Version2.2 2021-02-10T00:43:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 27-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(n2c3c(=O)[nH]c(=O)n(c3nc2n1CCNc4ccc(c(c4)Cl)OC)C)C C10049307 RHF 6-31G(d) (6D,7F) Cc1c(n2c3c(=O)[nH]c(=O)n(c3nc2n1CCNc4ccc(c(c4)Cl)OC)C)C C01[X(C19H21Cl1N6O3)] 144 C1 481 COc1ccc(cc1Cl)NCCn1c2nc3c(n2c(c1C)C)c(=O)[nH]c(=O)n3C COc1ccc(cc1Cl)NCCn1c2nc3c(n2c(c1C)C)c(=O)[nH]c(=O)n3C COc1ccc(NCCn2c(C)c(C)n3c2nc4N(C)C(=O)NC(=O)c34)cc1Cl InChIKey=AOLXLRRGRSCHSY-UHFFFAOYSA-N InChI=1S/C19H21ClN6O3/c1-10-11(2)26-15-16(24(3)19(28)23-17(15)27)22-18(26)25(10)8-7-21-12-5-6-14(29-4)13(20)9-12/h5-6,9,21H,7-8H2,1-4H3,(H,23,27,28) InChI=1/C19H21ClN6O3/c1-10-11(2)26-15-16(24(3)19(28)23-17(15)27)22-18(26)25(10)8-7-21-12-5-6-14(29-4)13(20)9-12/h5-6,9,21H,7-8H2,1-4H3,(H,23,27,28)/f/h23H Cc1c(n2c3c(=O)[nH]c(=O)n(c3nc2n1CCNc4ccc(c(c4)Cl)OC)C)C C01[X(C19H21Cl1N6O3)] 144 C01 481 COc1ccc(cc1Cl)NCCn1c2nc3c(n2c(c1C)C)c(=O)[nH]c(=O)n3C CO[C]1[CH][CH][C]([CH][C]1Cl)NCCN1C(=C([N]2[C]1[N][C]1[C]2C(=O)NC(=O)N1C)C)C CO[C]1[CH][CH][C]([CH][C]1Cl)NCCN2[C]3[N][C]4[C](N3C(=C2C)C)C(=O)NC(=O)N4C InChIKey=AOLXLRRGRSCHSY-UHFFFAOYSA-N InChI=1S/C19H21ClN6O3/c1-10-11(2)26-15-16(24(3)19(28)23-17(15)27)22-18(26)25(10)8-7-21-12-5-6-14(29-4)13(20)9-12/h5-6,9,21H,7-8H2,1-4H3,(H,23,27,28) InChI=1/C19H21ClN6O3/c1-10-11(2)26-15-16(24(3)19(28)23-17(15)27)22-18(26)25(10)8-7-21-12-5-6-14(29-4)13(20)9-12/h5-6,9,21H,7-8H2,1-4H3,(H,23,27,28)/f/h23H 2801.8375587573 -1742.5231797 1-A 19242.7488 109 372 481 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.82019 -20.59515 -20.52715 -20.52624 -15.64369 -15.63776 -15.61998 -15.60504 -15.58319 -15.55709 -11.39395 -11.36483 -11.35243 -11.32672 -11.30781 -11.29878 -11.29789 -11.29291 -11.29088 -11.28846 -11.28586 -11.27913 -11.25848 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|2.343938|2.320088|2.050495|2.826897|1.910849|1.685187|2.802350|2.198852|0.041521|1.685281|2.804341|2.587228|2.046145|3.203796|2.367327|3.533478|3.121906|3.897951|7.035098|7.884561|13.789262|36.858105| |2.251010|2.256426|2.025957|2.808082|1.916705|1.701078|2.829872|2.228356|0.042168|1.708284|2.850494|2.608787|2.049467|3.168051|2.326958|3.409639|2.914782|3.705049|6.135658|6.750632|7.896542|13.714370|36.858105| |2.496057|2.547004|2.286316|3.191452|2.169729|1.907056|3.154098|2.486467|0.046753|1.906007|3.153447|2.934099|2.326878|3.622350|2.663595|3.887937|3.299328|4.442106|6.981620|7.909595|6.948768|8.027784|13.720900|36.858105| |3.002094|3.102153|2.711789|3.797510|2.522915|2.162372|3.543991|2.782712|0.051692|2.131650|3.470605|3.347011|2.724395|4.388506|3.269606|4.895682|4.334212|6.555536|10.550213|13.712369|8.006650|6.910706|7.865962|13.769142|36.858105| |2.246475|2.320187|2.149563|3.015532|2.094078|1.876504|3.119403|2.467662|0.046766|1.886290|3.146862|2.853452|2.225921|3.352276|2.445713|3.457757|2.773995|3.555506|5.041483|4.771199|4.252521|