Version2.4 2021-05-07T00:57:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 26-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C1CCC2(CC1)C(=O)N(C(=O)N2)CN3CCC[C@H](C3)C(F)(F)F C23384414 RHF 6-31G(d) (6D,7F) C1CCC2(CC1)C(=O)N(C(=O)N2)CN3CCC[C@H](C3)C(F)(F)F C01[X(C15H22F3N3O2)] 129 C1 389 O=C1NC2(C(=O)N1CN1CCC[C@H](C1)C(F)(F)F)CCCCC2 O=C1NC2(C(=O)N1CN1CCC[C@H](C1)C(F)(F)F)CCCCC2 FC(F)(F)[C@@H]1CCCN(C1)CN2C(=O)NC3(CCCCC3)C2=O InChIKey=NTIMSIZZGCLFCT-LLVKDONJSA-N InChI=1S/C15H22F3N3O2/c16-15(17,18)11-5-4-8-20(9-11)10-21-12(22)14(19-13(21)23)6-2-1-3-7-14/h11H,1-10H2,(H,19,23)/t11-/m1/s1 InChI=1/C15H22F3N3O2/c16-15(17,18)11-5-4-8-20(9-11)10-21-12(22)14(19-13(21)23)6-2-1-3-7-14/h11H,1-10H2,(H,19,23)/t11-/m1/s1/f/h19H C1CCC2(CC1)C(=O)N(C(=O)N2)CN3CCC[C@H](C3)C(F)(F)F C01[X(C15H22F3N3O2)] 129 C01 389 O=C1NC2(C(=O)N1CN1CCC[C@H](C1)C(F)(F)F)CCCCC2 O=C1NC2(C(=O)N1CN1CCC[C@H](C1)C(F)(F)F)CCCCC2 FC(F)(F)[C@@H]1CCCN(C1)CN2C(=O)NC3(CCCCC3)C2=O InChIKey=NTIMSIZZGCLFCT-LLVKDONJSA-N InChI=1S/C15H22F3N3O2/c16-15(17,18)11-5-4-8-20(9-11)10-21-12(22)14(19-13(21)23)6-2-1-3-7-14/h11H,1-10H2,(H,19,23)/t11-/m1/s1 InChI=1/C15H22F3N3O2/c16-15(17,18)11-5-4-8-20(9-11)10-21-12(22)14(19-13(21)23)6-2-1-3-7-14/h11H,1-10H2,(H,19,23)/t11-/m1/s1/f/h19H 2126.5669106945 -1192.3178109 1-A 10037.6875 88 301 389 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.32929 -26.32880 -26.32857 -20.55484 -20.53818 -15.61447 -15.59724 -15.56033 -11.48914 -11.39324 -11.36768 -11.30178 -11.29926 -11.26136 -11.25006 -11.24913 -11.24202 -11.23860 -11.23794 -11.23540 -11.23268 -11.23232 -11.22631 -1.72656 -1.62382 -1.62348 -1.44028 -1.40953 -1.31284 -1.26642 -1.21752 -1.12954 -1.11010 -1.04990 -1.03432 -1.03062 -0.98119 -0.95634 -0.89873 -0.87768 -0.87562 -0.86341 -0.84706 -0.81887 -0.80933 -0.80257 -0.78528 -0.77682 -0.75632 -0.70963 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3234.2735 16139.0738 17100.1284 0.99975 -0.02226 0.00095 0.02225 0.99973 0.00641 -0.00109 -0.00639 0.99998 1 0.02678 0.00537 0.00507 0.55801 0.11182 0.10554 15.42 34.52 56.86 77.48 99.36 145.79 150.41 173.61 198.91 220.71 269.98 334.28 347.10 378.08 395.50 417.57 431.82 457.87 484.51 545.39 569.21 587.21 601.42 628.03 648.94 682.27 732.95 757.77 762.33 803.45 860.44 890.85 898.65 934.73 995.90 1088.82 1099.97 1162.70 1170.78 1236.22 1245.15 1260.29 1274.53 1315.48 1350.44 1364.55 1390.97 1416.21 1421.13 1437.47 1484.45 1499.45 1525.97 1563.74 1579.25 1599.30 1635.80 1640.64 1665.58 1707.36 1749.27 1754.50 1779.14 1815.17 1832.04 1855.86 1866.13 1870.45 1888.94 1924.58 1926.36 1968.15 1981.75 2026.56 2040.75 2042.79 2057.58 2073.68 2085.13 2088.80 2131.63 2144.06 2165.14 2171.64 2186.97 2190.36 2197.43 2198.97 2205.13 2215.33 2243.02 2265.80 2275.58 2305.29 2322.17 2341.01 2348.11 2350.66 2363.36 2363.77 2364.55 2376.22 2382.31 2387.12 2406.43 2845.30 2935.41 4484.71 4513.03 4583.75 4590.73 4598.17 4620.07 4624.94 4628.93 4637.32 4664.58 4665.26 4668.78 4671.46 4674.30 4679.56 4695.01 4705.60 4706.15 4731.23 4742.27 4786.91 5627.29 0.405884 0.425547 0.426492 0.354872 -1191.911927 -1191.892264 -1191.891319 -1191.962939 2.402147D-04 MUNgauss RevisionA2.1 retrievium 07-May-2021 DUDE C1CCC2(CC1)C(=O)N(C(=O)N2)CN3CCC[C@H](C3)C(F)(F)F C23384414 RHF 6-31G(d) (6D,10F) C1 