Version2.0 2020-07-30T13:38:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)-c3ccccc3C2COC(=O)N4Cc5c(nc(nc5Cl)Cl)C4 C35269842 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)-c3ccccc3C2COC(=O)N4Cc5c(nc(nc5Cl)Cl)C4 C01[X(C21H15Cl2N3O2)] 123 C1 458 Clc1nc2CN(Cc2c(n1)Cl)C(=O)OCC1c2ccccc2-c2c1cccc2 Clc1nc2CN(Cc2c(n1)Cl)C(=O)OCC1c2ccccc2-c2c1cccc2 Clc1nc(Cl)c2CN(Cc2n1)C(=O)OCC3c4ccccc4c5ccccc35 InChIKey=KDHGOSCKKDVTGX-UHFFFAOYSA-N InChI=1S/C21H15Cl2N3O2/c22-19-16-9-26(10-18(16)24-20(23)25-19)21(27)28-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,17H,9-11H2 InChI=1/C21H15Cl2N3O2/c22-19-16-9-26(10-18(16)24-20(23)25-19)21(27)28-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,17H,9-11H2 c1ccc2c(c1)-c3ccccc3C2COC(=O)N4Cc5c(nc(nc5Cl)Cl)C4 C01[X(C21H15Cl2N3O2)] 123 C01 458 Clc1nc2CN(Cc2c(n1)Cl)C(=O)OCC1c2ccccc2-c2c1cccc2 Cl[C]1[N][C]2[C]([C]([N]1)[Cl])CN(C2)C(=O)OC[C@@H]1[C]2[CH][CH][CH][CH][C]2[C]2[C]1[CH][CH][CH][CH]2 Cl[C]1[N][C](Cl)[C]2CN(C[C]2[N]1)C(=O)OCC3[C]4[CH][CH][CH][CH][C]4[C]5[CH][CH][CH][CH][C]35 InChIKey=KDHGOSCKKDVTGX-UHFFFAOYSA-N InChI=1S/C21H15Cl2N3O2/c22-19-16-9-26(10-18(16)24-20(23)25-19)21(27)28-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,17H,9-11H2 InChI=1/C21H15Cl2N3O2/c22-19-16-9-26(10-18(16)24-20(23)25-19)21(27)28-11-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,17H,9-11H2 2648.8764441665 -2036.0590759 1-A 18434.3293 106 352 458 |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|A|A|A|A|A|A|A|A| -104.85821 -104.84247 -20.61941 -20.53981 -15.61177 -15.61145 -15.60927 -11.41050 -11.40210 -11.38842 -11.33383 -11.30315 -11.30041 -11.29843 -11.28295 -11.25383 -11.24371 -11.24265 -11.24203 -11.24073 -11.24055 -11.23907 -11.23800 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|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|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|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| 0.07358 0.09628 0.09830 0.12327 0.15149 0.18149 0.19230 0.21268 0.21832 0.22305 0.23587 0.24157 0.25597 0.26281 0.27265 0.28006 0.28396 0.29144 0.30183 0.30977 0.31533 0.31878 0.32321 0.33878 0.34103 0.34974 0.35784 0.36454 0.37713 0.39055 0.40177 0.40494 0.40821 0.41987 0.42604 0.43166 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609.24 641.53 663.41 688.71 704.07 710.94 769.32 798.93 867.86 894.96 906.09 920.05 959.48 980.11 981.33 1026.40 1027.19 1134.74 1156.56 1181.91 1196.24 1217.19 1238.62 1245.75 1253.56 1258.75 1267.46 1331.54 1393.31 1404.86 1421.45 1429.72 1502.52 1534.86 1540.01 1572.14 1580.92 1595.62 1604.49 1606.91 1611.16 1621.45 1638.64 1665.10 1705.30 1725.48 1732.13 1734.05 1763.48 1784.61 1833.01 1850.68 1856.80 1871.84 1884.69 1893.45 1903.63 1907.56 1948.46 1971.16 1989.73 2001.48 2020.29 2072.80 2079.86 2105.53 2132.51 2177.20 2195.30 2227.99 2262.70 2309.30 2321.15 2330.59 2376.37 2382.25 2384.26 2392.95 2405.12 2545.65 2554.47 2569.16 2606.84 2606.94 2610.26 2824.06 4623.52 4660.66 4665.35 4715.29 4718.25 4722.75 4796.51 4825.15 4829.12 4836.79 4846.46 4855.63 4867.58 4873.98 4890.40 0.347363 0.368473 