Version2.1 2021-01-12T20:18:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 07-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1c2c(cn[nH]2)C(=O)NNC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC4)F C08754217 RHF 6-31G(d) (6D,7F) c1cc(ccc1c2c(cn[nH]2)C(=O)NNC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC4)F C01[X(C21H20F1N5O4S1)] 150 C1 524 Fc1ccc(cc1)c1[nH]ncc1C(=O)NNC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1 Fc1ccc(cc1)c1[nH]ncc1C(=O)NNC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1 Fc1ccc(cc1)c2[nH]ncc2C(=O)NNC(=O)c3ccc(cc3)[S](=O)(=O)N4CCCC4 InChIKey=OTJIZZAQDIGQNA-UHFFFAOYSA-N InChI=1S/C21H20FN5O4S/c22-16-7-3-14(4-8-16)19-18(13-23-24-19)21(29)26-25-20(28)15-5-9-17(10-6-15)32(30,31)27-11-1-2-12-27/h3-10,13H,1-2,11-12H2,(H,23,24)(H,25,28)(H,26,29) InChI=1/C21H20FN5O4S/c22-16-7-3-14(4-8-16)19-18(13-23-24-19)21(29)26-25-20(28)15-5-9-17(10-6-15)32(30,31)27-11-1-2-12-27/h3-10,13H,1-2,11-12H2,(H,23,24)(H,25,28)(H,26,29)/f/h24-26H c1cc(ccc1c2c(cn[nH]2)C(=O)NNC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC4)F C01[X(C21H20F1N5O4S1)] 150 C01 524 Fc1ccc(cc1)c1[nH]ncc1C(=O)NNC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1 F[C]1[CH][CH][C]([CH][CH]1)[C]1[C]([CH][N][NH]1)C(=O)NNC(=O)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCC1 F[C]1[CH][CH][C]([CH][CH]1)[C]2N[N][CH][C]2C(=O)NNC(=O)[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N4CCCC4 InChIKey=OTJIZZAQDIGQNA-UHFFFAOYSA-N InChI=1S/C21H20FN5O4S/c22-16-7-3-14(4-8-16)19-18(13-23-24-19)21(29)26-25-20(28)15-5-9-17(10-6-15)32(30,31)27-11-1-2-12-27/h3-10,13H,1-2,11-12H2,(H,23,24)(H,25,28)(H,26,29) InChI=1/C21H20FN5O4S/c22-16-7-3-14(4-8-16)19-18(13-23-24-19)21(29)26-25-20(28)15-5-9-17(10-6-15)32(30,31)27-11-1-2-12-27/h3-10,13H,1-2,11-12H2,(H,23,24)(H,25,28)(H,26,29)/f/h24-26H 3215.9641907279 -1875.4343153 1-A 23571.0426 119 405 524 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.20604 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12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 1.00783 12.00000 15.99491 14.00307 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 8812.9309 36560.0714 42812.6504 0.99989 -0.01488 -0.00118 0.01488 0.99989 0.00107 0.00117 -0.00109 1.00000 1 0.00983 0.00237 0.00202 0.20478 0.04936 0.04215 13.83 14.55 31.87 39.13 54.33 72.97 79.90 99.84 106.18 109.96 130.77 151.80 178.11 184.12 227.88 256.04 297.72 306.98 318.36 359.49 375.01 389.45 438.44 457.99 484.99 516.90 553.41 577.36 581.52 598.33 645.88 655.53 669.57 671.29 704.98 710.66 739.72 777.73 799.12 842.03 885.38 892.43 894.67 931.56 942.37 961.00 988.17 994.52 999.70 1076.78 1122.42 1128.84 1162.59 1170.92 1205.76 1244.34 1271.60 1297.54 1339.90 1340.76 1372.73 1376.57 1387.61 1393.55 1404.27 1411.80 1433.02 1457.39 1473.42 1491.31 1528.80 1553.21 1574.66 1586.30 1586.92 1598.03 1605.41 1609.10 1616.45 1686.70 1707.27 1715.72 1719.90 1739.72 1755.96 1780.27 1814.95 1833.80 1841.81 1852.44 1855.69 1876.57 1888.01 1901.62 1908.56 1935.43 1951.04 1987.25 2005.31 2008.73 2011.49 2034.36 2086.31 2091.76 2105.21 2111.84 2122.02 2149.60 2177.93 2184.73 