Version2.0 2020-08-01T06:57:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cn1c2ccccc2cc1C(=O)N(C)[C@H](c3ccc(cc3)F)c4ncccn4 C66799877 RHF 6-31G(d) (6D,7F) Cn1c2ccccc2cc1C(=O)N(C)[C@H](c3ccc(cc3)F)c4ncccn4 C01[X(C22H19F1N4O1)] 135 C1 458 Fc1ccc(cc1)[C@@H](N(C(=O)c1cc2c(n1C)cccc2)C)c1ncccn1 Fc1ccc(cc1)[C@@H](N(C(=O)c1cc2c(n1C)cccc2)C)c1ncccn1 CN([C@H](c1ccc(F)cc1)c2ncccn2)C(=O)c3cc4ccccc4n3C InChIKey=GRZBAWFFHPASFX-HXUWFJFHSA-N InChI=1S/C22H19FN4O/c1-26-18-7-4-3-6-16(18)14-19(26)22(28)27(2)20(21-24-12-5-13-25-21)15-8-10-17(23)11-9-15/h3-14,20H,1-2H3/t20-/m1/s1 InChI=1/C22H19FN4O/c1-26-18-7-4-3-6-16(18)14-19(26)22(28)27(2)20(21-24-12-5-13-25-21)15-8-10-17(23)11-9-15/h3-14,20H,1-2H3/t20-/m1/s1 Cn1c2ccccc2cc1C(=O)N(C)[C@H](c3ccc(cc3)F)c4ncccn4 C01[X(C22H19F1N4O1)] 135 C01 458 Fc1ccc(cc1)[C@@H](N(C(=O)c1cc2c(n1C)cccc2)C)c1ncccn1 F[C]1[CH][CH][C]([CH][CH]1)[C@@H](N(C(=O)C1=[CH][C]2[C]([CH][CH][CH][CH]2)N1C)C)[C]1[N][CH][CH][CH][N]1 CN1[C]2[CH][CH][CH][CH][C]2C=C1C(=O)N(C)[C@H]([C]3[CH][CH][C](F)[CH][CH]3)[C]4[N][CH][CH][CH][N]4 InChIKey=GRZBAWFFHPASFX-HXUWFJFHSA-N InChI=1S/C22H19FN4O/c1-26-18-7-4-3-6-16(18)14-19(26)22(28)27(2)20(21-24-12-5-13-25-21)15-8-10-17(23)11-9-15/h3-14,20H,1-2H3/t20-/m1/s1 InChI=1/C22H19FN4O/c1-26-18-7-4-3-6-16(18)14-19(26)22(28)27(2)20(21-24-12-5-13-25-21)15-8-10-17(23)11-9-15/h3-14,20H,1-2H3/t20-/m1/s1 2466.7055805554 -1236.2675623 1-A 12970.2380 98 360 458 |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| -26.30802 -20.52736 -15.60577 -15.59137 -15.57918 -15.57653 -11.35722 -11.32394 -11.32354 -11.30347 -11.30269 -11.27746 -11.26866 -11.25995 -11.25859 -11.25203 -11.25008 -11.24655 -11.24512 -11.24248 -11.23825 -11.23757 -11.22853 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1347.66 1358.64 1378.99 1387.51 1402.04 1412.49 1521.84 1533.70 1556.19 1587.91 1588.73 1596.48 1596.82 1606.44 1626.72 1630.89 1673.88 1689.90 1706.44 1712.55 1749.66 1759.82 1787.38 1803.55 1805.31 1818.74 1820.72 1845.15 1851.00 1877.17 1904.46 1942.84 1957.43 1996.20 2015.34 2017.67 2055.30 2073.54 2092.32 2125.11 2147.94 2165.04 2219.65 2257.77 2274.68 2316.90 2321.01 2323.48 2344.22 2354.53 2359.23 2366.71 2370.22 2389.93 2407.99 2441.82 2476.50 2551.31 2570.78 2580.27 2601.40 2609.25 2621.36 2717.88 4659.05 4696.50 4749.15 4804.93 4810.93 4825.83 4826.82 4840.08 4841.69 4850.44 4856.90 4859.35 4861.18 4863.24 4877.75 4892.19 4893.17 4911.83 4955.32 0.400430 0.422680 0.423624 0.344627 -1235.867132 -1235.844882 -1235.843938 -1235.922935 2.649572D-04 MUNgauss RevisionA2.0 retrievium 01-Aug-2020 DUDE Cn1c2ccccc2cc1C(=O)N(C)[C@H](c3ccc(cc3)F)c4ncccn4 C66799877 RHF 6-31G(d) (6D,10F) C1 374.154290 |X|Y|Z| 95.950154 54.551646 28.069720 52.767179 24 6 7 20 4 |36.858105| 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|2.601722|3.758923|2.414212|2.059071|1.880535|1.931514|2.205659|2.530179|3.103532|3.332252|4.295922|7.581385|7.134754|4.244777|7.945275|0.213556|6.113647|4.545601|3.638078|3.525749|4.094085|5.542498|6.460797|14.381345|53.358707| |2.250528|3.270698|2.162014|1.871496|1.738732|1.803702|2.050824|2.294756|2.753919|2.847265|3.444165|6.021779|5.506432|3.532415|5.268667|0.141016|4.417681|3.493864|2.968679|2.967095|3.452972|4.365507|5.649879|8.453417|19.704350|36.858105| |2.141448|3.180925|2.148550|1.859694|1.752046|1.847888|2.120796|2.336521|2.806528|2.789317|3.235717|5.446339|5.214201|3.555068|4.554068|0.116232|3.824819|3.040947|2.630507|2.670052|3.137473|3.908985|5.163395|7.155107|10.956384|13.757386|36.858105| |2.342085|3.