Version2.1 2020-08-16T08:01:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCNC(=O)c1ccc(c(c1)C)NC(=O)C(=O)NCCCn2ccccc2=O C57950246 RHF 6-31G(d) (6D,7F) CCNC(=O)c1ccc(c(c1)C)NC(=O)C(=O)NCCCn2ccccc2=O C01[X(C20H24N4O4)] 150 C1 468 CCNC(=O)c1ccc(c(c1)C)NC(=O)C(=O)NCCCn1ccccc1=O CCNC(=O)c1ccc(c(c1)C)NC(=O)C(=O)NCCCn1ccccc1=O CCNC(=O)c1ccc(NC(=O)C(=O)NCCCN2C=CC=CC2=O)c(C)c1 InChIKey=OTDURXQQAKAEQR-UHFFFAOYSA-N InChI=1S/C20H24N4O4/c1-3-21-18(26)15-8-9-16(14(2)13-15)23-20(28)19(27)22-10-6-12-24-11-5-4-7-17(24)25/h4-5,7-9,11,13H,3,6,10,12H2,1-2H3,(H,21,26)(H,22,27)(H,23,28) InChI=1/C20H24N4O4/c1-3-21-18(26)15-8-9-16(14(2)13-15)23-20(28)19(27)22-10-6-12-24-11-5-4-7-17(24)25/h4-5,7-9,11,13H,3,6,10,12H2,1-2H3,(H,21,26)(H,22,27)(H,23,28)/f/h21-23H CCNC(=O)c1ccc(c(c1)C)NC(=O)C(=O)NCCCn2ccccc2=O C01[X(C20H24N4O4)] 150 C01 468 CCNC(=O)c1ccc(c(c1)C)NC(=O)C(=O)NCCCn1ccccc1=O CCNC(=O)[C]1[CH][CH][C]([C]([CH]1)C)NC(=O)[C]([NH]CCCN1C=[CH][CH]=[CH][C]1=O)=O CCNC(=O)[C]1[CH][CH][C](NC(=O)C(=O)NCCCN2C=CC=CC2=O)[C](C)[CH]1 InChIKey=OTDURXQQAKAEQR-UHFFFAOYSA-N InChI=1S/C20H24N4O4/c1-3-21-18(26)15-8-9-16(14(2)13-15)23-20(28)19(27)22-10-6-12-24-11-5-4-7-17(24)25/h4-5,7-9,11,13H,3,6,10,12H2,1-2H3,(H,21,26)(H,22,27)(H,23,28) InChI=1/C20H24N4O4/c1-3-21-18(26)15-8-9-16(14(2)13-15)23-20(28)19(27)22-10-6-12-24-11-5-4-7-17(24)25/h4-5,7-9,11,13H,3,6,10,12H2,1-2H3,(H,21,26)(H,22,27)(H,23,28)/f/h21-23H 2341.9722313912 -1288.6701645 1-A 25317.0836 102 366 468 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.56363 -20.55558 -20.51808 -20.51474 -15.62633 -15.61950 -15.60616 -15.57847 -11.37990 -11.37309 -11.34788 -11.34386 -11.30163 -11.29770 -11.27996 -11.27850 -11.26500 -11.25801 -11.25034 -11.24664 -11.23998 -11.23871 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|2.036355|2.188440|3.574692|2.861606|4.552064|3.686782|4.349321|6.350744|7.668362|5.157478|3.916027|4.574336|19.324792|36.858105| |2.111006|2.225494|3.640305|2.829182|4.428802|3.588633|4.469864|6.509879|6.396382|4.379716|3.582950|3.731699|11.337661|15.880997|73.516695| |1.752787|1.873611|2.973600|2.369237|3.877192|2.912557|3.244306|4.229213|5.058860|4.027923|3.156537|4.010959|10.877994|12.359423|14.199954|36.858105| |1.676648|1.810085|2.849837|2.301731|3.833186|2.804221|2.998926|3.768193|4.719348|4.070559|3.146847|4.413815|9.769437|7.961690|9.806143|15.811091|73.516695| |1.637459|1.721851|2.697077|2.104253|3.446526|2.518550|2.829763|3.561736|3.924416|3.202976|2.644920|3.139887|7.301239|7.948040|12.652951|14.344059|14.989022|53.358707| |1.456931|1.526177|2.350362|1.826532|3.035214|2.132534|2.335764|2.813122|3.082188|2.658515|2.248101|2.693850|5.382104|5.030908|8.215612|7.809947|11.948590|17.877755|36.858105| |1.396429|1.459317|2.230969|1.722932|2.869275|1.