2206.35 2234.29 2247.28 2300.71 2354.18 2370.14 2372.10 2392.83 2408.35 2413.68 2426.30 2454.10 2487.05 2537.58 2553.46 2575.46 2611.28 2621.95 2815.81 2850.41 4593.70 4640.79 4651.12 4673.93 4713.00 4726.45 4748.75 4788.06 4854.36 4864.28 4895.04 4895.27 4899.40 4913.20 4919.39 4946.72 4952.51 5562.59 5626.86 5628.74 0.432436 0.458817 0.459761 0.369592 -1875.001879 -1874.975498 -1874.974554 -1875.064723 3.024283D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE c1cc(ccc1c2c(cn[nH]2)C(=O)NNC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC4)F C08754217 RHF 6-31G(d) (6D,10F) C1 457.122004 |X|Y|Z| 136.389332 64.037140 29.465382 63.607472 27 6 7 16 21 5 1 |36.858105| |13.780044|36.858105| |8.010885|13.818806|36.858105| |6.849900|7.895840|13.827508|36.858105| |7.937444|6.878224|8.033892|13.773030|36.858105| |13.683210|7.908446|6.913345|7.884436|13.677239|36.858105| |7.599974|5.049559|4.499716|5.067788|7.684432|12.881728|36.858105| |5.757274|4.090699|3.583123|3.835434|5.112847|7.216013|13.777572|36.858105| |4.203366|3.239512|2.959280|3.222674|4.170726|5.172778|8.617352|13.421917|36.858105| |4.073948|3.209449|3.024828|3.399909|4.489305|5.256512|8.492212|8.470828|14.710017|53.358707| |5.295102|4.004744|3.798041|4.424712|6.410060|7.799184|14.244526|8.817895|9.152033|19.430684|53.358707| |4.893510|3.916170|3.870065|4.650005|6.625371|7.010298|9.124631|6.087256|6.313836|12.865558|26.081940|0.500000| |5.385514|3.981310|3.384163|3.441474|4.239586|5.718686|7.420826|12.946820|7.342348|7.072782|7.200691|0.116546|36.858105| |6.245276|4.607972|3.708568|3.578262|4.210323|5.753938|6.250961|8.041968|5.208257|5.634001|6.060282|0.103364|15.909062|73.516695| |3.878517|3.107507|2.748143|2.817444|3.357441|4.123622|5.158040|7.960214|6.491539|6.194196|5.778241|0.096689|13.771023|15.049782|53.358707| |3.388202|2.846917|2.524522|2.532620|2.893858|3.431678|3.922202|5.216354|4.425712|4.670979|4.487263|0.078401|8.095969|12.771424|18.928620|53.358707| |3.261478|2.832150|2.561083|2.572438|2.883354|3.302333|3.580236|4.410531|3.718108|4.133887|4.096667|0.073015|6.253471|10.857572|10.956617|18.981499|36.858105| |3.313727|2.891576|2.685344|2.766312|3.130241|3.487726|3.762128|4.508662|3.810485|4.311531|4.319281|0.077106|5.902034|9.783031|9.568442|11.567202|15.935246|73.516695| |2.830622|2.558908|2.318441|2.277036|2.463848|2.765529|2.881134|3.365492|2.914277|3.365873|3.365507|0.061465|4.451971|8.397618|7.035350|10.698590|12.703907|14.306166|36.858105| |2.426331|2.246342|2.088403|2.069482|2.208622|2.402520|2.477904|2.811305|2.511476|2.973730|2.967734|0.055001|3.477142|6.379582|5.402350|7.233224|7.686655|11.716357|13.718370|36.858105| |2.155763|2.037342|1.900477|1.862147|1.952122|2.103758|2.138126|2.374958|2.145778|2.585748|2.590305|0.048600|2.858229|5.333357|4.295488|5.458396|5.068944|7.978706|7.932384|13.781851|36.858105| |2.159233|2.053946|1.890138|1.821457|1.894777|2.061606|2.078010|2.297846|2.063926|2.492060|2.508188|0.047174|2.779022|5.330217|4.082767|5.157649|4.471055|6.794661|6.897418|7.963004|13.721669|36.858105| |2.427886|2.283956|2.055100|1.957464|2.047390|2.275718|2.296587