Version2.2 2021-02-09T04:58:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1NC(=O)C2CCN(CC2)c3c4c(nc[nH]4)ncn3)OC(F)(F)F C09059805 RHF 6-31G(d) (6D,7F) c1cc(ccc1NC(=O)C2CCN(CC2)c3c4c(nc[nH]4)ncn3)OC(F)(F)F C01[X(C18H17F3N6O2)] 132 C1 469 O=C(C1CCN(CC1)c1ncnc2c1[nH]cn2)Nc1ccc(cc1)OC(F)(F)F O=C(C1CCN(CC1)c1ncnc2c1[nH]cn2)Nc1ccc(cc1)OC(F)(F)F FC(F)(F)Oc1ccc(NC(=O)C2CCN(CC2)c3ncnc4nc[nH]c34)cc1 InChIKey=KMLHPWZHRJPBMQ-UHFFFAOYSA-N InChI=1S/C18H17F3N6O2/c19-18(20,21)29-13-3-1-12(2-4-13)26-17(28)11-5-7-27(8-6-11)16-14-15(23-9-22-14)24-10-25-16/h1-4,9-11H,5-8H2,(H,26,28)(H,22,23,24,25) InChI=1/C18H17F3N6O2/c19-18(20,21)29-13-3-1-12(2-4-13)26-17(28)11-5-7-27(8-6-11)16-14-15(23-9-22-14)24-10-25-16/h1-4,9-11H,5-8H2,(H,26,28)(H,22,23,24,25)/f/h22,26H c1cc(ccc1NC(=O)C2CCN(CC2)c3c4c(nc[nH]4)ncn3)OC(F)(F)F C01[X(C18H17F3N6O2)] 132 C01 469 O=C(C1CCN(CC1)c1ncnc2c1[nH]cn2)Nc1ccc(cc1)OC(F)(F)F O=C([C@@H]1CC[N@](CC1)[C]1[N][CH][N][C]2[C]1[NH][CH]=[N]2)N[C]1[CH][CH][C]([CH][CH]1)OC(F)(F)F FC(F)(F)O[C]1[CH][CH][C]([CH][CH]1)NC(=O)C2CCN(CC2)[C]3[N][CH][N][C]4N=CN[C]34 InChIKey=KMLHPWZHRJPBMQ-UHFFFAOYSA-N InChI=1S/C18H17F3N6O2/c19-18(20,21)29-13-3-1-12(2-4-13)26-17(28)11-5-7-27(8-6-11)16-14-15(23-9-22-14)24-10-25-16/h1-4,9-11H,5-8H2,(H,26,28)(H,22,23,24,25) InChI=1/C18H17F3N6O2/c19-18(20,21)29-13-3-1-12(2-4-13)26-17(28)11-5-7-27(8-6-11)16-14-15(23-9-22-14)24-10-25-16/h1-4,9-11H,5-8H2,(H,26,28)(H,22,23,24,25)/f/h22,26H 2582.2810127866 -1466.3174784 1-A 24516.0400 105 364 469 |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| -26.34927 -26.34852 -26.34817 -20.63141 -20.54911 -15.64042 -15.62337 -15.58990 -15.56077 -15.55849 -15.55664 -11.56077 -11.37155 -11.33726 -11.33018 -11.31153 -11.30596 -11.30125 -11.30046 -11.28195 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6.2927 6.3586 7.4540 8.3354 5.6985 5.8776 4.5267 6.0806 5.4384 2.4792 3.8003 9.0964 4.6865 4.0749 5.3140 5.1724 6.1270 3.8309 2.7789 1.4667 3.0691 2.9661 3.7887 7.0019 3.9324 1.2544 6.1191 3.4452 4.6484 4.2071 8.9882 10.8542 2.8208 9.1264 5.9027 6.2638 4.8291 6.4496 4.9191 6.2352 5.2799 3.2690 2.3442 2.3922 7.6460 4.4385 1.4210 3.8721 1.7974 4.9329 9.5820 3.2791 2.3218 1.4637 3.4807 1.3923 1.6385 1.4622 1.3534 2.5723 2.5645 2.3981 2.0284 2.4071 1.9275 2.6425 2.2796 3.7433 2.7079 1.4519 1.7617 1.5511 4.4226 2.6867 2.8592 1.9298 11.3299 2.7828 1.5324 1.6847 2.4337 2.7204 1.3444 1.3189 8.9440 1.8374 1.4843 2.2864 1.5729 1.4692 2.6004 2.1969 1.9326 2.4304 1.9709 1.0950 1.1042 1.0918 1.7161 1.6677 2.4451 4.6315 2.1559 9.8286 4.2837 5.7002 7.2005 8.5166 1.0760 1.0756 1.0841 1.0640 1.0675 1.1024 1.0985 1.0900 1.0922 1.0912 1.0928 1.0935 1.0954 1.0997 1.0936 1.0781 1.0824 0.0002 0.0014 0.0017 0.0050 0.0059 0.0060 0.0158 0.0263 0.0309 0.0470 0.0888 0.0830 0.1463 0.1297 0.2158 0.2020 0.1033 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12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 1.00783 14.00307 12.00000 14.00307 