Version2.1 2020-12-15T22:02:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 11-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)c(c[nH]2)[C@H](CC(=O)NCCc3ccc(cc3Cl)Cl)c4ccc5c(c4)OCO5 C35888489 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)c(c[nH]2)[C@H](CC(=O)NCCc3ccc(cc3Cl)Cl)c4ccc5c(c4)OCO5 C01[X(C26H22Cl2N2O3)] 159 C1 547 O=C(C[C@@H](c1c[nH]c2c1cccc2)c1ccc2c(c1)OCO2)NCCc1ccc(cc1Cl)Cl O=C(C[C@@H](c1c[nH]c2c1cccc2)c1ccc2c(c1)OCO2)NCCc1ccc(cc1Cl)Cl Clc1ccc(CCNC(=O)C[C@H](c2ccc3OCOc3c2)c4c[nH]c5ccccc45)c(Cl)c1 InChIKey=LFKCKNWSNKJALB-HXUWFJFHSA-N InChI=1S/C26H22Cl2N2O3/c27-18-7-5-16(22(28)12-18)9-10-29-26(31)13-20(17-6-8-24-25(11-17)33-15-32-24)21-14-30-23-4-2-1-3-19(21)23/h1-8,11-12,14,20,30H,9-10,13,15H2,(H,29,31)/t20-/m1/s1 InChI=1/C26H22Cl2N2O3/c27-18-7-5-16(22(28)12-18)9-10-29-26(31)13-20(17-6-8-24-25(11-17)33-15-32-24)21-14-30-23-4-2-1-3-19(21)23/h1-8,11-12,14,20,30H,9-10,13,15H2,(H,29,31)/t20-/m1/s1/f/h29H c1ccc2c(c1)c(c[nH]2)[C@H](CC(=O)NCCc3ccc(cc3Cl)Cl)c4ccc5c(c4)OCO5 C01[X(C26H22Cl2N2O3)] 159 C01 547 O=C(C[C@@H](c1c[nH]c2c1cccc2)c1ccc2c(c1)OCO2)NCCc1ccc(cc1Cl)Cl O=C(C[C@@H]([C]1=CN[C]2[C]1[CH][CH][CH][CH]2)[C]1[CH][CH][C]2[C]([CH]1)OCO2)NCC[C]1[CH][CH][C]([CH][C]1Cl)Cl Cl[C]1[CH][CH][C](CCNC(=O)C[C@H]([C]2[CH][CH][C]3OCO[C]3[CH]2)C4=CN[C]5[CH][CH][CH][CH][C]45)[C](Cl)[CH]1 InChIKey=LFKCKNWSNKJALB-HXUWFJFHSA-N InChI=1S/C26H22Cl2N2O3/c27-18-7-5-16(22(28)12-18)9-10-29-26(31)13-20(17-6-8-24-25(11-17)33-15-32-24)21-14-30-23-4-2-1-3-19(21)23/h1-8,11-12,14,20,30H,9-10,13,15H2,(H,29,31)/t20-/m1/s1 InChI=1/C26H22Cl2N2O3/c27-18-7-5-16(22(28)12-18)9-10-29-26(31)13-20(17-6-8-24-25(11-17)33-15-32-24)21-14-30-23-4-2-1-3-19(21)23/h1-8,11-12,14,20,30H,9-10,13,15H2,(H,29,31)/t20-/m1/s1/f/h29H 3438.0608681142 -2249.847424 1-A 23762.8414 125 422 547 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2282.16 2327.78 2340.27 2348.64 2352.98 2375.54 2380.38 2391.16 2414.61 2459.46 2465.55 2513.56 2525.00 2563.13 2586.42 2608.99 2620.83 2628.76 2782.61 4663.38 4673.35 4674.86 4679.40 4687.51 4725.97 4735.63 4774.63 4796.85 4823.27 4835.32 4847.84 4852.20 4854.95 4870.35 4889.92 4892.34 4901.09 4919.29 4975.51 5607.40 5646.03 0.463214 0.490228 0.491172 0.398403 -2249.384210 -2249.357196 -2249.356252 -2249.449021 3.111488D-04 MUNgauss RevisionA2.0 retrievium 15-Dec-2020 DUDE c1ccc2c(c1)c(c[nH]2)[C@H](CC(=O)NCCc3ccc(cc3Cl)Cl)c4ccc5c(c4)OCO5 C35888489 RHF 6-31G(d) (6D,10F) C1 480.100748 |X|Y|Z| 134.800115 64.821963 37.280924 68.807066 30 6 7 8 26 2 2 |36.858105| |13.576152|36.858105| |7.868553|13.853032|36.858105| |6.933701|8.045924|13.668015|36.858105| |7.962345|6.861104|7.787768|13.609234|36.858105| |13.850051|7.881852|6.750101|7.897989|13.610498|36.858105| |5.001877|4.538490|5.245757|8.306729|13.128439|7.262270|36.858105| 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|2.294131|2.187759|2.397905|2.907563|3.183334|2.715532|4.201870|4.341357|4.541628|0.086156|4.952699|0.116342|4.326657|4.026578|6.242299|5.467969|3.435003|3.745557|2.976977|2.613027|2.226436|2.113202|2.282299|2.703958|23.193300|14.307871|7.804552|13.602509|36.858105| |2.175004|2.064567|2.235386|2.666549|2.926320|2.554784|3.740196|3.773454|4.074628|0.077707|4.445928|0.112392|3.761497|3.690671|6.058378|4.909683|3.249292|3.739846|3.046569|2.731793|2.329521|2.188241|2.330422|2.733