0.369417 0.292831 -2035.711713 -2035.690603 -2035.689659 -2035.766245 2.568707D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE c1ccc2c(c1)-c3ccccc3C2COC(=O)N4Cc5c(nc(nc5Cl)Cl)C4 C35269842 RHF 6-31G(d) (6D,10F) C1 411.054132 |X|Y|Z| 49.961238 25.855673 123.570578 54.246040 25 6 7 8 21 3 1 |36.858105| |13.729902|36.858105| |7.899035|13.715510|36.858105| |6.884655|7.976382|13.788620|36.858105| |7.985864|6.905670|7.913893|13.652732|36.858105| |13.741757|7.909750|6.807167|7.881934|13.756843|36.858105| |4.999951|4.521740|5.230074|8.173955|12.928261|7.335317|36.858105| |4.099555|3.575687|3.851362|5.166218|7.326246|5.805235|13.757194|36.858105| |3.177983|2.899436|3.166885|4.079317|4.997310|4.099582|7.984684|13.737452|36.858105| |2.899023|2.768372|3.140367|4.065495|4.519629|3.575416|6.898485|7.903792|13.729262|36.858105| |3.167466|3.141320|3.760650|5.116257|5.231841|3.853076|7.908558|6.806820|7.903514|13.714833|36.858105| |4.081012|4.066782|5.114262|8.067839|8.184889|5.171988|13.666197|7.892770|6.895039|7.980099|13.791885|36.858105| |4.457773|4.944681|7.257983|12.521864|7.948015|5.130956|7.944903|5.131750|4.461423|4.949150|7.271827|12.524082|36.858105| |3.693046|4.169316|5.779164|7.433564|5.421176|4.021500|5.458359|4.058042|3.747721|4.260561|5.961602|7.592718|12.491081|36.858105| |3.499410|4.214411|5.941526|6.230145|4.415342|3.546615|4.106012|3.206574|2.962012|3.271976|4.239479|5.089566|7.960329|13.353300|73.516695| |2.923841|3.432452|4.395300|4.433866|3.466266|2.929020|3.302314|2.718826|2.573239|2.840383|3.523860|3.939392|5.249456|8.140053|25.529915|36.858105| |2.656879|3.000751|3.681381|3.857006|3.192055|2.715507|3.154369|2.665857|2.575033|2.868530|3.502787|3.752725|4.595507|7.183690|15.174901|15.933373|73.516695| |2.701908|3.226472|3.987010|3.755714|2.986610|2.621697|2.786786|2.341363|2.212568|2.402153|2.889426|3.201241|4.142565|5.393776|15.271960|14.113422|15.081659|53.358707| |2.279984|2.643811|3.093480|2.942011|2.460110|2.213945|2.334145|2.021958|1.937808|2.094642|2.447190|2.627112|3.188589|3.994981|9.448916|7.837872|12.319511|17.737492|36.858105| |2.159076|2.522353|2.883183|2.661620|2.242278|2.058441|2.100663|1.833324|1.749565|1.870094|2.156111|2.321296|2.797069|3.275634|7.573610|5.318405|8.137898|11.345821|12.695865|36.858105| |2.376558|2.849218|3.296245|2.947132|2.430302|2.232131|2.234366|1.926107|1.817756|1.933969|2.246242|2.463356|3.045162|3.444133|8.243548|5.277006|7.507262|11.328780|8.002381|13.821721|36.858105| |2.237682|2.668913|2.989723|2.643256|2.220936|2.078309|2.033635|1.772412|1.671025|1.761548|2.017084|2.204805|2.670617|2.886106|6.539684|3.924876|5.830983|7.264944|5.223989|7.992096|14.476701|53.358707| |1.958389|2.281382|2.497657|2.249554|1.936848|1.829808|1.794589|1.588511|1.509473|1.587789|1.793489|1.931638|2.277216|2.465485|5.374584|3.288570|5.122965|5.825560|4.630010|7.233321|8.634175|19.768381|36.858105| |1.819844|2.089269|2.283544|2.094823|1.822166|1.718146|1.707853|1.522703|1.457457|1.537747|1.729107|1.842237|2.144078|2.367757|5.092685|3.230559|5.200098|5.683003|5.004035|8.097398|7.168349|11.011