15.99491 12.00000 18.99840 18.99840 18.99840 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 2464.8168 45894.5700 46888.5371 1.00000 -0.00018 -0.00227 0.00020 0.99993 0.01165 0.00226 -0.01165 0.99993 1 0.03514 0.00189 0.00185 0.73220 0.03932 0.03849 10.50 24.27 29.09 46.58 55.39 71.27 88.46 121.11 130.76 148.77 193.42 226.24 295.73 317.26 353.12 361.21 382.56 426.66 445.91 477.21 531.29 546.87 578.23 590.63 609.23 621.47 641.53 671.73 726.94 742.66 755.87 809.73 827.06 843.38 862.05 893.29 920.01 961.74 972.85 989.09 1025.93 1037.36 1063.04 1098.48 1148.12 1151.48 1176.33 1218.88 1260.76 1290.95 1291.88 1301.57 1320.34 1338.78 1374.38 1402.60 1431.81 1473.66 1475.29 1481.41 1503.39 1514.03 1542.93 1567.73 1595.28 1595.65 1603.32 1606.81 1645.25 1725.31 1731.26 1737.99 1752.65 1782.95 1831.31 1835.70 1852.85 1860.71 1868.94 1884.91 1927.49 1958.87 1984.52 1992.45 2003.82 2027.03 2032.98 2061.84 2064.64 2086.79 2095.84 2121.08 2132.87 2149.91 2173.92 2184.49 2194.29 2226.48 2247.31 2257.33 2271.76 2279.82 2342.08 2363.28 2374.51 2393.39 2410.79 2434.61 2446.87 2475.28 2557.09 2594.06 2620.46 2622.74 2823.99 4534.60 4570.50 4584.85 4628.30 4638.02 4702.98 4727.73 4748.66 4780.41 4828.62 4881.15 4892.38 4898.10 4954.51 4994.35 5588.70 5636.83 0.380379 0.402719 0.403663 0.322781 -1465.937099 -1465.914760 -1465.913815 -1465.994697 2.712796D-04 MUNgauss RevisionA2.1 retrievium 09-Feb-2021 DUDE c1cc(ccc1NC(=O)C2CCN(CC2)c3c4c(nc[nH]4)ncn3)OC(F)(F)F C09059805 RHF 6-31G(d) (6D,10F) C1 406.136509 |X|Y|Z| 32.818067 22.986580 151.362507 48.514164 23 6 7 17 6 |36.858105| |13.798552|36.858105| |8.004161|13.810525|36.858105| |6.911203|7.948847|13.827420|36.858105| |7.931447|6.847757|7.949302|13.753368|36.858105| |13.680572|7.896720|6.882630|7.939057|13.693846|36.858105| |7.980957|5.193164|4.564225|5.126489|7.715529|13.530379|53.358707| |5.149557|3.887469|3.677787|4.307492|6.260891|7.614048|19.025858|36.858105| |4.443677|3.602268|3.625605|4.499961|6.592101|6.517167|11.456445|15.888904|73.516695| |3.991112|3.127832|2.904676|3.224624|4.196322|5.011741|10.675387|12.510275|14.233762|36.858105| |3.455047|2.804176|2.629511|2.891759|3.622025|4.152393|7.797225|7.606866|10.882251|12.387104|36.858105| |2.794241|2.339538|2.191933|2.357217|2.824336|3.178422|5.564055|4.928702|7.566547|7.530795|12.487561|36.858105| |2.500157|2.129436|2.027226|2.199583|2.616151|2.859170|4.886266|4.456107|7.253236|6.566598|7.804796|13.067043|53.358707| |2.653841|2.239719|2.124363|2.309661|2.772663|3.057809|5.323117|4.931302|7.872113|7.577371|6.591997|7.847455|17.733034|36.858105| |3.189880|2.630561|2.510192|2.800202|3.507063|3.881006|7.138577|7.576170|11.834086|12.442767|7.598073|6.545033|10.556172|12.498709|36.858105| |2.124464|1.848875|1.767440|1.896667|2.198238|2.368734|3.882346|3.363180|5.624861|4.455175|5.140876|7.875598|18.663227|7.867154|5.126974|36.858105| |1.906738|1.684814|1.629778|1.754593|2.010172|2.121978|3