333.166412 |X|Y|Z| 89.627965 35.237719 27.618730 44.349120 17 6 7 14 3 |36.858105| |12.442819|36.858105| |7.525739|12.438039|36.858105| |6.406382|7.487067|12.379571|36.858105| |7.526335|6.443101|7.534786|12.400865|36.858105| |12.442654|7.536266|6.447420|7.499214|12.441992|36.858105| |4.364238|4.906068|7.587336|12.478465|7.568501|4.903161|36.858105| |3.936498|4.240255|6.200188|7.846524|6.293530|4.270349|16.004506|73.516695| |3.589732|4.082005|5.617683|8.150099|5.521713|4.047019|13.922714|14.831983|53.358707| |3.788493|4.400831|5.598924|8.101659|5.472435|4.342229|8.340093|9.874585|18.656515|36.858105| |3.176655|3.636383|4.278776|5.431947|4.169221|3.571081|5.557649|7.484675|11.272855|15.948151|73.516695| |5.114424|6.081074|7.639858|13.091760|7.661349|6.099716|8.332598|9.819914|11.787477|14.076435|14.795142|53.358707| |2.837931|3.153220|4.072742|5.090015|4.001629|3.121087|7.679854|11.765988|17.870563|7.561850|11.582068|7.196616|36.858105| |2.620580|2.989391|3.858928|4.312026|3.375433|2.747869|6.026675|10.123509|10.807434|5.643713|9.164128|5.905197|13.218998|53.358707| |2.429927|2.818595|3.482709|3.740651|2.945719|2.511306|4.608456|7.407810|8.225762|5.278072|9.603515|5.488273|7.862944|17.811564|36.858105| |2.247444|2.627577|3.182791|3.191774|2.568508|2.249616|3.757424|6.341768|5.948467|3.939192|7.014681|4.497768|5.084020|10.604658|12.500975|36.858105| |2.008158|2.282740|2.732176|2.753026|2.304113|2.015337|3.287327|5.859743|4.988176|3.202175|5.621630|3.754208|4.436306|8.970616|7.570243|12.464895|36.858105| |2.120976|2.377720|2.915480|2.983208|2.514829|2.145280|3.749533|7.059784|5.504910|3.311116|5.576692|3.910321|5.087673|10.634259|6.582246|7.601663|12.427531|36.858105| |2.282677|2.585773|3.227476|3.199184|2.669549|2.271340|4.026410|7.796011|5.600769|3.342140|5.471090|4.061408|4.820543|9.671447|5.800642|6.861414|8.855868|17.556666|0.500000| |2.275238|2.522518|3.146349|3.422630|2.866159|2.371559|4.588091|8.564128|7.181953|4.022521|6.700959|4.532108|7.875757|17.866641|7.867084|6.561011|7.540253|12.432529|0.248322|36.858105| |1.863312|2.040647|2.431352|2.485241|2.181116|1.886033|3.033372|5.835666|4.325291|2.672904|4.544511|3.238330|3.874272|6.861925|4.437670|4.939473|7.571803|12.607378|0.253427|7.591013|36.858105| |1.708051|1.853631|2.170960|2.255952|2.005100|1.747365|2.712719|5.100651|3.968913|2.506100|4.364404|3.005952|3.613956|6.091534|4.149371|4.425387|6.530517|8.066977|0.163183|6.509080|14.350080|97.533100| |1.888502|2.034290|2.428375|2.501965|2.242253|1.921182|3.086752|6.180542|4.252684|2.586062|4.317189|3.184371|3.751019|6.186755|3.767164|3.922940|5.158633|8.103709|0.205961|6.666727|14.365879|20.112960|97.533100| |1.751463|1.923088|2.253621|2.242922|1.981187|1.745486|2.646745|5.054485|3.704474|2.358220|4.026687|2.918669|3.154196|5.421684|3.732086|4.431274|6.619338|8.116561|0.206206|5.169571|14.372087|20.102527|20.109085|97.533100| |17.542854|8.818981|5.487475|4.814074|5.486981|8.815356|3.526235|5.719763|4.140412|3.265751|5.054215|5.773749|2.476837|3.141859|2.181481|2.037932|1.827796|1.907214|0.056610|2.026652|1.692382|3.517355|3.844078|3.607370|0.500000| |17.506595|8.859124|6.780074|5.635877|6.783192|8.856602|4.192231|7.128895|4.569575|3.375699|5.051782|5.857003|2.721418|3.462557|2.323595|2.176160|1.977