4.781110|7.028307|10.957757|7.085688|448.794386| |1.961111|1.963461|1.793211|2.483473|1.717366|1.547745|2.590394|2.042471|0.038964|1.563796|2.634930|2.355729|1.825504|2.764949|2.021200|2.916564|2.423206|2.956933|4.655150|4.573330|5.190117|7.861251|14.159970|8.137012|5.256841|52.788896|73.516695| |1.781947|1.769256|1.619789|2.234763|1.550106|1.406561|2.363868|1.861490|0.035674|1.424006|2.412633|2.131835|1.642865|2.473635|1.808191|2.609355|2.164169|2.552011|4.038558|3.771102|4.520911|6.724191|8.026443|5.246398|3.973581|35.684442|24.215001|36.858105| |2.454844|3.008335|3.182341|5.631745|5.109577|4.398769|6.125833|7.029537|0.118667|7.743845|12.169058|17.784209|7.773569|9.071530|4.612653|4.871429|3.303996|3.116358|3.734138|2.493251|2.182132|1.982975|1.996464|2.230647|2.524159|17.307270|3.207235|1.635939|36.858105| |5.749254|7.332889|12.754132|10.263748|5.664993|5.194126|10.293785|5.124365|0.094417|3.177062|4.736022|4.501992|4.166961|5.446445|5.222883|6.980848|3.739350|3.269319|3.610815|2.314442|2.009421|1.798131|1.788611|1.996032|2.299593|15.378816|2.862122|1.465695|2.713582|36.858105| |17.624335|8.965672|6.972167|6.414156|3.536498|3.064090|5.526236|3.441577|0.064138|2.334460|3.619067|3.455715|3.101845|4.588587|4.398277|7.589801|4.587534|3.969496|4.448926|2.769970|2.410640|2.106028|2.043178|2.251877|2.639568|16.632264|3.214257|1.651751|2.258233|6.471841|0.500000| |17.542657|8.876744|5.845478|6.138980|3.403413|2.855663|4.953033|3.299920|0.060959|2.310653|3.595257|3.514464|3.159174|4.935289|4.712579|9.041245|6.072383|4.658569|5.338088|3.137278|2.741145|2.320321|2.185901|2.375870|2.836047|16.919407|3.386173|1.751379|2.356658|4.737373|0.302492|0.500000| |17.548219|8.869301|5.790980|6.108088|3.388527|2.839758|4.918097|3.286401|0.060695|2.304837|3.587495|3.510142|3.154538|4.942990|4.715515|9.102873|6.225657|5.703175|6.118101|3.666014|3.074718|2.605852|2.505431|2.802276|3.417242|19.992684|3.839370|1.945354|2.357677|4.676255|0.302547|0.301254|0.500000| |6.961328|6.983081|4.785946|6.167233|3.531682|2.822318|4.628467|3.395082|0.061596|2.504043|3.897368|4.019510|3.633651|6.373329|5.805573|12.574483|17.594272|8.806767|9.746437|4.728561|3.889069|3.054889|2.789057|3.064542|3.908884|20.558782|4.146190|2.115004|2.824267|3.589953|0.138900|0.214517|0.196072|0.500000| |4.729605|5.672854|4.481226|6.684317|4.036845|3.105937|4.878894|3.841525|0.068367|2.953751|4.558001|5.011747|4.578341|9.089979|7.254537|12.580650|17.628535|8.884299|9.730563|4.785583|3.866056|3.060892|2.829696|3.147728|4.041503|21.236612|4.204728|2.131982|3.650544|3.326133|0.104409|0.134844|0.128859|0.302887|0.500000| |4.231628|4.986989|4.168026|6.216753|3.889879|3.055503|4.814653|3.812608|0.068176|2.934153|4.555895|4.917273|4.379198|8.098272|6.196763|9.513169|8.950571|17.603629|12.537399|6.966390|4.679049|3.753758|3.722935|4.641115|6.868979|30.897002|5.330642|2.550788|3.588957|3.195203|0.097291|0.107