Version2.1 2021-01-12T21:10:41Z 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(ccc1[C@H]2CC(=O)N(C3=C2C(=O)CCC3)c4c(c5c(s4)CCCCCC5)C#N)F C01429598 RHF 6-31G(d) (6D,7F) c1cc(ccc1[C@H]2CC(=O)N(C3=C2C(=O)CCC3)c4c(c5c(s4)CCCCCC5)C#N)F C01[X(C26H25F1N2O2S1)] 165 C1 534 N#Cc1c(sc2c1CCCCCC2)N1C(=O)C[C@@H](C2=C1CCCC2=O)c1ccc(cc1)F N#Cc1c(sc2c1CCCCCC2)N1C(=O)C[C@@H](C2=C1CCCC2=O)c1ccc(cc1)F Fc1ccc(cc1)[C@H]2CC(=O)N(C3=C2C(=O)CCC3)c4sc5CCCCCCc5c4C#N InChIKey=ZEFVFTZAZMPPCK-LJQANCHMSA-N InChI=1S/C26H25FN2O2S/c27-17-12-10-16(11-13-17)19-14-24(31)29(21-7-5-8-22(30)25(19)21)26-20(15-28)18-6-3-1-2-4-9-23(18)32-26/h10-13,19H,1-9,14H2/t19-/m1/s1 InChI=1/C26H25FN2O2S/c27-17-12-10-16(11-13-17)19-14-24(31)29(21-7-5-8-22(30)25(19)21)26-20(15-28)18-6-3-1-2-4-9-23(18)32-26/h10-13,19H,1-9,14H2/t19-/m1/s1 c1cc(ccc1[C@H]2CC(=O)N(C3=C2C(=O)CCC3)c4c(c5c(s4)CCCCCC5)C#N)F C01[X(C26H25F1N2O2S1)] 165 C01 534 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1427.32 1477.90 1491.89 1539.08 1546.78 1566.08 1568.71 1597.32 1601.26 1607.45 1609.46 1627.12 1660.12 1675.39 1712.68 1713.75 1743.01 1752.73 1762.54 1792.42 1821.03 1827.20 1837.93 1849.83 1864.99 1887.99 1906.43 1919.86 1948.97 1962.27 1983.75 2002.81 2012.58 2019.03 2031.58 2059.96 2065.33 2071.71 2089.61 2103.77 2115.94 2147.93 2160.52 2170.85 2181.88 2187.09 2203.39 2206.23 2218.49 2225.24 2238.09 2247.31 2274.54 2319.89 2326.61 2338.86 2339.68 2343.98 2355.39 2366.00 2370.37 2374.94 2412.96 2440.03 2445.50 2576.53 2580.22 2622.52 2640.65 2821.82 2877.26 3745.47 4584.78 4593.88 4595.37 4601.83 4612.54 4617.16 4628.60 4629.16 4632.81 4633.84 4642.62 4649.39 4652.68 4673.88 4694.50 4706.31 4721.21 4729.21 4732.10 4760.62 4763.22 4875.83 4879.15 4899.53 4903.26 0.496723 0.522643 0.523587 0.438384 -1754.219872 -1754.193953 -1754.193008 -1754.278211 2.857723D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE c1cc(ccc1[C@H]2CC(=O)N(C3=C2C(=O)CCC3)c4c(c5c(s4)CCCCCC5)C#N)F C01429598 RHF 6-31G(d) (6D,10F) C1 448.162078 |X|Y|Z| 56.527778 103.683558 41.053722 62.197765 27 6 7 16 25 1 1 |36.858105| |13.713719|36.858105| |8.011270|13.875795|36.858105| |6.884024|7.926467|13.808132|36.858105| |7.984079|6.888153|8.016496|13.790817|36.858105| |13.713712|7.864176|6.866322|7.862773|13.645586|36.858105| |7.403435|4.949917|4.425005|5.004051|7.562449|12.438109|36.858105| |5.750353|4.261030|4.035799|4.760963|7.162662|8.996465|17.621544|0.500000| |6.406970|4.374630|3.684080|3.819654|4.958244|7.385381|12.463611|0.249453|36.858105| |5.965335|4.237051|3.451658|3.411685|4.144012|5.867816|7.515943|0.154449|12.647613|36.858105| |5.220553|3.967482|3.176174|3.026301|3.488840|4.679788|5.304616|0.119133|7.998436|16.007996|73.516695| |5.167898|3.895572|3.308586|3.337435|4.039429|5.363753|6.707974|0.139192|7.748474|13.609761|15.024041|53.358707| |4.817912|3.718427|3.351686|3.581879|4.527095|5.683177|7.645491|0.160601|6.793569|7.741659|9.564575|18.358488|36.858105| |5.383998|4.038970|3.758070|4.268627|5.949416|7.508317|12.528322|0.250864|7.750997|6.684922|8.398692|10.869034|14.239803|36.858105| |4.095846|3.362070|3.344234|3.985181|5.389531|5.558841|7.398963|0.203621|5.107022|4.424547|6.164056|6.913838|7.773029|12.852604|36.858105| |3.899376|3.286323|3.387966|4.218330|5.796261|5.