Version2.2 2021-02-11T15:55:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 03-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C(=O)C(=O)c2ccc(cc2)C34C(NC(=O)N3)(NC(=O)N4)c5ccccc5 C01833713 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C(=O)C(=O)c2ccc(cc2)C34C(NC(=O)N3)(NC(=O)N4)c5ccccc5 C01[X(C24H18N4O4)] 144 C1 516 O=C1NC2(C(N1)(NC(=O)N2)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1 O=C1NC2(C(N1)(NC(=O)N2)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1 O=C1NC2(NC(=O)NC2(N1)c3ccc(cc3)C(=O)C(=O)c4ccccc4)c5ccccc5 InChIKey=JGNSQMYEUVMAEK-UHFFFAOYSA-N InChI=1S/C24H18N4O4/c29-19(15-7-3-1-4-8-15)20(30)16-11-13-18(14-12-16)24-23(25-21(31)27-24,26-22(32)28-24)17-9-5-2-6-10-17/h1-14H,(H2,25,27,31)(H2,26,28,32) InChI=1/C24H18N4O4/c29-19(15-7-3-1-4-8-15)20(30)16-11-13-18(14-12-16)24-23(25-21(31)27-24,26-22(32)28-24)17-9-5-2-6-10-17/h1-14H,(H2,25,27,31)(H2,26,28,32)/f/h25-28H c1ccc(cc1)C(=O)C(=O)c2ccc(cc2)C34C(NC(=O)N3)(NC(=O)N4)c5ccccc5 C01[X(C24H18N4O4)] 144 C01 516 O=C1NC2(C(N1)(NC(=O)N2)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1 O=C1N[C@@]2([C@](N1)(NC(=O)N2)[C]1[CH][CH][C]([CH][CH]1)C(=O)C(=O)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 O=C1N[C@]2(NC(=O)N[C@]2(N1)[C]3[CH][CH][C]([CH][CH]3)C(=O)C(=O)[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][CH]5 InChIKey=JGNSQMYEUVMAEK-PSWAGMNNSA-N InChI=1S/C24H18N4O4/c29-19(15-7-3-1-4-8-15)20(30)16-11-13-18(14-12-16)24-23(25-21(31)27-24,26-22(32)28-24)17-9-5-2-6-10-17/h1-14H,(H2,25,27,31)(H2,26,28,32)/t23-,24+ InChI=1/C24H18N4O4/c29-19(15-7-3-1-4-8-15)20(30)16-11-13-18(14-12-16)24-23(25-21(31)27-24,26-22(32)28-24)17-9-5-2-6-10-17/h1-14H,(H2,25,27,31)(H2,26,28,32)/t23-,24+/f/h25-28H 3058.5497117082 -1436.649559 1-A 15895.4652 111 405 516 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.58377 -20.58093 -20.53180 -20.53163 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|1.772860|1.839153|2.071211|2.278161|2.153457|1.895668|2.649093|4.827325|2.927188|4.608756|3.778436|3.935708|5.117486|7.753341|6.753078|4.545782|13.246950|8.101818|11.801781|13.845267|14.762883|53.358707| |1.675609|1.672717|1.834207|2.060796|2.064226|1.841173|2.298939|3.947894|2.666188|4.470872|3.307408|3.896961|5.286609|5.732385|4.239067|3.411045|8.109114|13.238690|10.772592|5.556601|7.497810|7.592913|53.358707| |1.608711|1.617021|1.783226|2.000037|1.982487|1.760639|2.262137|3.928971|2.642633|4.472236|3.273586|3.959641|5.496495|5.664902|4.069360|3.310477|8.073359|8.157898|8.490673|5.184531|7.203490|7.565591|18.854068|36.858105| |1.498516|1.500698|1.643186|1.833567|1.828005|1.637013|2.053522|3.563788|2.387618|4.126797|2.859283|3.450844|4.474416|4.327180|3.307269|2.821196|5.432332|5.477583|6.359473|4.054245|6.020568|5.744344|11.300760|15.975201|73.516695| |1.691127|1.722398|1.926732|2.162898|2.099756|1.842106|2.507749|4.430402|2.934088|4.846521|3.769921|4.519238|6.664649|7.710351|5.131727|3.936441|13.172440|8.184414|8.813493|6.229313|8.291964|10.769788|11.806546|13.958725|14.795296|53.358707| |1.958252|1.953226|2.145275|2.418889|2.425859|2.157605|2.667257|4.529576|3.019664|4.861163|3.804707|4.080066|5.092472|6.279402|5.422003|4.235072|7.152163|12.494932|10.490883|5.666828|7.699649|7.790916|10.549368|5.262457|7.208746|7.063947|36.858105| |1.994233|2.003544|2.188646|2.421111|2.402373|2.163585|2.630241|4.520691|2.850857|4.521098|3.489848|3.492431|4.062103|5.088706|5.103079|4.082022|5.509413|7.522921|9.068031|5.498381|7.966052|7.179958|6.967564|3.940667|5.689425|5.531122|13.694068|36.858105| |2.140068|2.123796|2.284416|2.514519|2.539310|2.324182|2.643007|4.471256|2.802155|4.463728|3.288336|3.195650|3.488930|4.072353|4.284304|3.766077|4.056921|4