.392977|2.924896|5.063339|3.648579|3.947848|5.125241|10.626268|6.259440|4.411093|13.654025|36.858105| |1.687464|1.509738|1.461616|1.559014|1.757533|1.847365|2.893022|2.421909|4.201324|2.913993|3.151753|3.972548|7.037282|4.392719|3.353289|7.960974|13.748401|36.858105| |1.561248|1.410476|1.376855|1.471893|1.646237|1.708082|2.635556|2.198489|3.882625|2.564005|2.696118|3.201461|5.513829|3.706442|2.985571|5.342035|8.416620|13.879897|53.358707| |1.643755|1.481907|1.454638|1.569179|1.765912|1.819134|2.815333|2.388334|4.279296|2.774774|2.856346|3.300454|5.899682|4.128991|3.360362|5.342106|8.748838|9.053352|20.151329|36.858105| |1.860781|1.655858|1.619988|1.759901|2.012856|2.088089|3.299978|2.874592|5.131229|3.453590|3.550954|4.177068|8.247588|5.731405|4.395090|7.394788|13.788550|8.673302|11.672638|14.073899|53.358707| |1.968193|1.747356|1.720282|1.888957|2.178301|2.239814|3.550380|3.162440|5.767030|3.756880|3.760624|4.199560|8.280551|6.147463|5.018486|6.350234|8.920921|6.030246|8.211543|9.086962|26.105328|0.500000| |1.630162|1.461641|1.406570|1.486425|1.665070|1.762637|2.747505|2.255214|3.862152|2.703758|2.985050|3.830983|6.214453|3.802340|2.968872|6.844073|7.979452|14.313194|10.731448|5.604910|7.453626|0.120125|53.358707| |1.765103|1.568957|1.497378|1.577323|1.777286|1.905456|3.005099|2.459376|4.135563|3.016806|3.445885|4.710273|7.275328|4.170876|3.207798|8.335327|7.305958|8.642078|7.361406|4.465132|6.568058|0.111802|19.894238|36.858105| |2.013502|1.762515|1.672980|1.771345|2.026917|2.199073|3.554142|2.961763|4.893870|3.809715|4.526963|7.017256|11.062454|5.517462|4.019420|14.493420|8.227719|7.143378|6.439712|4.329689|7.060899|0.124788|10.922474|14.254218|53.358707| |5.222357|7.968549|13.722844|7.965643|5.202905|4.584713|4.662894|2.908650|5.170275|2.398253|2.211736|1.892343|2.405895|1.842222|2.129481|1.566725|1.458954|1.322357|1.706878|1.320395|1.979693|0.042715|1.737335|1.350833|2.030888|73.516695| |4.293031|5.965027|8.139953|5.955558|4.278384|3.838389|4.088358|2.605213|4.645114|2.192379|2.078349|1.792087|2.265869|1.708422|1.946328|1.487511|1.385317|1.263394|1.630433|1.254963|1.872198|0.040211|1.668567|1.298388|1.943024|25.393022|36.858105| |4.444654|6.158059|6.844348|4.967892|3.919988|3.772522|4.090510|2.566870|4.469322|2.195894|2.108420|1.825146|2.277512|1.704236|1.922079|1.497877|1.384451|1.265928|1.624296|1.242545|1.853600|0.039577|1.683598|1.318153|1.974222|15.376938|14.447529|97.533100| |3.405124|4.454344|5.536778|4.449641|3.396858|3.088646|3.428032|2.232491|3.997175|1.918787|1.822577|1.598367|2.040709|1.540367|1.734828|1.353407|1.270125|1.166201|1.513188|1.162857|1.722047|0.036893|1.541698|1.193462|1.771992|15.839392|14.578095|20.135315|97.533100| |3.935741|4.974731|6.843543|6.138222|4.430755|3.774706|4.072966|2.662911|4.859502|2.224016|2.140297|1.832268|2.317086|1.730303|1.976953|1.519713|1.417564|1.290926|1.667701|1.286273|1.920240|0.041360|1.701272|1.322365|1.979858|15.374974