404988|6.713015|0.217772|4.594837|3.786303|5.460239|5.492100|5.388944|8.138754|15.884704|73.516695| |3.235079|2.777921|2.769389|3.180808|3.916929|3.984533|4.824742|0.130032|3.889538|3.687234|5.357943|6.061325|6.624732|7.428147|12.594350|14.325185|36.858105| |3.261321|2.827978|2.767400|3.061363|3.628729|3.804884|4.361766|0.109602|3.700746|3.828330|5.624165|6.839871|7.568217|6.653637|7.601815|9.467817|12.517964|36.858105| |3.596050|3.006784|2.807807|2.995316|3.573271|4.058479|4.868661|0.115329|4.458694|5.041124|7.172252|10.440425|12.605350|7.590043|6.507763|8.207716|7.596397|12.491633|36.858105| |4.171187|3.413067|2.914622|2.855220|3.258957|4.043294|4.520222|0.101675|5.085980|7.984871|12.819594|18.364973|7.719838|5.194961|3.875414|5.669412|3.698072|4.433842|6.662454|36.858105| |3.259470|2.767540|2.419585|2.381235|2.674921|3.193140|3.600652|0.085370|4.118197|5.835442|10.320680|10.490399|5.594462|4.082909|3.283185|4.904652|3.271983|3.866654|5.561632|14.144550|36.858105| |2.833756|2.512608|2.214904|2.146289|2.338036|2.710524|2.908532|0.070427|3.217050|4.254368|7.921538|6.975477|4.113065|3.216473|2.708438|4.149734|2.742139|3.255763|4.278233|8.100126|13.136590|36.858105| |3.036706|2.751090|2.406019|2.288123|2.447194|2.824561|2.903238|0.069630|3.121112|4.098927|7.638623|6.688901|3.988951|3.172926|2.666068|4.110049|2.667076|3.202751|4.068960|7.648817|8.248095|14.086504|36.858105| |4.130911|3.631597|3.075114|2.892312|3.130226|3.742581|3.738696|0.085844|3.926958|5.413624|9.571430|9.459551|5.308841|4.095635|3.255133|4.935178|3.130368|3.799196|4.953421|11.089290|7.528355|7.411786|10.943433|388.023441| |2.631567|2.485876|2.209880|2.078688|2.163960|2.426989|2.424384|0.059331|2.550805|3.164339|5.923204|4.897000|3.105515|2.601121|2.261737|3.563743|2.275479|2.692296|3.198336|4.820914|5.017573|7.315188|12.597695|48.660385|36.858105| |2.295879|2.190151|2.003095|1.915783|1.986993|2.174161|2.181182|0.054169|2.239716|2.679528|4.855241|4.204089|2.821849|2.387841|2.143882|3.383990|2.218619|2.659849|3.054130|3.933881|4.153158|5.658664|7.421709|35.818184|12.371353|36.858105| |2.105685|1.979073|1.825597|1.777139|1.868228|2.039709|2.099992|0.052658|2.167596|2.570843|4.610278|4.067695|2.776884|2.334311|2.125078|3.340020|2.248481|2.700990|3.114416|3.775134|4.279674|5.891560|6.244902|30.310318|7.305603|12.446124|36.858105| |1.937732|1.815787|1.667935|1.621156|1.707203|1.872202|1.945695|0.049205|2.051052|2.424485|4.442516|3.714576|2.493750|2.123733|1.931804|3.066398|2.023207|2.355882|2.723848|3.395709|4.033270|5.619588|5.306202|25.750745|5.958052|7.294994|12.423117|36.858105| |2.065593|1.910560|1.728454|1.671766|1.773910|1.978907|2.077874|0.052293|2.252279|2.720721|5.124430|4.093269|2.644269|2.236913|1.994397|3.163048|2.051297|2.353673|2.798596|3.827079|4.827495|7.252812|6.058054|27.889504|6.099982|5.792796|7.238664|12.374993|36.858105| |2.330494|2.101189|1.884814|1.837821|1.986631|2.254943|2.428284|0.060469|2.680719|3.341908|6.258962|5.166643|3.242424|2.654311|2.320306|3.620033|2.386033|2.759967|3.442627|5.083334|7.450124|12.545075|7.314964|33.271913|5.743026|5.081769|6.118521|7.309644|12.426941|36.858105| |2.914314|2.466112|2.192662|2.198223|2.498603|2.951098|3.480470|0.085207|4.085013|5.362904|9.270186|8.754437|5.