543|22.615428|14.818272|6.904396|8.082178|13.956125|36.858105| |2.358083|2.202531|2.358102|2.822857|3.182302|2.808452|4.069675|3.906081|4.207603|0.078791|5.056482|0.135982|4.006131|4.008894|6.902293|5.031402|3.343707|3.880921|3.153923|2.925255|2.464027|2.253307|2.342796|2.731014|21.533590|15.204839|8.028595|7.003223|7.956410|13.807608|36.858105| |2.818090|2.572026|2.743523|3.376846|4.010918|3.493257|5.405388|4.780241|4.938533|0.089121|7.548499|0.208965|5.226413|5.059922|8.787093|5.818949|3.671207|4.049061|3.190984|2.994650|2.486193|2.237870|2.305819|2.697955|20.976136|15.045644|13.561442|7.909100|6.751771|7.922326|13.945194|36.858105| |2.101065|1.973649|2.089985|2.431756|2.687424|2.439207|3.247554|3.148268|3.567562|0.068060|3.829608|0.107771|3.180269|3.270682|5.851258|4.178548|2.918477|3.459204|2.982088|2.849572|2.453234|2.240800|2.294762|2.612010|20.171922|15.310994|5.178149|4.690942|5.406520|8.547150|14.035720|7.760288|73.516695| |1.856560|1.765213|1.874989|2.155799|2.333071|2.120878|2.781768|2.769691|3.191491|0.061938|3.190488|0.087140|2.781217|2.862204|5.005970|3.817862|2.715743|3.247291|2.872651|2.690388|2.361264|2.213942|2.304250|2.607779|20.694163|15.245159|4.204874|4.227246|5.361610|8.607545|8.602093|5.361578|24.052728|36.858105| |1.895229|1.815135|1.952677|2.270467|2.438979|2.174241|2.973786|3.034700|3.435726|0.066924|3.388779|0.088604|2.979343|2.989005|5.030893|4.063543|2.815567|3.296304|2.835287|2.569730|2.244749|2.137711|2.275052|2.614779|21.679165|14.674261|4.647598|5.191681|7.740749|14.027431|8.535407|5.393708|14.922246|13.526307|73.516695| |17.718080|8.880324|5.629897|4.983719|5.651950|8.961727|4.031128|3.411565|5.015187|0.089603|3.544987|0.105186|3.474018|3.021220|5.527835|3.456400|2.225607|2.030461|1.805340|1.798991|1.618015|1.482579|1.481608|1.619467|12.581734|10.639269|2.783638|2.443085|2.084808|1.995565|2.166279|2.558363|3.479595|1.736598|3.125380|0.500000| |8.879148|17.713195|8.978234|5.688970|4.945708|5.633943|3.614071|3.421112|5.631013|0.106460|2.961982|0.083199|2.811743|2.400345|4.236853|2.857501|1.847747|1.718687|1.537620|1.514777|1.377087|1.281900|1.291942|1.405341|11.131135|9.293006|2.457722|2.243347|1.949163|1.851254|1.964285|2.252966|3.172824|1.610444|2.932349|0.215465|0.500000| |5.600639|8.901514|17.706980|8.826909|5.566882|4.887095|4.283016|4.607639|9.128010|0.187788|3.223526|0.086000|2.924649|2.407688|4.118856|2.899816|1.848027|1.743918|1.541873|1.494974|1.352747|1.268832|1.293226|1.417158|11.418081|9.160239|2.754008|2.580283|2.235769|2.087355|2.174164|2.471078|3.462608|1.768875|3.283783|0.123741|0.215035|0.500000| |8.946034|5.616796|4.887293|5.611312|8.827774|17.707358|6.439099|4.557944|5.906667|0.099033|6.130818|0.197065|5.920446|4.829688|8.979321|4.974573|3.035964|2.726406|2.321604|2.289887|1.991083|1.795392|1.803919|2.021088|15.578661|12.538572|4.149733|3.385698|2.740250|2.604381|2.904776|3.666056|4.489647|2.178623|3.932573|0.215984|0.124036|0.106393|0.500000| |3.383649|3.410218|4.180024|5.887748|5.790366|4.089672|8.692872|17.815661|12.226167|0.213260|6.334307|0.138644|4.749792|3.612443|5.727889|4.359227|2.627448|2.576674|2.145438|1.994600|1.744052|1.636368|1.710084|1.945448|16.091213|11.438701|6.579001|6.798853|5.197585|4.348726|4.291802|4.989964|6.038495|3.041064|6.121735|0.079592|0.080375|0.106681|0.103025|0.500000