|14.458785|20.207373|20.135042|97.533100| |17.700755|8.968925|5.682420|4.970529|5.637728|8.888011|10.019632|4.826112|7.100132|4.037818|3.504311|2.892601|3.474334|2.712406|3.186465|2.175277|1.933595|1.716093|2.146307|1.648554|2.539113|0.054338|2.273459|1.822015|2.836003|7.507230|3.635104|8.771115|6.741796|7.471336|0.500000| |8.904353|17.747612|8.944609|5.658515|4.941287|5.622430|5.729263|3.271921|5.374275|2.758943|2.511536|2.148623|2.664159|2.050747|2.353625|1.721568|1.572209|1.421335|1.809022|1.387908|2.095336|0.044810|1.884814|1.486077|2.255655|12.950616|5.857133|14.906968|10.310878|10.309262|0.215561|0.500000| |4.974016|5.662622|8.969242|17.744332|8.918280|5.644893|5.639087|3.731987|7.226587|2.876550|2.623440|2.171716|2.797194|2.146776|2.576339|1.790435|1.675373|1.495611|1.936982|1.520919|2.306660|0.050641|1.935574|1.498066|2.272324|12.976135|5.853052|10.298315|10.308023|14.847909|0.107860|0.124656|0.500000| |5.647081|4.948199|5.664049|8.935818|17.837515|8.908642|9.520773|6.845535|15.206761|4.434740|3.829003|2.949489|3.787762|2.948338|3.819916|2.320419|2.137462|1.852861|2.371701|1.887839|2.948150|0.065937|2.365069|1.844582|2.869739|7.491640|3.626211|7.449889|6.729984|8.743668|0.124003|0.107484|0.215117|0.500000| |7.686690|4.939285|4.103487|4.295551|5.747071|9.359747|26.086874|9.479282|10.893770|7.673246|5.709331|4.255055|4.943762|3.960714|5.024905|2.902959|2.499362|2.143066|2.633099|2.044218|3.251334|0.070347|2.801380|2.275481|3.679410|5.640514|2.814531|6.491693|5.369501|6.194791|0.236063|0.116655|0.098084|0.143215|0.500000| |4.155547|3.198804|2.872816|3.079099|3.900257|4.901472|10.404290|8.864160|10.492748|17.497476|8.875602|6.841801|7.858319|6.870229|8.893055|4.172513|3.398520|2.782173|3.318025|2.591694|4.298979|0.092886|3.583898|2.967242|5.066033|4.227473|2.166113|4.939668|4.278126|4.858243|0.123120|0.079617|0.075425|0.108979|0.249320|0.500000| |3.763569|3.020007|2.781614|3.006498|3.735560|4.414185|8.150886|6.875548|9.650524|8.777278|17.533952|8.891082|7.683646|4.925723|5.511322|4.208906|3.316718|2.767436|3.249278|2.484569|4.059895|0.086312|3.667459|3.128343|5.416733|4.134185|2.205069|5.115842|4.311988|5.104133|0.107648|0.075318|0.074789|0.106035|0.172723|0.214898|0.500000| |3.228944|2.688890|2.595041|2.920280|3.654431|3.954782|6.983847|7.095423|11.841418|8.860446|17.566041|8.876322|9.558618|5.772343|6.845640|4.878306|3.935499|3.136477|3.713106|2.931814|4.969453|0.109824|3.976841|3.292157|5.715753|3.904167|2.077152|4.691476|4.101860|4.893379|0.088173|0.066503|0.074944|0.111513|0.132954|0.174302|0.302109|0.500000| |2.812993|2.343805|2.156681|2.274809|2.695555|3.105253|5.425463|4.500790|6.701059|6.738893|8.807935|17.481090|12.292384|7.009324|5.711083|6.736204|4.550419|3.706303|4.071397|3.021096|5.038750|0.101376|5.039819|4.648695|9.218518|3.317694|1.764431|4.077024|3.549150|4.011539|0.083023|0.060474|0.057783|0.076398|0.121040|0.200222|0.215341|0.173464|0.500000| |2.546727