166018|3.944348|3.265302|4.909182|3.292218|3.706250|5.196981|7.825879|13.244623|7.477607|5.181867|34.560386|3.729469|3.295109|3.555715|3.528915|4.216770|6.378055|36.858105| |2.630264|2.239748|2.018622|2.045472|2.330012|2.710988|3.247515|0.082069|3.811309|4.601949|7.893974|6.983456|4.486858|3.639685|3.127477|4.775682|3.180729|3.430602|4.544630|5.478531|7.398906|5.305843|3.980011|26.898695|3.080091|2.806286|3.067250|3.113581|3.653466|5.137779|16.761403|53.358707| |5.301528|8.164350|14.311857|8.153291|5.308050|4.640147|3.380062|0.087851|2.944879|2.824451|4.753396|3.724324|2.753335|2.997398|2.754469|4.978584|2.372087|2.389919|2.400128|2.500699|2.128250|1.994397|2.179301|19.191434|2.055728|1.881926|1.705664|1.561564|1.605653|1.721931|1.932503|2.433119|97.533100| |17.745836|9.024423|5.710898|4.960926|5.646657|8.856180|6.772830|0.144617|7.227188|7.538548|12.473209|7.953126|4.884501|5.071700|3.757255|6.210131|3.055137|3.132575|3.609502|4.748946|3.661821|3.147843|3.362281|32.855403|2.856700|2.427034|2.221013|2.064569|2.242157|2.554925|3.231890|3.917711|9.651983|0.500000| |8.852222|17.740063|8.972776|5.652009|4.961785|5.604699|4.033636|0.097940|3.822528|3.877736|6.811609|4.826978|3.274852|3.413834|2.873745|4.958793|2.452012|2.532703|2.721494|3.252414|2.681796|2.492310|2.766933|25.544424|2.550065|2.218532|1.978639|1.825160|1.927094|2.092721|2.368867|2.919135|16.681189|0.216759|0.500000| |4.959502|5.655501|8.954106|17.737534|8.871377|5.600109|4.082571|0.112305|3.205776|2.887199|4.607867|3.899929|3.111503|3.661733|3.623267|7.007319|2.985798|2.843810|2.705062|2.502496|2.131646|1.943408|2.064137|18.075052|1.900724|1.778122|1.657790|1.513246|1.547584|1.686991|1.986217|2.537705|16.683411|0.107695|0.124685|0.500000| |5.668612|4.961985|5.689412|8.970142|17.743812|8.913072|7.089943|0.212397|4.579620|3.758714|5.594873|5.103884|4.416402|6.090208|6.327536|13.700276|4.394581|3.819518|3.592811|3.027930|2.539237|2.212519|2.280443|20.200312|2.018465|1.881245|1.794401|1.642736|1.698173|1.904453|2.423104|3.121600|9.619802|0.123959|0.107710|0.214504|0.500000| |4.714024|3.515152|3.089110|3.255992|4.134793|5.469979|8.901342|0.224918|17.522412|9.103215|11.683712|9.047510|6.232157|6.975565|5.046739|8.113907|3.952968|3.640521|4.371166|4.618079|4.003349|3.098125|2.909012|24.701334|2.384375|2.124419|2.098833|2.009177|2.212441|2.654792|4.269904|5.699831|5.731445|0.142482|0.087234|0.078509|0.112190|0.500000| |6.604166|4.579364|3.764522|3.783117|4.709439|6.824944|8.691974|0.205881|17.625006|9.070959|13.481859|7.799477|4.969139|5.555661|4.104429|6.936130|3.227435|3.080727|3.581284|4.260442|3.569245|2.909930|2.859220|25.065497|2.394428|2.090725|2.006574|1.918074|2.113917|2.468081|3.519168|4.516833|6.808474|0.216890|0.113089|0.088018|0.117877|0.302547|0.500000| |2.925993|2.591234|2.653952|3.092954|3.704518|3.569763|4.075242|0.113598|3.293819|3.096219|4.627396|4.901376|4.912188|5.570796|9.009949|13.510835|17.600552|8.744014|5.495892|3.098127|2.781440|2.406134|2.368638|19.488363|2.071191|2.044315|2.066134|1.860024|1.865451|2.127541|2.782748|3.685426|5.197197|0.075738|0.063704|0.083050|0.118528|0.092323|0.078548|0.500000| |2.918009|2.502293|2.463780|2.779171|3.378164|3.515630|4.391859|0.121463|3.775238|3.567429|5.237683|5.745046