| |3.469640|3.090148|3.262902|4.082717|5.127371|4.464982|6.683096|5.329023|5.665541|0.098140|8.735872|0.174843|17.579096|8.778340|10.389747|10.224755|4.783686|4.015952|3.067263|2.727658|2.286201|2.127516|2.266958|2.697206|22.463416|14.322737|6.817531|6.761017|4.639607|3.794847|3.804604|4.660271|5.361003|2.722216|5.346352|0.086137|0.073749|0.079461|0.130248|0.138131|0.500000| |4.636140|3.777558|3.755327|4.621532|6.561962|6.539147|7.133417|4.973101|5.707667|0.096395|8.818043|0.213864|17.580784|9.061591|12.597835|8.421323|4.354217|3.602808|2.869355|2.678318|2.259998|2.061534|2.135784|2.481980|19.714722|14.014697|5.489713|4.671429|3.505274|3.123509|3.333672|4.220395|4.896609|2.426167|4.553624|0.115125|0.088099|0.087573|0.212437|0.118065|0.304034|0.500000| |2.586607|2.318688|2.378467|2.783399|3.294734|3.115429|3.918553|3.399436|3.852642|0.070343|5.120051|0.124247|7.447110|9.412472|10.895847|26.103229|9.030426|6.339227|4.373936|3.564909|2.880729|2.709891|3.002807|3.804488|32.779271|17.509398|5.075724|5.322968|4.357338|3.713651|3.629289|4.085313|5.299818|2.785683|5.435963|0.067446|0.057482|0.059701|0.094147|0.093664|0.238522|0.162006|0.500000| |2.115913|1.897928|1.900582|2.134626|2.463309|2.443743|2.751380|2.442002|2.901274|0.054150|3.394309|0.090800|4.248431|5.794524|8.993612|12.597022|17.595154|8.792196|6.817193|4.990864|3.928988|3.762892|4.364467|5.983915|48.691630|22.891174|3.416329|3.431430|3.153019|2.938545|2.931224|3.130832|4.609814|2.476961|4.623539|0.057020|0.048192|0.048344|0.074797|0.067282|0.119102|0.105787|0.227812|0.500000| |2.352936|2.055294|2.019883|2.263867|2.683657|2.751738|2.945114|2.522055|3.003956|0.055416|3.738770|0.105940|4.660985|7.266454|13.313365|12.596093|17.631590|8.835638|6.930106|6.025068|4.427288|3.837852|4.023637|5.127109|34.953253|23.264693|3.585645|3.329546|2.978699|2.874485|3.035923|3.383926|4.812361|2.486726|4.484585|0.064184|0.051990|0.050733|0.087428|0.067910|0.118467|0.119099|0.181999|0.302647|0.500000| |2.245601|1.997700|2.013602|2.305365|2.715738|2.660097|3.150551|2.742283|3.159490|0.058464|4.200204|0.120451|4.504660|6.481139|12.205511|9.624131|8.914242|17.601602|8.956629|7.291180|4.786403|4.006134|4.201486|5.627212|37.019916|23.656369|4.645101|4.190533|3.942583|4.095656|4.529888|4.866897|7.147766|3.598920|6.292396|0.059962|0.050207|0.050857|0.082576|0.076173|0.113789|0.105718|0.157599|0.174054|0.213330|0.500000| |2.029781|1.846134|1.888720|2.160756|2.477233|2.369433|2.902103|2.628193|3.028414|0.056773|3.706472|0.098989|4.097154|5.326572|8.583848|9.505782|8.841850|17.590629|8.868300|5.699472|4.207332|3.952812|4.636940|6.918718|55.282944|23.402926|4.269624|4.371009|4.357466|4.281128|4.198781|4.180431|6.538745|3.577253|6.698777|0.053827|0.046620|0.048292|0.071405|0.074954|0.113370|0.095451|0.182114|0.211401|0.173786|0.303443|0.500000| |1.970262|1.750427|1.724743|1.908208|2.204581|2.248972|2.407735|2.125457|2.558477|0.047963|2.963909|0.088381|3.135098|4.117443|8.539028|5.791660|5.558193|7.106512|8.950276|17.716569|8.971670|5.682452|4.970562|5.695930|31.467849|31.646355|3.057949|2.776153|2.669711|2.817092|3.117273|3.276062|5.394402|2.772620|4.641693|0.054121|0.044838|0.043894|0.070149|0.058213|0.079350|0.080235|0.099663|0.128374|0.173423|0.223128|0.146135|0.500000| |1.594962|1.442414|1.417160|1.534573|1.722592|1.763082|1.838