|2.568353|2.267349|2.706355|2.732005|0.051021|3.200888|6.337845|4.654323|6.039951|5.025719|7.187028|7.927052|6.856674|7.894989|13.745759|36.858105| |2.831631|2.586515|2.295600|2.200101|2.347163|2.665967|2.732931|3.148288|2.713362|3.161587|3.185531|0.058563|4.153792|8.346081|6.179241|8.798977|7.547101|9.566043|13.718639|7.919471|6.857669|7.963877|13.758619|36.858105| |1.845322|1.788899|1.663695|1.596556|1.637119|1.756550|1.754275|1.901533|1.734553|2.132845|2.150310|0.040947|2.222256|4.237786|3.199499|3.827207|3.154410|5.033867|4.195418|4.725824|6.938479|10.708102|6.951556|4.727707|388.023441| |1.799426|1.742870|1.606567|1.531414|1.570290|1.697372|1.699249|1.843292|1.687734|2.076403|2.088428|0.039810|2.148941|4.118497|3.077053|3.647705|2.880222|4.533548|3.702792|3.849503|4.985460|7.372799|6.485836|4.425168|94.746209|73.516695| |1.679278|1.626006|1.531029|1.486463|1.527437|1.622412|1.631031|1.765547|1.633309|2.018244|2.021809|0.038613|2.032064|3.794216|2.959686|3.497021|2.887241|4.722749|3.701420|4.429069|6.502337|7.371143|4.976582|3.844660|94.770530|13.563686|73.516695| |1.855007|1.834058|1.717512|1.633781|1.649347|1.751357|1.715308|1.825113|1.651665|2.053162|2.097174|0.040210|2.109219|4.072160|2.954956|3.443661|2.861818|4.708694|3.648496|4.027720|5.384698|6.987047|5.440424|4.044588|83.743706|13.801502|13.814223|53.358707| |1.939368|1.942491|1.804355|1.689155|1.688095|1.798547|1.738466|1.831891|1.643935|2.052026|2.114679|0.040669|2.113480|4.156999|2.894798|3.324872|2.709836|4.450075|3.355282|3.461877|4.218059|5.436078|5.064873|3.877004|50.085124|11.577986|8.855313|17.702156|36.858105| |1.827354|1.861332|1.758013|1.645571|1.622749|1.701348|1.626458|1.687877|1.520291|1.919786|1.990592|0.038588|1.911191|3.732443|2.590718|2.909017|2.375268|4.016937|2.823958|2.954874|3.472816|4.033472|3.727112|3.100563|34.803236|7.847072|7.200252|11.175714|12.479768|36.858105| |1.847988|1.876141|1.793915|1.699692|1.679310|1.744718|1.669597|1.732993|1.561227|1.971197|2.043799|0.039582|1.960350|3.791352|2.675176|3.011300|2.523917|4.353698|3.008604|3.285956|3.906002|4.238231|3.695126|3.151650|34.776688|7.092661|7.711355|11.017554|7.954382|12.437909|36.858105| |1.797800|1.790761|1.704362|1.633708|1.639645|1.715514|1.670780|1.761245|1.598098|2.001107|2.051216|0.039497|2.009534|3.840806|2.806298|3.222018|2.725782|4.641984|3.369041|3.875121|5.031403|5.462670|4.271188|3.489559|50.152988|8.843497|11.607244|17.630943|7.782555|7.875071|12.416821|36.858105| |5.313249|8.173882|14.356673|8.179104|5.320529|4.666319|3.426003|2.873978|2.453610|3.408833|4.109049|0.086110|2.778311|5.407667|3.183793|2.995381|2.255093|4.180898|2.096219|1.920274|1.778062|1.778109|1.914988|2.093003|11.327848|2.737557|2.609875|2.268095|1.764824|1.746369|1.775869|1.663648|97.533100| |17.794640|8.953349|5.686732|4.946117|5.650584|8.918381|7.006707|6.093572|4.356246|5.483692|6.705814|0.122328|6.147831|13.784716|5.819282|5.084943|3.472183|6.036636|3.023053|2.531384|2.249675|2.284278|2.623995|3.100168|13.782903|3.395446|3.107520|2.625634|2.025026|1.879540|1.880709|1.842209|9.624479|0.500000| |8.872633|17.747296|8.962746|5.643