|5.923319|6.312020|9.026600|11.883119|17.495920|8.839529|6.853903|3.544621|3.263220|2.709803|2.565974|20.726468|2.182259|2.129823|2.197603|2.009767|2.052084|2.406883|3.440936|4.682700|4.797468|0.078305|0.062190|0.072627|0.104042|0.111811|0.087171|0.302566|0.500000| |3.453958|3.061018|3.047586|3.389240|3.941177|4.003594|4.272922|0.106104|3.523969|3.653883|5.436082|6.407397|6.676844|6.175539|6.838723|9.090270|8.878195|17.535372|8.883412|4.235720|3.585986|3.121072|3.198399|27.876102|2.744227|2.719145|2.684914|2.305270|2.279620|2.618213|3.298632|4.093673|5.921287|0.090032|0.075635|0.087729|0.113809|0.093013|0.083085|0.212598|0.173589|0.500000| |2.763119|2.453926|2.412589|2.632999|3.022500|3.128354|3.512877|0.090449|3.111115|3.248883|4.940670|5.626014|5.533278|4.875788|5.523822|7.616334|8.831085|17.568295|8.876833|3.889050|3.589653|3.126583|3.041223|24.286358|2.606454|2.652781|2.763732|2.400011|2.352082|2.731053|3.500528|4.483648|4.794903|0.074537|0.062128|0.069115|0.088191|0.086418|0.073717|0.208615|0.213010|0.303200|0.500000| |3.143323|2.647273|2.468664|2.617646|3.091565|3.501641|4.301291|0.105782|4.198646|4.722003|6.903035|9.121918|8.990695|6.164323|5.549640|7.366485|6.662049|8.803124|17.508003|6.109496|5.809365|4.349771|3.879194|30.875406|3.046374|2.929355|3.099428|2.784384|2.893750|3.648274|6.120850|7.601523|4.811159|0.089316|0.067483|0.066336|0.087156|0.120898|0.094503|0.137446|0.195911|0.173843|0.217756|0.500000| |3.473393|2.976862|2.754255|2.858155|3.287799|3.720433|4.169470|0.098390|3.945449|4.714748|7.053769|9.809696|8.915329|5.776749|4.932290|6.712332|5.542712|8.885346|17.612881|7.656919|6.334383|5.081431|4.981885|43.385806|3.813731|3.672892|3.722282|3.127188|3.163320|3.904209|5.300145|5.984567|5.371930|0.098122|0.076272|0.071800|0.089497|0.104753|0.091085|0.123480|0.139584|0.220106|0.210396|0.304385|0.500000| |2.429939|2.303224|2.044511|1.917430|1.990863|2.232175|2.238900|0.055322|2.394598|2.945616|5.658649|4.390222|2.767235|2.358597|2.060271|3.281471|2.060619|2.382523|2.806444|4.191266|4.533106|6.578513|8.942626|38.224081|17.636493|8.789193|6.352135|6.202322|6.996859|5.875894|3.530124|4.041740|4.307793|0.073882|0.066243|0.048848|0.051680|0.062681|0.063314|0.052318|0.055484|0.066770|0.064263|0.075729|0.090028|0.500000| |2.794156|2.697060|2.384077|2.203947|2.258818|2.523747|2.452849|0.059829|2.548847|3.131286|5.862740|4.764219|3.038466|2.592622|2.249847|3.571583|2.231931|2.622392|3.054415|4.503313|4.337286|5.575540|8.965909|49.581673|17.556217|8.892254|5.442694|4.512623|4.562123|4.404012|3.291844|3.756223|5.029966|0.083917|0.078040|0.055830|0.057861|0.065144|0.067124|0.056818|0.058744|0.075785|0.069691|0.079044|0.100049|0.307410|0.500000| |2.095117|2.029571|1.867860|1.777097|1.822164|1.974645|1.963154|0.049214|2.013866|2.367491|4.325774|3.615320|2.443826|2.116396|1.919954|3.070703|1.976778|2.322944|2.605593|3.261093|3.413576|4.441742|5.495460|28.989333|8.910313|17.517708|8.840663|6.567474|5.137959|4.236318|2.815131|3.340439|4.001633|0.061293|0.057644|0.046119|0.047938|0.053147|0.052863|0.051155|0.052823|0.066204|0.064497|0.069717|0.084600|0.221468|0.212319|0.500000| |2.388699|2.294537|2.119746|2.034454|2.100872|2.275647|2.259125|0.055974|2.269328|2.687256|4.765514|4.287950|2.955