604|7.343083|10.695463|6.745505|8.159800|24.227593|36.858105| |3.198344|3.394180|0.085649|2.984153|3.104355|2.652793|2.293550|2.240887|2.493880|2.289239|4.482787|5.015943|5.459877|6.143730|5.051182|7.319419|9.567839|5.924872|7.341127|16.607722|17.498103|0.500000| |3.725676|4.455183|0.112685|3.869529|3.878279|3.204881|2.780408|2.773590|3.176736|2.895377|5.530464|6.126687|7.179338|9.215879|7.609208|9.412982|17.881565|7.789843|6.704460|14.005831|12.476075|0.247674|36.858105| |2.620403|2.897191|0.074241|2.726806|2.890628|2.591701|2.271114|2.186864|2.357957|2.150597|4.301908|4.573689|5.164151|5.046206|3.854448|5.659045|6.878921|4.503374|5.180984|14.131349|12.515699|0.250570|7.614929|36.858105| |2.677384|2.971419|0.074705|2.895121|3.184899|2.896203|2.489639|2.342044|2.487055|2.214061|4.436777|4.662163|5.237269|5.118160|3.669010|5.349827|6.122690|3.805861|4.073908|9.667248|8.066437|0.194438|6.704277|15.848693|73.516695| |2.234715|2.439291|0.063860|2.306963|2.410762|2.207335|1.978661|1.918144|2.047521|1.902315|3.863554|4.063553|4.578951|4.080267|3.169657|4.859706|5.484270|3.936732|4.753309|12.987033|7.843820|0.174954|5.300450|14.215526|15.063485|53.358707| |17.565318|8.835276|0.215041|6.914408|5.454413|4.170816|3.810115|4.220808|5.555714|5.164780|8.940351|14.497428|9.977199|7.611666|4.644927|8.627487|4.799844|2.952945|2.527902|4.198193|2.611276|0.075164|3.103104|2.290077|4.170396|2.706398|0.500000| |17.568620|8.777001|0.174377|6.864599|6.619600|4.652609|3.825628|3.871131|4.795075|4.048661|7.260486|9.829826|8.343755|9.453767|5.359369|8.976867|5.631519|3.271507|2.862713|4.831844|3.136720|0.093198|3.736117|2.722514|5.032362|3.128138|0.300537|0.500000| |17.622329|8.848569|0.217023|5.513675|4.631333|3.509602|3.121749|3.350687|4.279800|4.104371|7.263516|10.650886|8.964050|9.521800|6.571835|13.263098|6.279156|3.788574|3.169272|5.062152|3.139161|0.092199|3.745986|2.619723|4.649110|3.065839|0.300869|0.300293|0.500000| |6.280989|7.117761|0.142567|8.935012|17.726688|8.958547|5.664174|4.979385|5.662371|4.086767|7.508031|8.567104|8.503554|9.688341|4.800017|7.079707|5.627160|3.147336|2.797464|5.071960|3.479934|0.099382|4.331081|3.221367|6.389688|3.577010|0.145953|0.212761|0.136292|0.500000| |3.730785|4.102938|0.096188|5.619036|8.934507|17.719666|8.914629|5.660388|4.954205|3.558440|7.205362|7.145227|7.155909|5.333503|3.068519|4.803697|3.840977|2.326640|2.132725|3.950944|2.611404|0.072761|3.046813|2.600877|5.270359|3.019139|0.099203|0.114974|0.086733|0.216765|0.500000| |3.125959|3.524486|0.089679|4.910905|5.647441|8.902419|17.728905|8.929299|5.636322|4.123393|9.216071|7.810313|7.873894|4.312687|2.593709|4.226183|3.213526|2.025452|1.830496|3.339153|2.115119|0.057724|2.462562|2.092947|4.088089|2.514688|0.088392|0.088759|0.074016|0.124358|0.213978|0.500000| |3.423402|4.046037|0.111306|5.624868|4.982875|5.673500|8.953189|17.772116|8.933779|7.158376|18.801495|11.780741|11.961089|4.599978|2.807617|4.724879|3.356126|2