876|4.957376|5.620095|4.096426|3.535442|2.863363|3.813100|4.566327|0.090932|3.582079|7.554746|3.906321|3.676625|2.688382|4.781086|2.499420|2.195261|2.022034|2.071691|2.321105|2.589614|12.960624|3.183719|2.919538|2.563749|2.026570|1.943030|1.930780|1.825153|16.728172|0.213935|0.500000| |4.942673|5.640920|8.955413|17.747401|8.857295|5.607723|4.115783|3.255599|2.844367|4.127636|5.182845|0.113440|2.944608|5.365301|3.396094|3.090227|2.327644|4.480722|2.083492|1.927281|1.747050|1.700439|1.804302|2.002786|10.707807|2.559636|2.511501|2.106447|1.594170|1.568615|1.628658|1.561209|16.714711|0.107455|0.124596|0.500000| |5.641061|4.955079|5.696695|8.968787|17.717914|8.889858|7.109590|4.917599|4.288572|6.574464|9.345868|0.206945|3.951472|6.658419|4.435361|3.790548|2.779296|5.458429|2.356184|2.140849|1.885941|1.810400|1.933798|2.209977|11.147535|2.663290|2.626048|2.138554|1.592005|1.533463|1.597172|1.570700|9.636168|0.124096|0.107607|0.214333|0.500000| |3.474572|2.781759|2.552615|2.737142|3.391228|4.039308|5.846323|8.486389|17.785787|12.632528|8.357889|0.132761|6.355171|8.190185|9.076115|6.225768|3.718418|6.634631|2.924490|2.531479|2.161833|2.073121|2.269368|2.710661|12.384237|3.021088|2.932410|2.229371|1.617650|1.488071|1.527181|1.578824|4.877654|0.101640|0.069929|0.068362|0.096943|0.500000| |3.509249|2.858716|2.602207|2.734156|3.288351|3.893263|4.981780|7.469817|7.026688|6.623522|5.902479|0.098616|9.318888|10.988152|26.041694|13.060026|6.993752|12.354997|4.589745|3.760038|2.986512|2.771757|3.051515|3.896281|15.673522|3.737153|3.693019|2.774042|1.976387|1.788373|1.863714|1.961582|5.006799|0.103454|0.072685|0.068207|0.091538|0.213324|0.500000| |3.205879|2.724200|2.388391|2.355743|2.649481|3.147737|3.538296|4.572099|3.963682|4.267744|4.100667|0.072534|6.751660|11.703830|12.944015|26.122484|9.251527|10.838402|7.403431|4.979870|3.978175|3.954918|4.867950|7.207739|20.892153|5.109668|4.694578|3.536911|2.528641|2.175569|2.212328|2.375391|4.732791|0.100481|0.073203|0.058732|0.070204|0.114940|0.192487|0.500000| |2.353041|2.175531|2.054413|2.069884|2.221572|2.382106|2.475078|2.798839|2.536401|3.017959|2.996361|0.055596|3.373200|5.986465|5.298070|6.753263|7.186951|12.752955|8.939503|17.749561|8.912910|5.652049|4.946148|5.647236|27.746349|5.738300|6.879254|4.697420|2.986973|2.649748|2.993860|3.477233|4.243739|0.067183|0.058356|0.053956|0.060653|0.071206|0.106828|0.123270|0.500000| |1.952437|1.861285|1.759091|1.733778|1.807311|1.920513|1.947895|2.138812|1.959990|2.389836|2.390119|0.045171|2.507978|4.617466|3.747136|4.579054|4.127071|6.858164|5.640551|8.908606|17.759363|8.916981|5.634648|4.947800|47.167660|8.192098|13.323523|7.207391|3.959855|3.399331|3.957125|5.368445|3.733704|0.056035|0.051244|0.045619|0.048862|0.054947|0.073847|0.091868|0.213901|0.500000| |2.347039|2.229084|1.992843|1.877361|1.947835|2.168160|2.172848|2.403899|2.131239|2.565165|2.596696|0.048773|2.948282|5.900023|4.188259|5.211080|4.087547|6.010754|5.638916|4.946785|5.631970|8.919257|17.758088|8.905440|47.255820|13.207593|8.161461|7.342000|5.485057|3.862307|3.598288|4.028043|4.211105|0.071023|0.063858|0.048063|