Version2.4 2021-05-26T08:14:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 24-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCN1c2ccc(cc2[C@]3(C1=O)c4c(n[nH]c4OC(=C3C(=O)OC)N)c5ccccc5)Br C59293440 RHF 6-31G(d) (6D,7F) CCN1c2ccc(cc2[C@]3(C1=O)c4c(n[nH]c4OC(=C3C(=O)OC)N)c5ccccc5)Br C01[X(C23H19Br1N4O4)] 147 C1 533 CCN1c2ccc(cc2[C@@]2(C1=O)C(=C(N)Oc1c2c(n[nH]1)c1ccccc1)C(=O)OC)Br CCN1c2ccc(cc2[C@@]2(C1=O)C(=C(N)Oc1c2c(n[nH]1)c1ccccc1)C(=O)OC)Br CCN1C(=O)[C@]2(c3cc(Br)ccc13)C(=C(N)Oc4[nH]nc(c5ccccc5)c24)C(=O)OC InChIKey=DSGCKWIYVCADTP-QHCPKHFHSA-N InChI=1S/C23H19BrN4O4/c1-3-28-15-10-9-13(24)11-14(15)23(22(28)30)16-18(12-7-5-4-6-8-12)26-27-20(16)32-19(25)17(23)21(29)31-2/h4-11H,3,25H2,1-2H3,(H,26,27)/t23-/m0/s1 InChI=1/C23H19BrN4O4/c1-3-28-15-10-9-13(24)11-14(15)23(22(28)30)16-18(12-7-5-4-6-8-12)26-27-20(16)32-19(25)17(23)21(29)31-2/h4-11H,3,25H2,1-2H3,(H,26,27)/t23-/m0/s1/f/h27H CCN1c2ccc(cc2[C@]3(C1=O)c4c(n[nH]c4OC(=C3C(=O)OC)N)c5ccccc5)Br C01[X(C23H19Br1N4O4)] 147 C01 533 CCN1c2ccc(cc2[C@@]2(C1=O)C(=C(N)Oc1c2c(n[nH]1)c1ccccc1)C(=O)OC)Br CCN1[C]2[CH][CH][C]([CH][C]2[C@@]2(C1=O)[C]([C]([NH2])O[C]1[C]2[C]([N][NH]1)[C]1[CH][CH][CH][CH][CH]1)C(=O)OC)Br CCN1[C]2[CH][CH][C](Br)[CH][C]2[C@@]3([C]4[C](N[N][C]4[C]5[CH][CH][CH][CH][CH]5)O[C](N)[C]3C(=O)OC)C1=O InChIKey=DSGCKWIYVCADTP-QHCPKHFHSA-N InChI=1S/C23H19BrN4O4/c1-3-28-15-10-9-13(24)11-14(15)23(22(28)30)16-18(12-7-5-4-6-8-12)26-27-20(16)32-19(25)17(23)21(29)31-2/h4-11H,3,25H2,1-2H3,(H,26,27)/t23-/m0/s1 InChI=1/C23H19BrN4O4/c1-3-28-15-10-9-13(24)11-14(15)23(22(28)30)16-18(12-7-5-4-6-8-12)26-27-20(16)32-19(25)17(23)21(29)31-2/h4-11H,3,25H2,1-2H3,(H,26,27)/t23-/m0/s1/f/h27H 3924.5289462002 -3969.1788487 1-A 13221.1538 126 407 533 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1793.66 1815.49 1835.15 1854.51 1864.93 1869.72 1873.73 1916.80 1935.66 1958.27 1982.31 2013.37 2036.80 2054.12 2071.94 2119.60 2163.62 2186.15 2209.70 2218.57 2247.37 2260.75 2280.61 2315.46 2349.39 2350.80 2355.96 2358.09 2359.33 2373.11 2374.34 2388.77 2437.62 2503.26 2506.28 2561.24 2572.21 2600.31 2606.90 2616.59 2668.56 2815.74 2866.24 4619.24 4669.19 4687.92 4707.37 4744.19 4779.79 4818.14 4820.02 4827.29 4845.71 4861.60 4874.17 4877.92 4882.23 4883.37 4898.88 5533.36 5655.14 5722.32 0.420497 0.446861 0.447805 0.361552 -3968.758351 -3968.731988 -3968.731043 -3968.817296 2.892940D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE CCN1c2ccc(cc2[C@]3(C1=O)c4c(n[nH]c4OC(=C3C(=O)OC)N)c5ccccc5)Br C59293440 RHF 6-31G(d) (6D,10F) C1 494.058966 |X|Y|Z| 73.582147 69.661668 54.358100 65.314589 23 6 7 8 19 3 1 |36.858105| |12.484945|36.858105| |7.674099|13.134150|53.358707| |5.772711|7.527259|18.630196|36.858105| |5.220453|6.128601|10.379426|13.827577|36.858105| |3.844209|4.242503|6.976920|8.009216|13.673299|36.858105| |3.311939|3.654908|6.292153|6.944018|7.922267|13.829285|36.858105| |3.433839|3.886790|7.251025|7.930786|6.793690|7.894219|13.679961|36.858105| |4.305025|5.173513|11.360083|13.683000|7.901695|6.914916|8.033816|13.907687|36.858105| |4.166936|5.056279|10.952641|8.034373|5.167109|4.475862|4.956684|7.261751|12.525827|36.858105| |5.722433|7.719326|18.992657|8.371822|5.270911|4.123639|4.090843|5.114404|8.044903|12.285336|36.858105| |5.317406|6.675575|11.378