.146315|1.880930|3.344423|2.065922|0.055826|2.454271|1.979319|3.737491|2.398780|0.100666|0.090079|0.081265|0.108045|0.124459|0.216020|0.500000| |5.822636|9.115487|0.196759|7.784067|7.172247|5.007589|4.160738|4.268613|5.385080|4.461744|7.853807|9.032027|10.861649|26.099197|9.425744|11.023324|10.322621|4.909214|3.901520|6.989920|4.855162|0.127400|7.668804|4.086787|7.598501|4.401969|0.128069|0.156052|0.144098|0.212300|0.120492|0.095223|0.098228|0.500000| |3.118501|3.634806|0.104059|3.043031|2.805071|2.403030|2.228921|2.339076|2.705862|2.709984|5.271301|5.885841|7.097554|6.347751|6.386543|10.292008|12.384466|17.494544|8.911027|12.515880|5.820480|0.134673|6.874107|4.273401|6.456306|5.264457|0.075517|0.081163|0.092320|0.081148|0.062371|0.055721|0.059807|0.127523|0.500000| |3.601283|3.949085|0.113632|3.103061|2.822339|2.369084|2.180288|2.298189|2.705462|2.733531|5.243810|6.209405|6.974564|6.725733|7.638867|14.837546|12.531496|17.688780|8.868396|10.157798|5.051029|0.133544|5.683319|3.638852|5.661409|4.430395|0.085754|0.092205|0.113698|0.082843|0.061320|0.054198|0.058506|0.122560|0.300852|0.500000| |2.563656|2.746053|0.076054|2.359672|2.270815|1.989485|1.829885|1.872551|2.101999|2.074954|4.136176|4.617204|5.161239|4.564927|4.238118|7.208618|7.697301|8.849095|17.618626|16.884330|5.879683|0.148664|5.003347|4.327605|6.163473|5.832933|0.062876|0.069290|0.077154|0.067339|0.053099|0.046567|0.048210|0.090615|0.218042|0.207944|0.500000| |3.025702|3.138412|0.084075|2.629960|2.568164|2.201577|1.978502|2.003223|2.267911|2.191333|4.303202|4.934020|5.334963|5.373450|5.087861|8.420123|9.464191|8.858275|17.522803|16.543795|7.299040|0.221020|5.861813|4.770785|6.894068|5.871391|0.072263|0.083511|0.092751|0.078484|0.058991|0.049926|0.050846|0.103491|0.174049|0.216345|0.300038|0.500000| |4.096894|4.923578|0.117531|4.426590|4.694917|3.778457|3.145922|3.058223|3.486667|3.042910|5.770404|6.391822|7.327280|10.494897|7.118193|8.769000|12.381533|5.656196|5.054157|10.222752|9.006287|0.222495|17.701306|6.989536|12.973027|6.470534|0.093432|0.118477|0.110166|0.153212|0.100509|0.076515|0.073664|0.265335|0.140310|0.127718|0.110486|0.133249|0.500000| |3.326257|4.092277|0.107009|3.717917|3.677525|3.135901|2.788861|2.803124|3.170647|2.920056|5.645703|6.031278|7.409831|7.907261|6.234195|8.238176|12.325844|6.807339|5.737490|12.346742|8.859501|0.174443|17.489039|7.087257|11.299141|7.220374|0.079151|0.091060|0.091506|0.109140|0.082403|0.069087|0.069590|0.193647|0.196979|0.140322|0.128903|0.132833|0.300733|0.500000| |2.168515|2.356469|0.062523|2.195630|2.253097|2.053599|1.860011|1.825251|1.961494|1.849918|3.760997|3.978643|4.485204|3.918292|3.137310|4.899562|5.491919|4.204470|5.398122|15.436700|7.409603|0.165622|4.991158|9.353617|10.826916|26.110116|0.053731|0.061283|0.061481|0.067681|0.056802|0.048211|0.046842|0.084665|0.115807|0.096177|0.140794|0.131817|0.119141|0.138913|0.500000| 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