0.050845|0.059147|0.076135|0.119103|0.107463|0.124145|0.500000| |3.152438|2.831072|2.450105|2.321492|2.491779|2.902381|2.984006|3.475959|2.936423|3.387866|3.427394|0.062603|4.742694|10.059391|6.799638|9.448272|6.938252|8.878518|8.885815|5.633009|4.945051|5.663221|8.947762|17.724955|27.822684|6.886588|5.735381|4.739657|3.504867|2.853265|2.829309|3.021767|4.975312|0.098904|0.079273|0.057986|0.064392|0.080942|0.113712|0.235387|0.124125|0.107451|0.215359|0.500000| |2.177246|2.179998|2.000792|1.856697|1.856268|1.995468|1.916803|2.022735|1.790588|2.223533|2.304591|0.044142|2.365944|4.743207|3.205647|3.706294|3.038252|4.936088|3.802062|3.772732|4.442083|5.827140|5.957902|4.560720|44.479290|10.426469|7.853944|12.234144|17.509627|8.791116|6.748519|6.331114|4.378789|0.063536|0.063521|0.048276|0.048236|0.048669|0.060072|0.078484|0.088783|0.110403|0.181560|0.115389|0.500000| |1.840185|1.838756|1.701046|1.590417|1.592328|1.702704|1.654298|1.745764|1.577268|1.971104|2.022986|0.038957|2.004767|3.930919|2.750732|3.143423|2.500669|4.074079|3.052641|3.092269|3.707787|4.812913|4.680940|3.585556|46.200926|12.884420|8.273222|12.356874|17.659114|8.676603|5.694879|5.773616|3.745979|0.053722|0.053517|0.041675|0.041734|0.043286|0.052108|0.067290|0.074546|0.096886|0.150068|0.092246|0.300391|0.500000| |1.890279|1.951485|1.842458|1.705966|1.665506|1.742568|1.647180|1.693312|1.517856|1.925676|2.011214|0.039120|1.907589|3.756343|2.548335|2.827078|2.290007|3.891977|2.664771|2.719149|3.077656|3.522119|3.413958|2.936234|28.309337|6.653543|5.931241|7.917346|8.732113|17.585869|8.676820|5.638844|4.158628|0.053872|0.057169|0.045161|0.043449|0.041018|0.048722|0.058660|0.068234|0.082466|0.099292|0.076887|0.218326|0.194836|0.500000| |1.658395|1.687088|1.600815|1.505356|1.485538|1.552332|1.491703|1.546967|1.406841|1.783396|1.841161|0.035801|1.735866|3.356691|2.364700|2.638486|2.128434|3.606582|2.500240|2.629802|3.089852|3.544493|3.251861|2.723254|32.025038|7.479678|6.954297|9.498329|8.864816|17.559693|8.803235|6.767314|3.588282|0.047354|0.048842|0.040039|0.039179|0.038404|0.045598|0.054958|0.066314|0.085797|0.094354|0.070078|0.174287|0.219463|0.301222|0.500000| |2.033728|2.075297|1.986169|1.875099|1.844985|1.913899|1.814264|1.875480|1.671813|2.108816|2.202347|0.042593|2.131135|4.157167|2.879644|3.237102|2.755214|4.800483|3.267698|3.532183|4.054070|4.291731|3.848006|3.385778|31.707942|6.518266|6.940034|8.995907|6.831660|8.834276|17.553305|8.820626|4.421004|0.057196|0.059259|0.049791|0.048515|0.045120|0.055558|0.065418|0.089465|0.110973|0.101968|0.084501|0.189392|0.137947|0.217683|0.173999|0.500000| |1.714742|1.750568|1.693471|1.612273|1.584623|1.629572|1.557192|1.605040|1.456434|1.852441|1.921098|0.037401|1.791409|3.432526|2.441504|2.711792|2.255888|3.946449|2.620242|2.869479|3.330523|3.485364|3.069058|2.693140|28.369520|5.958816|6.699332|7.959253|5.671965|8.671990|17.589610|8.722781|3.802207|0.048117|0.049907|0.043272|0.042065|0.039567|0.047643|0.055056|0.074546|0.096003|0.083095|0.068000|0.136890|0.125867|0.196016|0.216219|0.302099|0.500000| 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