780|2.117450|0.063908|2.252742|1.878600|3.847836|4.333255|3.988451|0.303348|0.500000| |8.808240|17.549477|8.861799|5.480389|4.840903|5.489960|4.092761|6.603520|4.740966|3.661059|5.572529|6.323593|2.814102|3.751994|2.632420|2.533481|2.217496|2.292878|0.069901|2.370504|1.982887|4.033449|4.435884|4.267418|0.211149|0.215176|0.500000| |8.837450|17.494228|8.816803|6.705330|5.627576|6.751430|4.490611|6.689495|5.472512|4.659195|7.044974|8.980007|3.107038|3.986244|2.846955|2.630397|2.248464|2.294167|0.068235|2.442652|1.963453|4.058458|4.352411|4.161610|0.215144|0.173739|0.304493|0.500000| |6.789751|8.838225|17.552305|8.917145|6.843435|5.687889|7.103847|12.111319|6.780373|4.569977|6.409881|7.650187|3.842671|5.069113|3.261210|3.053983|2.709380|2.970688|0.093408|3.158590|2.510177|4.970836|5.746561|5.259176|0.139328|0.199850|0.214943|0.173341|0.500000| |5.481101|8.789841|17.545082|8.828540|5.496425|4.836044|6.953129|10.084634|7.855784|5.813427|8.099320|9.685818|4.286993|5.839381|4.000784|3.722297|3.076913|3.209677|0.099606|3.394052|2.607298|5.200204|5.730201|5.462851|0.123040|0.139209|0.212109|0.213819|0.302679|0.500000| |6.788926|5.685282|6.840176|8.921774|17.554204|8.832292|7.085884|12.335178|6.685322|4.498031|6.288412|7.661063|3.780763|4.455696|2.797569|2.487558|2.281023|2.540343|0.075872|2.868219|2.230846|4.569066|5.252787|4.568319|0.139305|0.199909|0.127448|0.131042|0.203485|0.140411|0.500000| |5.483636|4.835483|5.498936|8.849598|17.555547|8.798814|6.929690|10.298971|7.623401|5.584442|7.719570|9.738416|4.150178|4.556077|2.910994|2.486757|2.248543|2.456940|0.071041|2.863959|2.148272|4.507422|4.982559|4.348338|0.123073|0.139277|0.106647|0.126103|0.140477|0.123549|0.302498|0.500000| |8.833885|6.756328|5.640275|6.729509|8.829839|17.500138|4.495080|6.736863|5.432193|4.593396|6.895989|9.035988|3.077908|3.662704|2.517720|2.235144|1.980170|2.073853|0.060277|2.299112|1.818244|3.827217|4.122079|3.785760|0.214765|0.173669|0.138821|0.197567|0.131245|0.126290|0.173399|0.214294|0.500000| |8.812337|5.490830|4.841423|5.485577|8.860693|17.549310|4.087539|6.660610|4.688895|3.602972|5.446151|6.341422|2.774442|3.334524|2.236249|2.017917|1.838634|1.964769|0.057507|2.165786|1.756310|3.682190|4.059061|3.667013|0.211260|0.215087|0.123164|0.138826|0.127422|0.106633|0.214629|0.212200|0.304290|0.500000| |5.244944|6.308238|6.669486|8.723567|6.410914|6.096977|5.854846|7.702628|8.279470|9.363629|13.131896|26.099467|4.251353|4.979480|3.565744|3.013239|2.514641|2.561767|0.073649|2.891815|2.151711|4.529954|4.733350|4.425442|0.126254|0.117243|0.133328|0.215871|0.136525|0.176057|0.133479|0.166121|0.205054|0.128934|0.500000| |2.609687|2.867322|3.528164|4.380147|3.589014|2.900963|5.771665|8.783257|12.679577|7.328274|13.192954|6.699601|17.575635|12.262098|7.437354|4.698519|4.079247|4.369924|0.111319|6.344819|3.474801|7.647967|7.447201|6.457643|0.064395|0.068706|0.071206|0.080421|0.090925|0.102790|0.092303|0.106195|0.081530|0.072325|0.114372|0.500000| |2.739653|2.944917|3.757673|4.704881|3.971972|3.045628|7.246172|12.809193|12.695291|5.818317|8.898643|6.207289|17.660045|12.556880|5.756786|4.230371|4.003979|4.893252|0.129374|7.778998|3.954594|8.307516|9.100941|7.117674|0.066354|0.074371|0.073344|0.079084|0.102359|0.105671|0.108116|0.116856|0.081848|0