523|2.504289|2.265608|3.563168|2.361869|2.885261|3.250667|3.932147|3.945535|4.961677|6.529654|36.883828|8.866111|17.528805|8.931296|5.427736|4.482350|4.259452|3.139236|3.654715|4.484619|0.069082|0.064110|0.052583|0.055265|0.059416|0.058502|0.060738|0.062098|0.083687|0.080081|0.084496|0.110657|0.174634|0.223360|0.304061|0.500000| |1.933610|1.835221|1.715912|1.679378|1.754662|1.887791|1.934571|0.048972|1.969758|2.284830|4.057619|3.587741|2.516690|2.153563|1.999758|3.165468|2.139359|2.560526|2.851934|3.199080|3.521483|4.457820|4.691822|25.357896|5.435374|8.960598|17.525804|8.941292|5.411483|4.653390|3.045670|3.677450|3.635742|0.055967|0.050856|0.043903|0.047114|0.053171|0.050797|0.055323|0.058039|0.071122|0.074017|0.078745|0.093312|0.135158|0.124276|0.218077|0.219067|0.500000| |2.243995|2.077362|1.915950|1.884087|2.006709|2.202630|2.302666|0.057444|2.370303|2.833974|4.988306|4.632242|3.192054|2.618273|2.376724|3.680297|2.552004|3.141227|3.715222|4.384727|5.098127|6.912443|6.791042|33.551366|6.551729|8.864516|17.549901|8.846225|6.597873|6.776768|4.177370|4.813098|3.982088|0.065656|0.057002|0.048658|0.053788|0.064046|0.060037|0.064350|0.069453|0.085467|0.090010|0.103685|0.127137|0.151998|0.139472|0.173970|0.218632|0.305785|0.500000| |1.808276|1.715716|1.581338|1.528602|1.594016|1.736022|1.783802|0.045349|1.874243|2.188572|4.037136|3.289490|2.217429|1.922054|1.758469|2.820217|1.829002|2.103224|2.384808|2.936832|3.364117|4.466713|4.462233|22.771824|5.402892|6.658006|8.840588|17.509679|8.873260|5.432499|2.978347|3.637569|3.362963|0.053369|0.048268|0.039796|0.042534|0.050836|0.049207|0.047142|0.050304|0.057728|0.059359|0.067072|0.075051|0.165573|0.119393|0.194085|0.138342|0.215110|0.173658|0.500000| |1.813028|1.694332|1.569255|1.539681|1.627877|1.774254|1.861700|0.047478|1.955387|2.277228|4.125397|3.489213|2.388271|2.045556|1.886252|2.998266|2.000586|2.317968|2.650243|3.109561|3.714344|4.816070|4.337316|22.579656|4.536773|5.445261|8.971089|17.517850|8.911847|6.449890|3.423511|4.233635|3.304708|0.053315|0.046986|0.040115|0.043883|0.053825|0.050646|0.051250|0.055765|0.062293|0.066594|0.076652|0.083348|0.127924|0.101119|0.138655|0.124484|0.223524|0.215922|0.304770|0.500000| |2.118221|1.974695|1.771772|1.693314|1.782726|1.995461|2.066205|0.051835|2.251001|2.733585|5.262634|4.026092|2.559704|2.186108|1.933512|3.085814|1.958028|2.229427|2.637240|3.759478|4.536061|6.728676|6.313434|28.779011|6.982697|5.886971|6.192539|8.733148|17.606330|8.837776|3.848050|4.518273|3.719174|0.064376|0.055990|0.043418|0.047008|0.060705|0.059392|0.049609|0.053984|0.060709|0.061112|0.074368|0.082457|0.263469|0.144544|0.151687|0.124076|0.132133|0.151244|0.220420|0.174929|0.500000| |1.887455|1.748981|1.590837|1.544364|1.638236|1.818260|1.918764|0.048812|2.087989|2.475402|4.670626|3.648604|2.384364|2.049841|1.846505|2.953021|1.899914|2.142552|2.511004|3.280955|4.089309|5.463960|4.567495|23.149363|4.560833|4.431883|5.442576|8.953706|17.539172|8.992685|3.839477|4.742038|3.336782|0.056762|0.048981|0.039889|0.043792|0.057623|0.054808|0.048244|0.053296|0.057289|0.059768|0.073062|0.076984|0.144686|0.101605|0.114961|0.100309|0.124888|0.140894|0.211235|0.228294|0.307488|0.500000| 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