.999525|6.141707|3.956887|6.138342|5.290233|5.351594|3.160706|4.764824|4.366406|7.897089|13.755688|36.858105| |2.269753|2.198293|2.338864|2.618212|2.738892|2.520588|2.693987|4.430413|2.906489|4.720693|3.333811|3.294014|3.493403|3.806798|3.881129|3.606457|3.638683|4.414181|5.133650|3.277332|5.092185|4.501299|5.144807|3.043449|4.677001|4.088340|6.825369|7.935037|13.759198|36.858105| |2.220202|2.134881|2.288759|2.618833|2.778369|2.515218|2.736732|4.442279|3.089326|5.116683|3.608848|3.775875|4.087621|4.237181|4.019515|3.714919|4.011387|4.997681|5.354486|3.311200|5.019110|4.640069|6.180300|3.540535|5.414092|4.601297|7.902291|6.893435|7.962825|13.759416|36.858105| |2.059241|2.013485|2.193266|2.514889|2.602885|2.315962|2.723889|4.492733|3.156779|5.206427|3.883072|4.298295|5.113293|5.425176|4.674674|4.019629|5.398129|7.513472|6.976331|4.067857|5.880017|5.763254|9.177095|4.763113|6.906267|6.034481|13.700517|7.960617|6.887920|7.930661|13.754643|36.858105| |17.714931|8.909068|5.654017|4.948076|5.648330|8.925128|3.569192|5.611037|3.031449|5.329271|2.563258|2.252062|1.983951|1.934307|2.122494|2.461656|1.694843|1.644307|2.058027|1.506717|2.519403|2.213155|2.114457|1.489564|2.479560|2.116038|1.804704|1.843564|1.987640|2.111766|2.056679|1.898771|0.500000| |8.899288|17.724407|8.935782|5.634918|4.945497|5.639693|4.143866|7.032601|3.192570|5.345051|2.697385|2.290999|2.022500|2.013600|2.274202|2.679822|1.755707|1.664725|2.108673|1.577665|2.658864|2.340761|2.109321|1.501622|2.485593|2.176016|1.798112|1.857034|1.965010|2.012498|1.940175|1.836553|0.214749|0.500000| |5.646205|8.911453|17.752626|8.935791|5.647291|4.954455|7.243194|13.766075|4.582757|7.095590|3.711073|2.948956|2.534573|2.539919|2.981633|3.736243|2.140666|1.959968|2.462114|1.873809|3.130901|2.861612|2.450174|1.762911|2.885374|2.619105|2.089995|2.143536|2.208635|2.216625|2.159600|2.099360|0.124116|0.214565|0.500000| |5.659491|4.949135|5.629980|8.879357|17.768785|8.954558|6.888358|8.564359|7.174299|13.631258|5.092254|4.294990|3.373887|3.062671|3.321742|4.189007|2.486014|2.354525|2.784679|2.007897|3.232881|3.066547|3.047892|2.146101|3.517438|3.071699|2.613068|2.530407|2.658399|2.924982|3.060300|2.870812|0.124469|0.107469|0.124085|0.500000| |8.914159|5.638371|4.952257|5.640453|8.928321|17.725871|4.087601|5.930845|3.795372|7.000862|3.121407|2.785327|2.386535|2.253001|2.422852|2.843358|1.937076|1.892146|2.306856|1.659371|2.726795|2.455435|2.462111|1.722035|2.862474|2.421384|2.106548|2.098774|2.269706|2.507460|2.525113|2.296489|0.215083|0.124027|0.107560|0.216436|0.500000| |2.537639|2.528408|2.943050|3.700048|3.721937|2.970629|4.576872|7.115576|7.224499|13.755841|8.937437|17.754731|8.932052|5.633795|4.965200|5.660143|4.083135|3.491029|3.831590|2.741850|4.205691|4.474257|4.774280|3.613203|5.841536|5.350693|3.501312|3.011509|2.816097|2.968778|3.436791|3.814081|0.062338|0.062041|0.077920|0.122700|0.078916|0.500000| |2.016527|2.023696|2.293793|2.698872|2.678311|2.272128|3.198681|5.372103|4.152481|7.062645|5.651056|8.991603|17.750528|8.872045|5.647367|4.960770|6.957279|5.487120|5.472242|3.769962|5.465398|6.348590|8.135297|6.715174|9.907104|10.194152|4.790793|3.711722|3.188050|3.235641|3.877930|4.960052|0.050764|0.051040|0.062225|0.083458|0.061120|0.216802|0.500000| |2.264543|2.396358|2.796694|3.128733|2.847309|2.427649|3.800410|7.026297|4.089534|5.938686|5.649710|4.966722|5.654231|8.921566|17.773829|8.958079|6.978588|5.306892|6.458709|5.444011|8.010496|10.480649|5.413517|3.762433|5.461964|6.398596|5.322205|5.517910|4.521783|3.845023|3.779910|4.308036|0.056417|0.061307|0.079365|0.081620|0.062526|0.107807|0.124026|0.500000| |3.079316|3.385165|4.308460|5.097308|4.191629|3.327096|7.