489|5.566552|4.040959|3.290937|3.259336|3.913981|5.394399|7.788380|15.977260|73.516695| |3.325208|4.092508|7.728638|5.592323|4.117455|3.749562|4.200825|5.789607|7.543122|12.638296|7.647192|11.112540|36.858105| |3.044322|3.853420|6.732900|4.812164|3.804156|3.473560|3.751342|4.697109|5.637978|6.977434|5.839416|9.131287|13.308837|36.858105| |2.543951|3.080978|5.069271|3.643832|3.040680|2.872075|3.131864|3.800720|4.222922|5.088823|4.344032|7.293829|8.455582|14.639852|53.358707| |2.441249|2.858726|4.739726|3.429949|2.845249|2.726071|3.046158|3.798369|4.146091|5.273624|4.224733|7.203624|8.711506|9.012925|19.301785|53.358707| |2.176738|2.496658|4.021544|2.917741|2.486422|2.412572|2.687734|3.258944|3.450358|4.207561|3.501374|6.106305|6.040480|6.242649|12.730104|26.119763|0.500000| |2.771949|3.234420|5.633850|4.096268|3.249057|3.082551|3.507998|4.650916|5.300236|7.680057|5.349749|8.778615|14.153009|8.781677|11.814330|19.529417|0.252203|36.858105| |2.606467|2.906019|4.940413|3.618218|2.936325|2.831793|3.250656|4.260032|4.650591|6.459569|4.638349|7.849203|7.897566|5.460626|7.480649|11.114173|0.196909|14.246682|73.516695| |2.904511|3.147086|5.440796|3.993577|3.183382|3.043054|3.491493|4.654891|5.220652|7.470982|5.212331|8.646509|6.874812|4.613087|5.811059|7.355419|0.131913|8.341412|25.049848|36.858105| |3.622076|3.954506|7.344150|5.386013|3.999847|3.682597|4.173881|5.818542|7.419471|12.400281|7.474008|11.138876|7.731897|4.903250|5.642060|6.464418|0.111824|7.085659|14.207136|14.030199|36.858105| |4.014937|4.014917|7.048175|5.142408|3.999493|3.647909|3.971135|5.069575|6.184058|7.555780|6.402337|9.940912|5.013111|3.683646|4.322089|4.738966|0.085559|4.587306|9.072022|7.689282|12.976544|36.858105| |5.144131|4.847478|8.456569|6.077923|4.703394|4.077471|4.186379|5.051997|6.437723|6.869845|6.907984|10.288944|4.491025|3.479163|4.001190|4.201183|0.075815|3.891394|7.176359|5.345477|8.135225|15.956060|73.516695| |3.280126|3.184081|5.191186|3.809011|3.187453|3.020025|3.299623|3.999922|4.421965|5.099133|4.489545|7.539865|3.934789|3.044118|3.739387|4.178424|0.078087|3.889986|8.188473|6.840096|8.007674|14.268752|15.373613|73.516695| |3.238590|2.975769|4.595187|3.363129|2.951071|2.800666|2.960349|3.373371|3.649617|3.917117|3.728939|6.373723|3.116854|2.539640|3.137927|3.413798|0.064634|3.032544|6.097033|4.530892|5.177256|8.128666|13.041272|23.844116|36.858105| |2.535486|2.650550|4.354914|3.207722|2.685885|2.616777|2.975839|3.738762|3.954415|4.962460|3.927129|6.779893|4.646523|3.514205|4.623090|5.746783|0.110849|5.567019|15.528403|14.131020|7.799592|6.343090|8.072268|12.734648|4.797694|53.358707| |3.224922|4.289490|7.113804|5.021794|4.147979|3.665527|3.718394|4.299098|5.147570|5.490763|5.389289|8.389095|7.222194|12.804367|10.741119|7.338386|0.120167|5.244516|6.877133|3.525952|3.897881|3.191225|5.649766|4.711889|2.295136|3.849945|36.858105| |3.158429|4.210266|6.293815|4.113088|3.516405|3.059169|3.004105|3.347546|3.972823|4.342245|4.743737|8.099822|5.259139|7.656705|8.349436|6.061110|0.104756|4.218694|5.851306|3.035435|3.308210|2.817650|5.048212|4.244596|2.108256|3.417677|13.703447|36.858105| |3.068042|4.046449|5.577759|3.709420|3.378054|2.935405|2.784106|2.957782|3.409738|3.503939|3.897610|6.660955|3.915940|5.059748|5.892555|4