|2.174183|2.052915|2.199198|2.587158|2.855311|4.788114|4.102246|6.574682|5.499723|8.866834|17.658100|12.512994|5.689915|4.910040|7.436839|4.953850|4.022669|4.362078|3.221330|5.379400|0.107891|5.477911|5.113602|10.330369|3.185396|1.718437|3.954114|3.460199|3.980009|0.072850|0.055851|0.056802|0.075001|0.100615|0.140213|0.213209|0.216232|0.303623|0.500000| |2.667252|2.241403|2.091139|2.231869|2.651162|2.991663|5.201892|4.512525|6.930160|6.803195|5.770125|7.059489|12.331284|17.447123|8.828138|6.743157|5.332877|4.057437|4.642983|3.651519|6.422718|0.133190|5.003707|4.111085|7.296546|3.230588|1.682117|3.802252|3.420057|3.792740|0.077422|0.057586|0.057183|0.076441|0.112208|0.202305|0.129175|0.133094|0.209066|0.144189|0.500000| |2.370445|2.041043|1.959288|2.132316|2.517334|2.707408|4.527359|4.097135|6.903136|5.520407|4.921575|5.673305|12.398394|17.628860|8.877271|7.395757|7.154991|4.863679|5.786908|4.993931|10.024120|0.226718|5.396982|4.099928|6.906232|3.057572|1.596433|3.560254|3.266321|3.641017|0.066727|0.052172|0.055764|0.074835|0.092213|0.140825|0.108168|0.128871|0.143421|0.127481|0.303909|0.500000| |3.004422|2.531301|2.478301|2.825916|3.537329|3.714672|6.491271|7.088047|13.205986|8.891493|6.836549|5.724149|9.472839|8.863422|17.593064|4.852489|4.407066|3.338232|4.137550|3.511494|6.313677|0.155880|3.948568|3.068850|5.119514|3.758750|1.941685|4.272239|3.899229|4.497659|0.081277|0.062577|0.073555|0.111416|0.120856|0.174634|0.139765|0.201631|0.131920|0.128474|0.173460|0.215148|0.500000| |3.233210|2.676058|2.550397|2.832480|3.520622|3.894714|6.973191|6.816503|10.804903|8.803188|5.510374|4.905236|7.653165|8.887437|17.538558|4.202640|3.811395|3.012446|3.750180|3.107666|5.335265|0.123744|3.644184|2.838995|4.659389|3.852414|1.954411|4.312383|3.938605|4.419269|0.089679|0.066599|0.072302|0.105359|0.136800|0.215628|0.123193|0.139730|0.128225|0.108010|0.215497|0.213989|0.302362|0.500000| |1.566897|1.423240|1.406355|1.520131|1.699666|1.732941|2.649655|2.236803|4.061326|2.533136|2.562944|2.858168|4.930723|3.577031|3.060364|4.172658|5.953851|6.053880|12.412032|17.776058|12.256604|0.212005|5.886269|3.575164|4.749276|2.280954|1.218878|2.702372|2.551375|2.813309|0.043419|0.037042|0.041188|0.050620|0.053094|0.065673|0.062519|0.073648|0.073083|0.077279|0.088585|0.119501|0.090104|0.080401|0.500000| |1.694327|1.513430|1.439352|1.504158|1.681524|1.807445|2.823400|2.266853|3.794842|2.733582|3.129302|4.155182|5.915800|3.515081|2.816986|5.902833|5.174706|5.985034|5.861812|3.609259|5.164554|0.091177|12.782164|17.726768|12.712936|2.318478|1.259530|2.892505|2.610084|2.880887|0.048826|0.040067|0.039658|0.048092|0.059795|0.075798|0.081476|0.082517|0.118028|0.127880|0.098617|0.094461|0.074586|0.070149|0.083635|0.500000| 1464.234487 -8607.587559 3281.177859 -186.423509 -4048.598722 2582.281199 -1466.317523 2.001423 408B000000000007 4479CC46494E8A89 43FF72ECD8253B2B 41DE20763BFFFFFF B8118EFE6113DC10 43AB4E2BD2661A36