990076|2.155605|2.547487|2.780047|2.452058|2.098907|2.508918|4.704267|4.175435|6.903257|5.841646|9.757554|10.456431|12.466273|36.858105| |1.256647|1.309401|1.977033|1.522866|2.562860|1.728691|1.845617|2.126868|2.302845|2.089239|1.822090|2.164915|3.757388|3.173382|5.310116|4.137642|7.355216|6.784846|7.551252|12.475498|36.858105| |1.202040|1.249030|1.872833|1.434673|2.419824|1.612430|1.708927|1.940306|2.085619|1.918828|1.694960|1.990046|3.319677|2.732932|4.621990|3.368302|6.038210|5.226443|4.975123|7.671404|13.033859|53.358707| |1.172786|1.224768|1.829798|1.407891|2.389985|1.575594|1.647739|1.854874|2.015329|1.889711|1.672089|1.994468|3.180637|2.539618|4.223744|3.089594|5.763631|4.526492|4.074557|5.709159|7.775490|18.978563|36.858105| |1.121031|1.167273|1.732065|1.325889|2.256199|1.469512|1.528605|1.698781|1.829356|1.732249|1.552731|1.822103|2.827091|2.224888|3.742581|2.605859|4.821516|3.755577|3.212256|4.223013|5.150019|10.924785|14.214477|36.858105| |1.096123|1.132837|1.675412|1.271455|2.156200|1.401856|1.467130|1.622356|1.719439|1.617867|1.464027|1.674236|2.627655|2.085576|3.582017|2.388805|4.298360|3.502551|2.949590|3.822606|4.528947|9.446830|8.023188|13.292369|36.858105| |1.119110|1.151155|1.706875|1.289984|2.176347|1.426186|1.508029|1.676213|1.759999|1.634187|1.477880|1.669912|2.699833|2.184016|3.806841|2.504304|4.398639|3.785482|3.228865|4.253072|5.091238|10.815427|6.947864|7.898125|14.196324|36.858105| |1.175618|1.211553|1.809213|1.372369|2.307171|1.531781|1.632997|1.839924|1.939284|1.776703|1.589357|1.811631|3.031356|2.507783|4.366101|2.964822|5.142519|4.658252|4.198415|5.939862|7.822639|18.687241|7.890666|6.724032|7.806372|13.098039|36.858105| |1.193415|1.223473|1.829411|1.381097|2.311941|1.542523|1.660828|1.876366|1.952517|1.768049|1.585831|1.778054|3.047380|2.566915|4.567664|3.003750|5.053692|4.890460|4.403139|5.882177|7.087378|11.494335|5.434254|4.715817|5.359618|8.080763|15.775515|73.516695| |17.524688|8.779373|9.515758|4.688420|7.136683|3.814531|3.781495|3.029058|2.604734|2.606883|3.050283|2.200332|3.012768|2.079555|3.861784|1.785524|3.020819|2.278869|1.486918|1.434163|1.286510|1.681302|1.203680|1.153126|1.131378|1.156711|1.212761|2.190206|0.500000| |17.561056|8.811122|9.578043|4.843094|7.504227|3.864513|3.858597|3.053773|2.601887|2.595819|3.048682|2.182396|3.001996|2.073349|3.859282|1.777033|3.002038|2.270392|1.480169|1.407885|1.266214|1.640533|1.170310|1.114995|1.091368|1.118661|1.179982|2.138967|0.300742|0.500000| |17.564522|8.847411|7.667047|4.178203|6.973309|3.279333|3.118917|2.555042|2.267930|2.321436|2.725318|2.009168|2.656507|1.827098|3.350499|1.596173|2.730118|2.039461|1.345909|1.294981|1.173919|1.534128|1.102637|1.057911|1.035704|1.055246|1.103978|1.989481|0.302116|0.300881