874|14.516673|53.358707| |1.895681|2.176761|2.416679|2.240937|1.935937|1.805172|1.824512|1.619194|1.553773|1.650497|1.869487|1.988271|2.327948|2.651354|5.791498|3.868825|6.280997|7.095756|7.203946|13.842264|8.204066|9.579459|8.524876|19.758439|36.858105| |1.685522|1.892304|2.075101|1.966928|1.736102|1.624301|1.661361|1.496198|1.450406|1.541477|1.723889|1.803600|2.056189|2.356787|4.925793|3.316514|5.764892|5.545542|5.745221|7.053009|4.835065|5.852098|4.991729|9.968471|11.044106|448.794386| |1.787734|2.055167|2.191955|1.975387|1.733605|1.662856|1.606799|1.438888|1.367975|1.427052|1.590403|1.705654|1.972475|2.073417|4.360017|2.573815|4.088793|4.263921|3.263281|4.370464|5.021301|10.011127|11.041674|10.030316|5.005889|29.594716|448.794386| |2.827074|3.490778|4.312798|3.813310|2.987275|2.666791|2.709533|2.268933|2.117826|2.268107|2.707063|3.050553|4.002800|4.635677|12.614240|7.644779|9.425310|17.805676|7.732703|8.031187|12.697055|10.389034|5.236216|6.246894|5.235798|30.168297|30.069774|36.858105| |17.715007|8.920219|5.632555|4.957919|5.665852|8.922727|4.040224|3.542548|2.819286|2.553606|2.720523|3.353795|3.562298|3.069373|5.250252|2.549111|4.168869|3.264824|2.070278|1.984074|2.171198|2.821889|1.837586|2.328851|1.767912|12.705298|13.653786|2.514790|0.500000| |8.921368|17.714416|8.914894|5.663936|4.968746|5.638114|3.603365|2.977815|2.491675|2.399479|2.691271|3.339742|4.011345|3.575111|6.727166|3.207970|4.973393|4.272661|2.615503|2.559282|2.924831|3.807872|2.391426|2.950601|2.229837|15.429661|17.473393|3.491947|0.215706|0.500000| |5.630408|8.900393|17.742810|8.903889|5.627556|4.919746|4.262923|3.270430|2.808333|2.863109|3.457119|4.464471|6.555256|5.836812|12.475678|5.091981|7.150968|6.575312|3.580794|3.380373|4.020124|4.891229|2.902694|3.551016|2.765142|18.533750|20.031070|5.591960|0.124039|0.214966|0.500000| |8.902927|5.631882|4.917430|5.609695|8.875353|17.713129|6.560314|6.115279|4.238613|3.514584|3.587672|4.534218|4.194229|3.416016|5.342027|2.555862|4.298619|3.132345|1.984625|1.850411|1.984201|2.531999|1.659007|2.134119|1.642683|12.006119|12.212761|2.321687|0.215008|0.124067|0.106955|0.500000| |4.236325|3.513293|3.584693|4.526792|6.546452|6.109063|8.874432|17.714144|8.902817|5.630006|4.917327|5.614117|4.192949|3.432838|5.030160|2.439696|4.248044|2.913722|1.869259|1.712460|1.799626|2.274747|1.505866|1.963811|1.525174|11.342443|11.041675|2.093333|0.104947|0.081989|0.084150|0.202919|0.500000| |2.819166|2.553837|2.720009|3.352385|4.038032|3.542184|5.665936|8.923419|17.715433|8.922904|5.634868|4.963328|3.564610|3.108294|4.520356|2.258533|4.045063|2.684231|1.754509|1.595292|1.649220|2.078484|1.391082|1.834235|1.431080|10.805250|10.195406|1.892245|0.071276|0.062033|0.067747|0.104982|0.215089|0.500000| |2.491420|2.399565|2.690741|3.339287|3.602205|2.977659|4.965298|5.635191|8.918503|17.717967|8.913284|5.665245|4.014930|3.651194|5.169236|2.597966|4.728092|3.025866|1.972708|1.765444|1.810015|2.251770|1.504066|1.993995|1.571499|11.893687|10.891193|2.090897|0.062029|0.058852|0.069534|0.082013|0.124039|0.215693|0.500000| |2.806976|2.861965