921|0.128232|0.174338|0.217675|0.500000| |5.664337|5.905421|4.485881|5.886352|3.476849|2.817298|4.627949|3.408255|0.062023|2.512680|3.923113|4.001777|3.568072|6.053193|5.289328|9.623958|8.822799|17.456806|12.207468|6.723105|4.652837|3.713984|3.630464|4.419749|6.347174|29.320737|5.217420|2.516864|2.809105|3.478026|0.124682|0.137445|0.197394|0.207883|0.173738|0.301957|0.500000| |4.132692|4.003548|3.180679|4.276697|2.679583|2.239178|3.686397|2.807576|0.051793|2.120397|3.400275|3.364268|2.850610|4.816562|3.838378|6.572704|7.395461|9.316242|25.971278|9.542918|7.468759|4.881416|4.079262|4.365023|5.922287|26.000941|5.642393|2.839563|2.488139|2.599491|0.093972|0.118074|0.130992|0.221299|0.183582|0.181570|0.209820|0.500000| |2.732337|2.667459|2.285238|3.129414|2.071685|1.797427|2.978685|2.321381|0.043526|1.776106|2.926121|2.760938|2.223777|3.576388|2.682197|4.152456|3.930012|4.701544|9.905382|8.919319|17.706015|8.967326|5.639415|4.990585|5.672207|27.527731|7.455860|3.927241|2.107872|1.965938|0.066485|0.077652|0.083965|0.111462|0.108769|0.116349|0.117361|0.219886|0.500000| |2.131342|2.093571|1.863427|2.560298|1.740999|1.549452|2.588531|2.029421|0.038520|1.553862|2.601750|2.366425|1.856851|2.876123|2.121995|3.150729|2.747968|3.274984|5.731122|5.645584|9.000552|17.763066|8.900870|5.677959|4.975563|31.538830|12.529345|7.488580|1.816777|1.651793|0.053680|0.059228|0.065136|0.075916|0.075601|0.087274|0.086986|0.115371|0.218710|0.500000| |3.230799|3.439097|3.030686|4.288215|2.837775|2.406967|3.921357|3.076186|0.056757|2.349252|3.785120|3.711548|3.061716|4.942892|3.701997|5.462503|4.641419|7.310725|9.501568|8.854915|5.659386|4.977706|5.648788|9.026597|17.782405|55.076762|7.608174|3.334018|2.757884|2.540745|0.078831|0.082575|0.102179|0.111784|0.117337|0.237276|0.206323|0.147663|0.124008|0.108007|0.500000| |1.643390|1.635375|1.512175|2.087257|1.458236|1.334295|2.249655|1.772802|0.034129|1.354561|2.306661|2.012084|1.540077|2.293408|1.672798|2.392598|1.952981|2.274788|3.503231|3.168303|3.621745|4.903676|5.892025|4.401063|3.400669|33.203674|17.028391|17.652435|1.542256|1.380196|0.042658|0.044734|0.049574|0.052931|0.053444|0.063648|0.062752|0.068445|0.089286|0.146284|0.082183|0.500000| |1.810384|1.772361|1.612556|2.202155|1.516016|1.375788|2.322812|1.809927|0.034710|1.375903|2.324296|2.055730|1.594573|2.403147|1.776326|2.591920|2.156662|2.526733|4.027803|3.718618|4.581880|6.723706|7.027835|4.747953|3.779186|31.590091|16.437731|17.555441|1.565145|1.463194|0.046678|0.049657|0.055176|0.059387|0.058571|0.068772|0.069887|0.080498|0.113441|0.225612|0.088142|0.300043|0.500000| |1.744107|1.742426|1.595912|2.217053|1.544015|1.398686|2.341268|1.859855|0.035610|1.431752|2.432454|2.150927|1.649342|2.491261|1.804541|2.593099|2.165345|2.523715|4.045171|3.731772|4.595110|6.729407|7.056142|4.772065|3.794060|31.726937|16.440262|17.557315|1.666832|1.438803|0.044751|0.047944|0.052459