|0.500000| |8.834953|17.530045|12.361426|6.732334|11.515444|4.564968|3.884031|3.058851|2.778683|2.991155|3.751258|2.550575|3.147557|2.089823|3.741913|1.808805|3.131760|2.259070|1.480074|1.427708|1.284778|1.677981|1.215475|1.163417|1.128209|1.141379|1.195220|2.135957|0.209795|0.172940|0.213492|0.500000| |8.843102|17.638187|12.602308|7.247102|13.259373|4.673721|3.989129|3.098027|2.785337|2.983734|3.760305|2.528436|3.145215|2.090107|3.752333|1.804832|3.118412|2.256726|1.476863|1.405048|1.267203|1.640806|1.183444|1.126414|1.090618|1.106995|1.166232|2.092822|0.172781|0.211610|0.211964|0.303862|0.500000| |7.347872|9.070483|26.080044|9.429848|10.956280|7.456515|7.263787|4.862956|3.924954|3.937048|4.954234|3.058483|4.194690|2.782843|5.127202|2.284794|3.844754|2.833593|1.800798|1.714938|1.509546|1.948811|1.393129|1.318877|1.280568|1.309312|1.388898|2.503747|0.212845|0.188000|0.145751|0.201156|0.181334|0.500000| |4.314492|4.741777|9.751795|6.835292|8.613614|8.885595|17.726194|9.000472|5.666956|4.935080|5.654730|3.545703|5.686034|3.788295|7.249561|2.902982|4.723943|3.561376|2.182836|2.021367|1.743555|2.206752|1.555588|1.450097|1.403725|1.449708|1.565244|2.848380|0.121411|0.127192|0.096345|0.112410|0.117656|0.241156|0.500000| |2.797269|2.994390|5.251337|4.076553|5.958777|5.644872|8.936918|17.826054|8.925978|5.619570|4.976413|4.072152|9.654003|6.995130|15.099485|4.472388|6.724381|5.326398|3.015283|2.698895|2.227928|2.748575|1.902471|1.736104|1.670989|1.745702|1.931390|3.544320|0.079871|0.080751|0.067043|0.076426|0.077529|0.119295|0.217760|0.500000| |3.027687|3.866361|6.613704|7.262764|13.577365|8.986940|5.687116|4.970536|5.655439|8.949576|17.748432|7.059145|5.727479|3.286965|5.346504|2.779429|5.033492|3.210759|2.051326|1.933436|1.703284|2.172154|1.588381|1.483952|1.396073|1.399999|1.494901|2.637787|0.080951|0.080725|0.074750|0.106459|0.106154|0.122770|0.124554|0.107969|0.500000| |2.086952|2.391896|3.855137|3.368358|5.746665|4.280622|3.953902|4.544607|6.613317|8.788276|5.887488|17.526300|9.101218|4.705561|6.697881|4.295218|8.677804|4.515629|2.862401|2.729283|2.334510|2.941629|2.187024|1.995679|1.818629|1.802072|1.951783|3.372842|0.058210|0.056683|0.052707|0.066300|0.064223|0.079042|0.090047|0.107031|0.152936|0.500000| |2.228607|2.636961|4.225507|3.900529|7.063162|4.790555|3.992229|4.172720|5.553653|8.887604|7.363371|17.606558|6.631641|3.636961|5.510382|3.274862|6.367436|3.632181|2.349294|2.217040|1.952269|2.472510|1.835550|1.695929|1.561622|1.548574|1.662354|2.892391|0.060833|0.060275|0.056476|0.073279|0.072433|0.083169|0.090786|0.095947|0.227830|0.302683|0.500000| |2.052414|2.354543|3.789484|3.370106|5.869746|4.280482|3.955816|4.547366|6.606552|8.788560|5.897290|17.524941|9.081261|4.674679|6.646759|4.275104