|3.454524|4.462627|4.260668|3.269444|5.618575|4.916418|5.631345|8.904315|17.701552|8.880786|6.557702|6.047806|7.837187|3.743502|6.690638|4.148451|2.589210|2.261557|2.338758|2.838092|1.856187|2.446716|1.954910|14.503919|13.128407|2.814789|0.067720|0.069505|0.091701|0.084159|0.106899|0.124081|0.215206|0.500000| |3.957397|4.479315|6.407443|8.820779|6.099608|4.360545|6.097606|4.360785|3.959497|4.481138|6.413240|8.821022|17.522840|8.939902|13.247578|4.999154|7.551460|5.652433|3.179576|2.853580|3.173313|3.826328|2.373108|3.004978|2.375097|16.626122|16.558252|4.199453|0.090099|0.104788|0.175422|0.101443|0.101412|0.090136|0.104828|0.175347|0.500000| |3.098939|3.392665|4.404260|5.467173|4.433864|3.402281|4.837218|3.829466|3.758849|4.536458|6.542554|6.998014|8.817543|17.643167|16.571514|7.374888|13.124026|6.767667|3.880778|3.145231|3.220909|3.686297|2.352511|3.115824|2.576971|18.743045|15.923069|4.159840|0.073461|0.082816|0.124368|0.083219|0.089189|0.087121|0.111173|0.208143|0.210578|0.500000| |3.819313|4.204423|5.520926|6.916008|5.500956|4.187136|5.454412|4.144298|3.763159|4.119737|5.381940|6.771108|8.797237|17.639418|16.480535|7.231129|12.749746|6.687366|3.829175|3.110837|3.193398|3.661199|2.335074|3.089002|2.550902|18.547172|15.829041|4.133532|0.088531|0.099917|0.148090|0.099476|0.098858|0.087413|0.098025|0.144069|0.174166|0.301993|0.500000| |2.098139|2.386804|2.784810|2.728467|2.316350|2.070980|2.250101|1.969760|1.917954|2.099748|2.449122|2.563411|3.041407|3.821011|8.566761|6.956735|12.280517|12.285682|17.589720|8.801249|6.095190|5.985998|4.057353|6.096190|6.261144|45.578748|23.903784|5.957397|0.053034|0.064916|0.087539|0.052045|0.050343|0.048380|0.055554|0.073275|0.084959|0.108265|0.100635|0.500000| |2.269101|2.607194|2.991050|2.842117|2.415910|2.198506|2.285104|1.993558|1.904460|2.038592|2.352896|2.530658|3.015311|3.791727|8.517668|6.892111|12.095673|12.277893|17.586171|8.803067|6.102329|5.991064|4.058795|6.095294|6.257456|45.506193|23.910678|5.970835|0.057587|0.071858|0.094183|0.054998|0.051521|0.048096|0.053309|0.068299|0.081319|0.101227|0.105906|0.302348|0.500000| |3.243405|4.187458|5.201260|4.259773|3.273271|2.966008|2.858386|2.368456|2.167114|2.280094|2.705837|3.136280|4.172456|4.643970|12.270368|6.638152|8.472569|12.229857|5.965919|6.143922|8.891615|9.121582|4.715586|5.537427|4.443280|26.639080|28.701766|17.581342|0.079626|0.119022|0.201356|0.070634|0.061195|0.053690|0.057764|0.076297|0.118706|0.110357|0.118195|0.130114|0.144617|0.500000| |2.802814|3.433230|4.319477|3.919804|3.046723|2.680161|2.797837|2.333440|2.190775|2.370745|2.861487|3.208431|4.261056|4.711765|12.481776|6.698695|8.525193|12.228581|5.943060|6.121630|8.871422|9.118604|4.710148|5.526743|4.430989|26.572011|28.693326|17.584064|0.068887|0.093887|0.154635|0.064822|0.059355|0.054166|0.060741|0.083609|0.131798|0.119909|0.111161|0.143621|0.130005|0.301464|0.500000| 2034.383188 -10093.772592 3580.644695 -206.191063 -4684.935774 2648.876635 -2036.059139 2.000824 40D5840000000010 4462AD96C8A2CA7E 43E68DFE88035EC8 42018C673E000000 B800E0C4E442B7C1 43F750E0486C7132