.076804|0.103325|0.300816|0.500000| |2.646852|3.136912|3.869657|4.181490|3.185633|2.739301|4.906313|7.406791|9.155563|6.586717|12.580089|6.530932|7.397679|12.498991|17.616873|8.850872|5.512927|4.923215|0.129742|5.697880|3.582026|7.559502|7.114819|7.043935|0.065965|0.068985|0.080374|0.090095|0.096739|0.126379|0.081867|0.086948|0.077532|0.066726|0.118585|0.203210|0.146216|0.500000| |2.189044|2.481162|2.967957|3.239664|2.654729|2.290074|3.896049|6.344990|6.912866|4.627701|8.960981|4.831679|6.860003|12.284140|17.398529|8.835790|6.778085|5.743019|0.133185|7.038149|4.234506|9.581380|8.049788|7.960236|0.055215|0.058123|0.064399|0.070153|0.077497|0.091877|0.069956|0.074391|0.064336|0.057404|0.088884|0.209989|0.147899|0.302870|0.500000| |2.443276|2.925455|3.605052|3.455518|2.725541|2.394363|4.008958|6.780676|6.047225|4.006068|6.858115|4.746487|4.777919|9.529618|8.907422|17.535379|8.846654|6.804545|0.201089|5.724783|4.539764|8.723805|8.467776|9.544454|0.061182|0.065921|0.079328|0.080548|0.096523|0.121448|0.073676|0.071722|0.065526|0.059144|0.088318|0.117799|0.111842|0.216885|0.173892|0.500000| |2.095081|2.444631|2.864495|2.853460|2.333777|2.089994|3.217888|5.368820|5.076023|3.560419|6.594316|4.118875|4.183966|7.669897|8.868479|17.546564|8.833958|5.520058|0.139971|4.915698|4.089389|8.684157|7.429867|8.639028|0.053470|0.055980|0.065925|0.069088|0.075507|0.092618|0.062293|0.062986|0.058346|0.052276|0.078695|0.113318|0.098113|0.212004|0.215899|0.302289|0.500000| |1.903517|2.163843|2.547703|2.501816|2.119903|1.883314|2.904032|5.223508|4.260838|2.796910|4.895427|3.378919|3.601131|6.720597|5.507051|8.808774|17.572879|8.808863|0.214572|5.494010|6.890160|13.074452|10.753452|16.524210|0.048461|0.052368|0.059292|0.059036|0.070834|0.079711|0.058664|0.057009|0.051272|0.047933|0.063728|0.092498|0.092229|0.123512|0.138925|0.215105|0.209975|0.500000| |1.851463|2.075634|2.440490|2.505965|2.135491|1.878511|2.961729|5.242219|4.571864|2.989087|5.386045|3.475882|4.152076|7.793679|6.779520|8.853723|17.529151|8.852862|0.173933|6.774170|6.975413|16.488467|10.795890|13.430696|0.047136|0.050482|0.055749|0.057261|0.066785|0.075077|0.058448|0.058699|0.051644|0.047952|0.065163|0.111470|0.105358|0.139280|0.198525|0.173768|0.216042|0.302926|0.500000| |2.066676|2.260800|2.738773|3.011825|2.589331|2.174987|3.874406|7.053867|6.209686|3.669085|6.378039|4.105690|6.827675|12.229175|6.999910|5.725066|6.764535|8.826791|0.174374|17.422296|6.976139|16.398623|13.531001|10.778687|0.051709|0.056558|0.058996|0.061557|0.075534|0.081139|0.071356|0.073193|0.059225|0.055711|0.073947|0.176021|0.190786|0.143310|0.207707|0.131919|0.128571|0.138879|0.198614|0.500000| |2.338447|2.544445|3.194212|3.520319|3.022866|2.455619|4.872670|9.836478|7.106947|3.854672|6.217233|4.479778|7.393015|12.546739|5.700425|4.921689|5.509658|8.867185|0.218706|17.614757|6.947216|13.043816|16.779723|10.847325|0.057467|0.065159|0.066185|0.067361|0.091333|0.092930|0.086025|0.084239|0.065144|0.062802|0.078687|0.159088|0.244079|0.128088|0.143712|0.128670|0.108209|0.123599|0.139271|0.301032|0.500000| 1190.764004 -7056.131533 2699.302607 -152.819963 -3318.884885 2126.567064 -1192.317821 2.001305 4062000000000004 435CEA31ABD078AA 42E50769F151CC1F 41C52C05C8000000 C094D00000000000 42AD02A7E479F804