|8.652688|4.498474|2.853114|2.593411|2.249319|2.771255|2.034506|1.839583|1.680853|1.679671|1.837538|3.211130|0.056193|0.056707|0.051904|0.063897|0.064782|0.076057|0.090247|0.107178|0.153562|0.301417|0.302900|0.500000| |2.023547|2.245925|3.662703|3.081941|5.053019|4.036955|4.266562|5.733650|9.214762|7.493675|4.864376|7.923325|26.014588|9.716676|10.940430|8.099240|15.836921|7.076131|4.031335|3.553875|2.867703|3.439054|2.459440|2.171543|1.986349|2.017975|2.263789|3.988761|0.056674|0.056372|0.050728|0.060449|0.060249|0.076894|0.097998|0.144173|0.114796|0.234230|0.152068|0.235931|0.500000| |1.694121|1.764783|2.771455|2.135150|3.462173|2.551833|2.936162|3.713482|3.889169|3.106273|2.613974|2.938734|6.905630|7.807928|15.121444|9.586339|10.897798|26.025900|8.921567|6.272464|4.337688|4.748837|2.998816|2.550779|2.439963|2.674014|3.257698|6.261447|0.048320|0.048188|0.042921|0.046997|0.047007|0.059946|0.076640|0.118200|0.064268|0.085023|0.069957|0.084539|0.128758|0.500000| |1.420198|1.497486|2.300207|1.804584|3.027146|2.102737|2.267020|2.708539|3.031945|2.674485|2.249257|2.783997|5.304017|4.685908|7.324520|7.366855|13.191647|12.606912|17.605588|8.816659|6.918171|6.277113|3.995392|3.130202|2.797920|2.975271|3.757244|6.753201|0.040021|0.040044|0.036535|0.040389|0.040500|0.048526|0.058421|0.078941|0.057484|0.081892|0.067536|0.083787|0.114772|0.181433|0.500000| |1.406664|1.461512|2.237892|1.724255|2.866153|1.991621|2.192386|2.605074|2.773676|2.399144|2.068686|2.395701|4.665050|4.313366|7.492047|5.857291|8.921055|12.614304|17.582662|8.825327|6.855353|6.291259|3.687700|2.975168|2.812133|3.151869|4.133239|8.163969|0.039851|0.039894|0.036179|0.039233|0.039364|0.047633|0.057728|0.078504|0.052572|0.069530|0.058779|0.070366|0.094921|0.225775|0.302501|0.500000| |1.415896|1.468502|2.243599|1.714632|2.836644|1.973791|2.160695|2.545860|2.710880|2.367599|2.051038|2.369519|4.489918|4.041336|7.025084|5.192140|8.192430|9.454764|8.857642|17.583283|8.900145|9.614352|5.122152|4.052826|3.906817|4.567085|6.478289|12.381628|0.040629|0.039672|0.036440|0.039886|0.039076|0.048262|0.056849|0.076038|0.052280|0.071306|0.058421|0.066991|0.091450|0.178850|0.173498|0.213077|0.500000| |1.436656|1.512680|2.319594|1.804118|3.008459|2.095951|2.248368|2.664798|2.978276|2.652482|2.242322|2.764310|5.108864|4.400347|6.965338|6.259485|11.285530|9.584614|8.883080|17.547305|8.851216|9.428605|5.993158|4.443975|3.849092|4.051950|5.217932|8.567462|0.041018|0.040008|0.036971|0.041313|0.040377|0.049492|0.057898|0.077100|0.057464|0.085598|0.067436|0.078788|0.110022|0.156030|0.211213|0.173774|0.301754|0.500000| |1.231699|1.290152|1.945070|1.508708|2.556087|1.710817|1.808049|2.076140|2.277882|2.095374|1.821458|2.211068|3.722614|3.069899|5.023364|4.048080|7.600