262|1.669343|2.060012|0.039243|2.145436|0.062833|2.249788|2.728739|5.347228|3.895753|3.542148|4.096132|5.602289|8.905402|17.752277|8.921136|5.647809|4.974531|27.416930|53.624769|2.206265|2.074624|2.048412|2.155577|2.306766|2.340342|4.132304|2.218190|3.706272|0.044281|0.037567|0.036581|0.053817|0.045967|0.058746|0.059209|0.071291|0.092369|0.107015|0.113728|0.097203|0.215764|0.500000| |1.404331|1.298841|1.301988|1.417008|1.558599|1.548192|1.694017|1.583821|1.947670|0.037529|1.947698|0.054020|2.099820|2.465944|4.373764|3.859443|3.545227|4.056989|5.608487|4.974970|5.644464|8.917170|17.772588|8.913798|54.767522|53.786839|2.063100|2.083431|2.128807|2.158461|2.138568|2.090029|3.731868|2.137295|3.786291|0.038388|0.033845|0.034004|0.046058|0.044589|0.058045|0.054338|0.075736|0.106149|0.094558|0.096675|0.109992|0.107896|0.124175|0.500000| |2.802688|2.656420|2.954580|3.739315|4.204601|3.423129|5.984303|6.084261|5.914941|0.107292|6.930484|0.140607|6.549915|5.090049|7.195125|6.700105|3.744250|3.632340|2.830936|2.491468|2.118184|2.003682|2.158369|2.557694|22.014874|13.603794|8.926275|17.720916|8.946697|5.727611|5.019560|5.629079|6.596626|3.451982|7.414116|0.069222|0.064369|0.074976|0.094542|0.196704|0.230179|0.139268|0.158783|0.095885|0.090383|0.103818|0.111595|0.071285|0.054327|0.055954|0.500000| |2.103447|2.030552|2.229698|2.658205|2.837834|2.442374|3.609743|3.830309|4.167550|0.080828|4.043077|0.096103|3.742068|3.494688|5.409891|4.926845|3.156514|3.394943|2.773822|2.415985|2.091977|2.021432|2.208472|2.598412|23.056501|13.811734|5.577651|8.796042|17.740918|8.933925|5.647278|4.890551|7.766823|4.649709|12.141303|0.053348|0.050712|0.058500|0.067943|0.127626|0.115130|0.086718|0.112000|0.083131|0.075892|0.095667|0.111118|0.067410|0.053350|0.058036|0.214301|0.500000| |2.963946|2.657729|2.778087|3.366275|4.070172|3.683959|5.153359|4.377000|4.730160|0.085036|6.977380|0.230739|4.873240|4.866333|9.196001|5.393497|3.496570|3.820441|3.101567|3.022402|2.517915|2.227517|2.248832|2.591861|19.590833|15.059082|8.795414|5.618767|4.891089|5.641389|8.954785|17.745227|12.228303|4.667039|7.771599|0.075403|0.064701|0.068936|0.109692|0.120377|0.115528|0.114801|0.101813|0.082201|0.092947|0.130623|0.104722|0.094421|0.066885|0.056332|0.123503|0.106502|0.500000| |1.755502|1.659102|1.743386|1.985271|2.160468|1.996892|2.537878|2.486011|2.896231|0.056111|2.944633|0.081163|2.654911|2.818386|4.970839|3.840304|2.821867|3.493869|3.171517|2.964970|2.608699|2.454314|2.559357|2.893501|22.661419|16.770030|3.758977|3.776474|4.649074|6.686719|6.683100|4.649420|16.566020|17.587786|16.563292|0.046013|0.042242|0.045648|0.057541|0.074581|0.072115|0.064596|0.077226|0.071718|0.071648|0.106894|0.107571|0.083737|0.067578|0.065675|0.087761|0.115604|0.116044|0.500000| |1.752608|1.683061|1.791793|2.039010|2.169937|1.976123|2.541534|2.573021|3.025191|0.059453|2.818600|0.077389|2.456987|2.491626|4.383686|3.307789|2.355507|2.747982|2.489764|2.369260|2.123734|2.004064|2.069150|2.294862|18.235376|14.076246|3.569497|3.584375|4.407484|6.308225|6.306574|4.409492|16.595477|17.667565|16.592921|0.045609|0.042909|0.047358|0.055892|0.078478|0.066941|0.060607|0.067208|0.060345|0.060711|0.083524|0.082730|0.067765|0.056072|0.053842|0.083827|0.110719|0.111141|0.297196|0.500000| 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