572221|2.416965|2.056209|1.937588|2.068845|2.424212|2.691771|3.334475|3.232841|3.720961|5.954476|6.297657|4.485503|5.200371|0.124104|4.181562|3.228216|2.750115|2.785154|3.310016|4.255553|5.326271|8.458279|9.649010|8.151136|13.827845|36.858105| |2.749242|4.244974|2.790073|2.315878|2.142275|2.271278|2.696317|3.101352|4.028591|4.011980|4.883909|7.456847|9.213803|6.350594|7.739088|0.165519|5.539999|4.006641|3.259202|3.234255|3.865994|5.332271|5.993224|14.459433|11.045912|7.082423|8.043077|14.391080|53.358707| |17.592701|12.347557|6.390827|5.573012|4.017092|3.433735|3.587525|4.612352|4.573392|6.150044|5.523316|11.301771|5.434136|3.389230|3.398533|0.103096|3.010177|3.224579|2.752572|2.343141|2.248814|2.490400|4.674666|2.813146|3.481393|2.225498|2.100603|2.260446|3.557036|0.500000| |17.697612|12.458605|5.718703|4.673153|3.517723|3.136819|3.387054|4.428079|4.777807|7.043108|7.019188|13.557507|6.848982|4.242817|4.120596|0.121861|3.785196|4.240316|3.532739|2.900517|2.731268|3.029027|5.669947|3.180066|3.828546|2.385224|2.237073|2.441019|3.959439|0.302253|0.500000| |17.610773|12.525356|7.154980|6.770306|4.578200|3.728594|3.776002|4.795170|4.470246|5.729832|4.760534|8.524792|5.057085|3.422813|3.081345|0.088665|2.857671|3.084474|2.724044|2.344403|2.233162|2.424015|4.737425|2.553408|3.113440|2.008996|1.927813|2.102443|3.308760|0.299412|0.301818|0.500000| |6.586470|9.105929|8.790138|17.734217|8.940927|5.600625|4.885164|5.567188|4.299271|4.599696|3.567404|6.155818|3.998655|2.826756|2.465848|0.069900|2.247082|2.314760|2.080801|1.866814|1.825416|1.980280|3.832155|2.173833|2.671836|1.779490|1.749682|1.911041|2.921121|0.170286|0.135649|0.225325|0.500000| |3.694878|5.632608|5.682847|8.997859|17.712003|8.872969|5.641503|4.959163|3.635776|3.425379|2.726363|4.589098|3.252214|2.393760|2.041202|0.056798|1.863944|1.868259|1.705484|1.575922|1.569074|1.694930|3.271795|1.879196|2.321863|1.586890|1.595959|1.747073|2.601888|0.098435|0.086001|0.112266|0.216397|0.500000| |3.045033|5.001302|4.966818|5.623677|8.866006|17.718666|8.965806|5.654634|4.048393|3.409816|2.698722|4.384167|3.339715|2.537088|2.080603|0.056743|1.870364|1.816296|1.649013|1.552154|1.580795|1.727767|3.206783|1.975646|2.414185|1.675536|1.727506|1.922959|2.828259|0.080357|0.074080|0.086363|0.123874|0.215430|0.500000| |3.289327|5.888138|5.600966|4.882946|5.613548|8.937707|17.706778|8.840031|6.483183|4.561303|3.467298|5.326091|4.384164|3.424605|2.627276|0.069995|2.278882|2.137777|1.897114|1.794969|1.869192|2.099594|3.639909|2.535459|3.000961|2.079323|2.189538|2.527169|3.766244|0.085065|0.082071|0.087780|0.106357|0.123964|0.215162|0.500000| |4.109955|7.923734|5.763785|4.141522|3.811606|4.354517|6.246972|8.492020|17.805127|8.805641|6.517692|8.562700|8.558661|6.651642|4.443111|0.112940|3.487930|3.089388|2.585140|2.414410|2.577354|3.078994|4.696018|4.200354|4.547784|3.008749|3.160338|3.903020|6.453076|0.103297|0.108969|0.099931|0.096711|0.087171|0.102519|0.176396|0.500000| |4.359727|7.282271|4.519840|3.490043|3.059668|3.161374|3.832709|4.886626|6.654741|7.273507|7.252000|9.037864|12.370566|17.652675|5.688606|0.130340|5.115496|4.533510|3.739767|3.460028|3.677771|4.429619|6.485287|4.513297|4.724635|2.956922|2.965344|3.600428|6.385791|0.101192|0.131587|0.108633|0.088082|0.073278|0.076517|0.101849|0.182356|0.500000| |3.361577|5.169619|3.273407|2.675129|2.408331|2.494096|2.938797|3.508384|4.551551|4.879754|5.815578|8.026595|12.504525|17.649931|7.388960|0.148118|7.359150|5.490124|4.467179|4.393498|5.151241|6.936311|7.815456