154217|13.614815|6.870371|8.553768|8.885658|5.644010|4.962622|5.650030|8.974942|17.772097|4.091953|3.441080|4.127465|3.223663|5.092551|5.413519|3.986872|2.830225|4.363111|4.492338|3.683106|3.751514|3.593831|3.398982|3.351768|3.480411|0.073497|0.083571|0.123282|0.116299|0.081589|0.124190|0.107733|0.217788|0.500000| |1.557390|1.574870|1.710168|1.858822|1.828817|1.665900|2.037395|3.592010|2.218225|3.632101|2.663130|2.815189|3.430575|4.173703|3.728954|2.969734|5.784948|8.856043|26.039996|9.335492|13.132355|8.335794|8.866134|5.075659|7.259200|6.713559|6.881407|6.526954|4.580068|3.786304|3.851773|4.808050|0.040459|0.041178|0.047271|0.053342|0.045121|0.069727|0.094780|0.111211|0.075510|0.500000| |1.737051|1.819392|2.059975|2.246983|2.095046|1.843060|2.640131|4.914407|2.882919|4.534759|3.670092|3.759754|4.707298|6.678076|6.228414|4.409441|8.978530|5.770646|8.382634|9.371487|13.199029|26.007120|6.135796|4.791319|6.840233|9.369510|4.438900|4.209214|3.304474|2.868772|2.937608|3.519756|0.044223|0.047474|0.058752|0.060411|0.048455|0.087999|0.119081|0.197300|0.109256|0.133039|0.500000| |1.584522|1.572364|1.705570|1.901720|1.921688|1.736448|2.085787|3.573279|2.385947|4.046348|2.869809|3.313013|4.218003|4.445088|3.523805|2.939687|5.775071|8.981998|9.373101|4.790049|6.835314|6.135785|26.010284|9.374457|13.197323|8.382376|6.686736|4.714466|3.760542|3.674374|4.407802|6.227002|0.041094|0.040617|0.046367|0.057753|0.047747|0.085040|0.131171|0.093650|0.071729|0.178580|0.104444|0.500000| |1.669866|1.709174|1.920761|2.153926|2.074671|1.814291|2.523753|4.500918|2.965125|4.937284|3.770763|4.561865|6.479284|6.846672|4.800339|3.843477|8.843086|5.776632|6.723138|5.081390|7.265307|8.880122|8.328161|9.322331|13.126182|26.040631|4.163889|3.424749|2.807910|2.659379|2.962463|3.717984|0.042585|0.044121|0.053571|0.061815|0.048506|0.112148|0.205013|0.120494|0.089825|0.110415|0.178973|0.132962|0.500000| |1.885306|1.918468|2.099475|2.285121|2.227657|2.014810|2.498096|4.390780|2.656763|4.197316|3.231513|3.189567|3.710125|4.786139|4.949373|3.872500|5.478153|6.962639|10.198671|6.721531|9.933066|8.113659|6.352005|3.770582|5.467596|5.467545|8.881577|17.740734|8.971591|5.660268|4.964624|5.647880|0.048531|0.049860|0.057911|0.064285|0.053919|0.076463|0.094285|0.160643|0.101102|0.207131|0.130844|0.119266|0.094675|0.500000| |2.116768|2.114904|2.254119|2.427688|2.428582|2.257443|2.517077|4.311108|2.588311|4.117642|2.961597|2.813857|3.007984|3.496442|3.802822|3.426336|3.486778|4.085205|5.355269|3.619055|5.859632|4.770289|4.474490|2.741177|4.204821|3.829136|5.633294|8.936655|17.719798|8.910480|5.653560|4.959968|0.054968|0.054903|0.060914|0.069252|0.060976|0.069494|0.076418|0.115116|0.094302|0.112859|0.084946|0.088090|0.069623|0.217332|0.500000| |2.356622|2.251179|2.349426|2.600637|2.764964|2.609158|2.596460|4.245722|2.738731|4.493429|3.020767|2.935212|3.012725|3.205314|3.326116|3.217728|3.034759|3.533801|4.254870|2.790368|4.447822|3.828573|4.262170|2.607371|4.098415|3.506029|4.927303|5.643198|8.910141|17.718288|8.908435|5.641112|0.061504|0.057357|0.061293|0.081181|0.072920|0.074966|0.077935|0.091768|0.086520|0.087881|0.069385|0.085560|0.064557|0.124464|0.214534|0.500000| |2.261042|2.134486|2.261480|2.602109|2.839161|2.599070|2.666044|4.264761|3.027913|5.155525|3.408552|3.607749|3.757756|3.685262|3.483991|3.357877|3.434965|4.082758|4.481613|2.827502|4.361346|3.982474|5.392059|3.212409|5.071652|4.119586|5.635792|4.962744|5.654213|8.913348|17.718786|8.937610|0.058483|0.053670|0.058594|0.088269|0.073948|0.094731|0.101200|0.089740|0.084748|0.089770|0.071659|0.108812|0.075251|0.107723|0.124153|0.214572|0.500000| 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