126|6.285108|6.831533|8.816778|17.581877|12.544860|7.525298|4.939565|4.093689|4.291778|5.799555|9.190710|0.034870|0.034449|0.032013|0.035199|0.034834|0.041001|0.047191|0.059697|0.047586|0.066204|0.055541|0.064585|0.080535|0.108906|0.205092|0.167397|0.173881|0.212986|0.500000| |1.220115|1.264167|1.902653|1.457876|2.452676|1.645932|1.765739|2.024184|2.157826|1.951105|1.718125|1.997750|3.474556|2.953617|5.068075|3.734828|6.443238|6.303545|6.929600|8.833253|17.651881|12.583111|5.879082|4.352314|4.097243|4.825697|7.487164|14.175714|0.034666|0.034288|0.031704|0.034341|0.034043|0.040352|0.046725|0.059387|0.044602|0.058996|0.050276|0.057783|0.072600|0.116742|0.172951|0.206257|0.211709|0.173579|0.302227|0.500000| |1.188985|1.249210|1.870140|1.449959|2.470883|1.628492|1.692337|1.910306|2.105821|1.989706|1.746515|2.135236|3.353306|2.644831|4.310173|3.280944|6.353735|4.679501|4.230964|5.664835|7.405534|12.551858|17.755699|9.000018|5.645190|4.996012|5.696708|7.838309|0.033778|0.032942|0.031034|0.034445|0.033624|0.039388|0.044072|0.053988|0.046210|0.065359|0.054498|0.061030|0.073304|0.084085|0.121122|0.103369|0.131947|0.174641|0.237097|0.151809|0.500000| |1.095412|1.143954|1.691622|1.298043|2.219865|1.432279|1.476776|1.629794|1.762604|1.690307|1.520841|1.794950|2.701175|2.089320|3.492456|2.419656|4.545003|3.405905|2.849542|3.586337|4.186769|7.756521|9.071141|17.770679|8.682782|5.628833|4.878400|6.626114|0.031256|0.030177|0.028782|0.031784|0.030707|0.035661|0.038836|0.045880|0.040649|0.054754|0.046770|0.050239|0.058028|0.064206|0.078619|0.073040|0.094632|0.107271|0.116932|0.099908|0.215217|0.500000| |1.054698|1.087872|1.600527|1.210868|2.058268|1.325751|1.381487|1.514071|1.597049|1.513421|1.381084|1.564140|2.410158|1.893367|3.265391|2.128505|3.830822|3.082004|2.535682|3.162784|3.606748|6.787306|5.695948|8.768468|17.711141|9.080604|5.573331|7.616305|0.030266|0.029110|0.027766|0.030179|0.029086|0.033955|0.036828|0.043174|0.036745|0.047083|0.040820|0.043423|0.050494|0.060171|0.067241|0.067550|0.090216|0.089145|0.092765|0.092747|0.123973|0.209847|0.500000| |1.094049|1.119207|1.653578|1.242123|2.093166|1.365949|1.447775|1.599297|1.660732|1.540637|1.404622|1.560352|2.519560|2.037839|3.601244|2.289176|3.973081|3.464127|2.887717|3.643491|4.160417|7.736955|4.995239|5.594031|8.972896|17.759871|8.859938|13.009225|0.031473|0.030401|0.028703|0.030814|0.029866|0.035296|0.038915|0.046436|0.036966|0.046487|0.040335|0.043453|0.051850|0.069273|0.073530|0.079818|0.111395|0.095581|0.098680|0.114554|0.108350|0.123004|0.215130|0.500000| 1286.879077 -7699.226012 2953.918408 -172.214079 -3630.642606 2341.972400 -1288.670206 2.001392 3C1A90352000000A 4416371274C86234 439BE0B7C9C43F00 41A894ADFFFFFFFE B7D399AAD7874901 42FFA90F295913FE