|5.959683|5.877697|3.589945|3.586188|4.461273|8.439395|0.082569|0.103667|0.084083|0.069228|0.059287|0.062260|0.080746|0.135596|0.302986|0.500000| |3.444128|5.760264|3.806276|3.001785|2.748889|2.965237|3.697551|4.466506|6.400568|5.911713|6.231378|8.073197|12.243247|17.663892|6.172609|0.133953|4.968047|3.972076|3.276147|3.169318|3.587237|4.567858|5.949962|5.801893|5.629715|3.601208|3.817949|5.102722|9.749821|0.085331|0.100221|0.085321|0.074946|0.066256|0.073405|0.104700|0.222110|0.300214|0.302810|0.500000| |4.106257|5.173554|3.000868|2.557594|2.195247|2.121725|2.346610|2.828409|3.347366|4.213338|5.892079|11.711536|8.310920|4.710565|7.142045|0.219261|8.922316|17.717975|8.950473|5.686099|4.956439|5.665841|9.614706|4.663477|5.785115|3.288364|2.862658|3.026586|5.075749|0.106373|0.145149|0.098475|0.070755|0.055373|0.052771|0.061466|0.088502|0.123793|0.134113|0.105512|0.500000| |2.932917|3.687299|2.289847|2.048421|1.807761|1.746017|1.883747|2.172341|2.445387|2.856591|3.441286|6.354226|4.996332|3.371997|4.092914|0.113507|5.605110|8.861211|17.740122|8.954854|5.649130|4.956054|16.699297|3.242573|4.223996|2.593275|2.313818|2.399081|3.794033|0.076185|0.097590|0.076083|0.057401|0.046628|0.044300|0.049883|0.065676|0.091931|0.102727|0.079355|0.213731|0.500000| |2.141403|2.965490|1.942941|1.723360|1.586135|1.602782|1.769420|1.976874|2.277623|2.445508|2.856513|4.820950|4.698437|3.582196|4.035566|0.097798|5.609084|4.958425|5.647182|8.970821|17.740870|8.845758|16.706592|3.829431|4.943189|3.218557|3.000315|3.138772|4.793439|0.055699|0.066220|0.055662|0.046566|0.040755|0.041408|0.048758|0.065417|0.089912|0.122860|0.090053|0.107618|0.124657|0.500000| |2.486390|3.584371|2.319570|1.992072|1.826471|1.876197|2.133043|2.428670|2.945679|3.139343|3.853992|6.237489|7.095222|5.328749|6.815190|0.144132|8.899609|5.653801|4.954911|5.697084|8.973500|17.726585|9.630468|7.211295|8.206424|4.972603|4.641797|5.198253|8.793418|0.064636|0.076424|0.062748|0.052819|0.046159|0.048018|0.059325|0.087702|0.118772|0.191840|0.135410|0.124220|0.107594|0.214777|0.500000| |2.071324|2.960915|1.967789|1.727555|1.609388|1.658995|1.861513|2.063744|2.421329|2.514760|2.994930|5.377251|4.607682|2.976147|4.295212|0.120276|3.808205|3.168229|2.764423|2.766650|3.148034|3.784043|5.373542|5.921680|12.725272|17.704267|8.866253|5.714827|6.887109|0.057471|0.060858|0.051707|0.045984|0.041113|0.043029|0.052253|0.072266|0.071154|0.084199|0.083349|0.083599|0.068168|0.082527|0.115555|0.500000| |1.924606|2.845580|1.951545|1.712426|1.630156|1.724287|1.961064|2.122049|2.490303|2.446364|2.757851|4.682277|4.309977|3.005491|3.624712|0.094523|3.165687|2.608894|2.313083|2.364907|2.743577|3.275846|4.672921|5.100268|7.762793|8.833732|17.759404|8.857707|7.755769|0.052687|0.055393|0.048603|0.044831|0.041520|0.045194|0.056596|0.077459|0.071531|0.084210|0.089976|0.068651|0.057322|0.074364|0.106158|0.210599|0.500000| |2.206581|3.400838|2.355500|2.017556|1.929583|2.090356|2.459635|2.671217|3.259946|3.048335|3.344412|5.292075|5.512794|4.176733|4.230396|0.102199|3.542058|2.827376|2.462658|2.512389|2.958279|3.657756|4.894336|5.927825|6.891879|5.712506|8.890553|17.704861|12.693905|0.058925|0.063110|0.055644|0.051737|0.048373|0.054441|0.072606|0.108123|0.095599|0.114475|0.138120|0.074051|0.060396|0.079457|0.122474|0.124186|0.211050|0.500000| 1234.807627 -7825.285509 3053.590336 -166.085807 -3702.973352 2466.705758 -1236.267594 2.001182 408B000000000019 4423A87C346D6C03 43A9AD0AB76A58D5 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