.609156|0.082897|3.255704|4.755598|2.529568|2.766713|2.456970|4.497375|3.752626|1.908687|2.926999|7.911317|13.757731|36.858105| |3.039379|3.961042|5.453504|3.865996|3.734478|3.280860|3.030607|3.094191|3.465989|3.328808|3.594234|5.885127|3.591841|4.461273|5.152607|4.137574|0.074863|2.975243|4.415557|2.381195|2.628709|2.370337|4.392127|3.622300|1.858924|2.773781|6.846368|7.937225|13.746962|36.858105| |3.097146|4.025491|5.957317|4.587255|4.517915|4.064833|3.766739|3.795046|4.161911|3.765924|3.848749|5.989216|4.061443|5.043804|5.590191|4.480668|0.079889|3.274375|4.806208|2.594895|2.894290|2.577887|4.767274|3.896793|1.981807|2.988103|7.914611|6.881705|7.945691|13.751528|36.858105| |3.191424|4.188594|6.859222|5.430314|4.868853|4.416133|4.375373|4.749701|5.342344|4.876013|4.658641|6.972866|5.629914|7.601307|7.547885|5.777096|0.098865|4.260025|5.947171|3.150980|3.534251|3.005429|5.441297|4.457871|2.208640|3.516712|13.711414|7.944280|6.877774|7.933867|13.751364|36.858105| |2.516970|2.683668|4.306076|4.100390|4.581261|6.691190|10.012893|6.674659|4.614798|3.477963|2.939374|4.423746|3.188958|2.949641|3.574002|3.535471|0.065899|2.875985|4.894305|2.886332|3.197207|3.076724|5.559162|4.888489|2.528709|3.532379|2.893203|2.417276|2.279198|2.481819|3.004560|3.345012|2539.412838| |17.567024|8.770423|9.374785|6.112565|6.055777|4.408502|3.663973|3.666466|4.463058|4.029935|5.064323|7.939730|3.173981|2.881579|3.291438|3.178724|0.058039|2.661175|4.493312|2.841315|3.556140|4.046006|9.490527|5.906203|3.344363|3.405021|3.033141|2.888925|2.817634|2.873701|3.014122|3.103087|93.719526|0.500000| |17.592257|8.836448|9.430987|5.181801|4.447711|3.453385|3.114452|3.332512|4.191610|4.314298|6.022147|10.615550|3.379179|3.004774|3.456655|3.389673|0.061869|2.868253|4.898179|3.140703|3.950823|4.579380|10.701906|6.645315|3.733302|3.756748|3.062149|2.995975|2.834133|2.741967|2.790891|2.946076|81.794122|0.301787|0.500000| |17.539873|8.842497|7.606005|4.472803|4.281212|3.303675|2.851006|2.901459|3.493481|3.409896|4.474468|7.786879|2.860755|2.696225|3.130784|2.987928|0.054994|2.437855|4.082906|2.513924|3.023133|3.296588|7.152467|4.986802|2.812920|3.041869|2.897858|2.924764|2.928112|2.903602|2.876486|2.874243|76.488681|0.300804|0.300350|0.500000| |8.789781|17.578877|12.575028|6.998440|6.607129|4.483490|3.691388|3.745717|4.740878|4.348817|5.827449|8.969949|3.718893|3.675267|4.026542|3.657515|0.065576|2.962821|4.688861|2.793532|3.407355|3.399066|7.087607|4.924898|2.608663|3.237413|4.331349|4.286343|4.389534|4.553192|4.607787|4.490890|92.818584|0.208582|0.172943|0.212218|0.500000| |8.845824|17.643489|12.706581|5.707220|4.666366|3.499184|3.140563|3.402132|4.433434|4.723112|7.448082|13.509560|4.057742|3.925916|4.326289|3.983346|0.071161|3.256127|5.160666|3.084878|3.764318|3.719274|7.608983|5.357983|2.797163|3.545601|4.384128|4.606175|4.394073|4.035323|3.882659|4.028185|81.399533|0.172885|0.212840|0.212170|0.303414|0.500000| |5.778185|6.568687|9.185157|8.870347|17.746667|8.899294|5.646944|4.913035|5.613847|4.217844|4.618738|6.647309|3.494929|3.334234|3.706419|3.445178|0.062196|2.827754|4.574193|2.768027|3.393937|3.466647|7.310294|5.051767|2.703913|3.244102|3.742768|3.342860|3.347822|3.756534|4.352974|4.344202|129.981515|0.192501|0.127919|0.136070|0