|0.058703|0.060122|0.070316|0.067813|0.079034|0.113802|0.224445|0.088434|0.299976|0.298742|0.500000| |2.169735|2.598191|2.764849|4.718218|4.269042|3.979375|5.696681|6.716903|0.119180|7.646358|14.639095|12.579313|5.741729|6.637215|3.700877|4.068729|2.784590|2.661731|3.256187|2.216083|1.971933|1.818439|1.839604|2.036308|2.257366|16.028865|2.994483|1.537351|17.711685|2.436900|0.056197|0.058041|0.058044|0.067680|0.084255|0.083779|0.067740|0.060853|0.052979|0.046652|0.067905|0.040542|0.040785|0.043549|0.500000| |2.488521|3.032691|3.137267|5.468247|4.705934|3.968946|5.658854|6.033370|0.103780|6.017378|9.606364|12.409054|6.939349|9.150009|4.639236|4.997756|3.479392|3.424116|4.094816|2.769450|2.390783|2.175529|2.213258|2.509247|2.854079|19.544666|3.535790|1.783440|17.620986|2.647656|0.063111|0.065857|0.067572|0.081249|0.106338|0.113701|0.084941|0.074225|0.063274|0.054830|0.087634|0.046597|0.047057|0.050469|0.299309|0.500000| |2.487847|3.030007|3.134601|5.464171|4.702833|3.968452|5.658564|6.034855|0.103817|6.021559|9.618337|12.408054|6.932546|9.135511|4.635567|4.995370|3.469678|3.169191|3.860135|2.535193|2.237751|2.012632|1.994133|2.200258|2.502228|16.708025|3.187336|1.638125|17.619834|2.646113|0.063031|0.067522|0.065963|0.082772|0.110557|0.099438|0.077892|0.072049|0.060836|0.051456|0.074659|0.042693|0.043684|0.046658|0.299298|0.300818|0.500000| |6.422143|6.855848|8.949578|7.599840|4.331783|4.012447|7.857304|4.222472|0.079359|2.695005|4.115795|3.825212|3.436748|4.651488|4.372586|6.308926|3.558271|3.145609|3.533960|2.274374|1.991535|1.784138|1.767422|1.958439|2.245276|15.022265|2.832396|1.456085|2.383634|17.612072|0.231835|0.144506|0.142498|0.098512|0.086707|0.083284|0.094863|0.071840|0.054348|0.045689|0.068201|0.038079|0.040647|0.039563|0.059946|0.065192|0.065138|0.500000| |4.693159|5.792580|8.927533|9.146244|5.633498|5.550967|11.635613|5.414344|0.100994|3.276286|4.890870|4.527633|4.096151|5.171315|4.724327|6.064603|3.364204|3.082838|3.416936|2.236947|1.939656|1.755838|1.769193|1.988338|2.269948|15.620091|2.849420|1.452937|2.704689|17.589813|0.143885|0.107990|0.114149|0.088139|0.083846|0.085696|0.091936|0.067473|0.052194|0.044729|0.070390|0.038188|0.040136|0.039480|0.068117|0.073831|0.071700|0.300691|0.500000| |4.714859|5.803529|8.925997|9.129000|5.612113|5.523415|11.563628|5.394740|0.100639|3.267421|4.879468|4.517336|4.086807|5.165289|4.723020|6.074179|3.361605|2.898732|3.282466|2.111293|1.857838|1.668998|1.653333|1.826334|2.083863|14.073541|2.660675|1.372649|2.700168|17.587835|0.143980|0.116331|0.107384|0.090289|0.085948|0.079194|0.083408|0.065944|0.050868|0.042893|0.063226|0.035988|0.038029|0.037612|0.067994|0.071626|0.073701|0.300715|0.303710|0.500000| 1740.648773 -9697.536650 3611.143290 -198.616407 -4544.360994 2801.837760 -1742.523233 2.001077 4091A00000000009 44614D6594C0488A 43E4517E556EB7D3 41B51619D0000000 3C032F42D0000000 4359DA339C360FDE