.219265|0.135194|0.500000| |3.437434|3.669828|5.613616|5.680083|8.905757|17.749468|8.958771|5.633294|4.976336|3.575452|3.387184|4.999765|3.111074|2.958068|3.424839|3.248212|0.059597|2.638581|4.357140|2.608369|3.061847|3.078263|6.078505|4.690169|2.506531|3.129451|3.159601|2.718138|2.678517|3.039172|3.698358|3.806125|220.355084|0.110221|0.085340|0.084880|0.110303|0.085594|0.215140|0.500000| |2.950508|3.279376|5.870297|5.631998|4.912472|5.629959|8.875400|17.739938|8.923463|6.522387|4.438749|6.342769|5.743273|4.570462|5.298248|5.545423|0.098218|5.042260|8.526302|5.149879|5.917691|4.908671|8.073465|7.234211|3.348392|5.674508|3.946687|3.098943|2.709733|2.788727|3.355812|4.199494|219.155876|0.086131|0.081264|0.070548|0.087233|0.082418|0.106876|0.124097|0.500000| |3.560203|3.165757|4.739788|3.328598|2.912168|2.688493|2.760742|3.105381|3.465807|3.775451|3.839871|6.785892|3.008759|2.487024|3.059908|3.285752|0.062101|2.885847|5.661996|4.083721|4.743412|7.202835|13.004779|16.426303|17.649448|5.681927|2.279317|2.129245|1.937669|1.874700|1.973309|2.177376|79.318805|0.100272|0.118590|0.086116|0.075858|0.083426|0.075589|0.067143|0.083780|0.500000| |3.305738|2.994721|4.618540|3.510124|3.167859|3.056875|3.222241|3.578302|3.766365|3.791533|3.581997|5.922262|2.990992|2.464349|3.021633|3.240539|0.061183|2.854369|5.600163|4.046171|4.738465|7.213171|13.057474|16.431991|17.652381|5.635795|2.261723|2.062479|1.886400|1.863849|2.005524|2.221774|93.931225|0.098324|0.103355|0.079451|0.073882|0.076406|0.080372|0.076316|0.097346|0.300164|0.500000| |2.747016|2.555242|3.885340|2.851506|2.547907|2.460284|2.618516|2.949723|3.106668|3.337437|3.147065|5.473272|2.783731|2.306625|2.909043|3.192662|0.061427|2.786959|5.701093|4.120764|4.347926|5.931090|9.290754|16.909889|17.653770|6.372743|2.079131|1.921684|1.745223|1.697593|1.801961|1.998683|78.859110|0.078280|0.086475|0.067834|0.063228|0.067657|0.065354|0.062050|0.083149|0.298468|0.298602|0.500000| |2.287264|2.402309|3.864930|2.819595|2.397673|2.342201|2.640171|3.239653|3.394168|4.197759|3.446401|6.101068|4.212508|3.332285|4.561658|5.810312|0.117063|5.303697|14.952728|9.538609|5.830885|4.824382|6.597148|9.479859|3.952163|26.071283|2.677539|2.408936|2.063325|1.941907|2.073158|2.424958|80.111976|0.062267|0.068720|0.056803|0.060458|0.066463|0.059789|0.057844|0.100187|0.098621|0.095929|0.110397|0.500000| |2.588140|2.631817|4.255821|3.120631|2.641762|2.564676|2.874801|3.525575|3.738406|4.526215|3.769522|6.558809|4.007432|3.105713|4.022338|4.787897|0.092369|4.473011|10.926462|9.444299|7.090286|6.993913|8.717344|17.127846|6.074241|26.135109|2.587955|2.328528|2.025776|1.930342|2.069031|2.395377|85.520929|0.071360|0.079396|0.063340|0.065205|0.071420|0.065643|0.062978|0.106465|0.140521|0.137459|0.169840|0.310563|0.500000| |3.013558|3.899282|5.749760|3.652322|3.091787|2.709865|2.694179|3.039753|3.606874|4.167479|4.620280|8.470854|5.131888|7.116886|8.577053|6.383250|0.111610|4.340371|6.051529|3.096515|3.300369|2.797747|4.939884|4.261620|2.109147|3.503964|8.927963|17.731607|8.912861|5.644856|4.957638|5.653098|75.001082|0.075597|0.081475|0.078003|0.105982|0.122879|0.081867|0.067203|0.079739|0.059515|0.056567|0.053692|0.069412|0.066098|0.500000| 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