Version2.1 2020-12-26T19:44:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 30-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C2(C(=O)N(C(=O)N2)NC(=O)c3ccc(cc3)c4nnco4)c5ccccc5 C12567650 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C2(C(=O)N(C(=O)N2)NC(=O)c3ccc(cc3)c4nnco4)c5ccccc5 C01[X(C24H17N5O4)] 144 C1 529 O=C(c1ccc(cc1)c1ocnn1)NN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1 O=C(c1ccc(cc1)c1ocnn1)NN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1 O=C1NC(C(=O)N1NC(=O)c2ccc(cc2)c3ocnn3)(c4ccccc4)c5ccccc5 InChIKey=ZZTXBCOOPQGLSR-UHFFFAOYSA-N InChI=1S/C24H17N5O4/c30-20(16-11-13-17(14-12-16)21-27-25-15-33-21)28-29-22(31)24(26-23(29)32,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H,(H,26,32)(H,28,30) InChI=1/C24H17N5O4/c30-20(16-11-13-17(14-12-16)21-27-25-15-33-21)28-29-22(31)24(26-23(29)32,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H,(H,26,32)(H,28,30)/f/h26,28H c1ccc(cc1)C2(C(=O)N(C(=O)N2)NC(=O)c3ccc(cc3)c4nnco4)c5ccccc5 C01[X(C24H17N5O4)] 144 C01 529 O=C(c1ccc(cc1)c1ocnn1)NN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1 O=C1NC(C(=O)N1NC(=O)[C]1[CH][CH][C]([CH][CH]1)c1ocnn1)([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 O=C(NN1C(=O)NC([C]2[CH][CH][CH][CH][CH]2)([C]3[CH][CH][CH][CH][CH]3)C1=O)[C]4[CH][CH][C]([CH][CH]4)c5ocnn5 InChIKey=ZZTXBCOOPQGLSR-UHFFFAOYSA-N InChI=1S/C24H17N5O4/c30-20(16-11-13-17(14-12-16)21-27-25-15-33-21)28-29-22(31)24(26-23(29)32,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H,(H,26,32)(H,28,30) InChI=1/C24H17N5O4/c30-20(16-11-13-17(14-12-16)21-27-25-15-33-21)28-29-22(31)24(26-23(29)32,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15H,(H,26,32)(H,28,30)/f/h26,28H 3083.1649834008 -1490.4482749 1-A 21204.5628 114 415 529 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.67551 -20.56896 -20.55409 -20.54495 -15.65921 -15.64472 -15.60726 -15.60402 -15.60248 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13.3593 10.2664 9.8724 13.7099 27.4041 28.9491 28.9434 7.2228 7.2294 7.2756 7.3127 7.3551 7.3593 7.3984 7.4350 7.4575 7.4439 7.4880 7.4849 7.4980 7.5487 7.9949 9.5777 9.6187 0.4821 0.6104 3.6687 0.3096 0.1469 0.8692 2.0882 0.5260 0.4661 3.5890 1.3395 0.8637 1.2917 2.4514 4.1926 5.2882 0.7975 10.7067 6.0558 3.6797 5.5484 0.1939 7.2681 1.8637 6.3359 30.0275 21.6734 8.8701 12.4478 0.5686 88.1209 52.8446 46.0374 36.0055 14.4388 7.7173 13.5185 19.3711 18.0779 19.9111 0.7204 10.0835 0.3233 16.5643 16.3553 15.3794 15.6209 12.7247 29.1179 34.0002 4.1826 29.7124 55.3537 60.9571 42.3558 9.2015 23.5475 0.2243 1.1240 3.5688 24.7347 9.2883 13.3937 25.9169 3.1175 1.9898 0.5762 1.2809 21.0517 1.9307 1.9161 0.5204 0.3193 0.2108 15.2010 0.6967 0.1292 0.3242 0.1875 3.6367 3.1348 13.3738 27.1707 8.0414 7.7877 2.6149 3.8551 46.8198 0.5064 55.2689 7.2098 32.2388 11.3517 2.6046 24.9107 5.6014 12.2539 4.0815 33.7447 38.2943 7.1179 525.4158 191.9714 0.1213 4.0924 4.0784 10.6044 39.5708 20.8168 23.4503 11.6684 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|1.361730|1.380500|1.455962|1.520780|1.497156|1.414507|1.601359|1.820640|3.323956|2.673869|1.804884|3.263092|2.205005|3.107838|2.465482|3.993495|3.055939|3.271816|4.190596|5.449827|4.602261|3.453160|9.114480|12.284585|20.540172|36.858105| |1.471689|1.495342|1.592345|1.678050|1.646404|1.538699|1.787011|2.060460|3.748927|3.076334|2.056997|3.733683|2.473320|3.666558|2.919544|4.610345|3.773478|3.947408|5.172335|7.843420|6.707516|4.509651|14.203754|11.982226|11.969830|14.250083|73.516695| |3.728703|4.401526|6.349446|7.466399|5.113953|3.918706|12.406848|7.444555|10.689786|7.657858|5.636032|7.681588|10.569204|5.565561|3.410512|6.094471|2.748779|2.429784|2.090654|1.992258|2.154380|2.534592|1.734390|2.184958|1.987369|1.482204|2.918849|36.858105| |3.085361|3.659465|4.933081|5.169608|3.841823|3.139801|7.403692|6.559356|10.687567|6.993272|4.739597|6.788984|7.473752|5.445262|3.263006|5.594367|2.718120|2.395337|2.088051|2.014863|2.192407|2.560377|1.761476|2.211655|2.019805|1.513580|2.984008|13.742065|36.858105| |2.667911|3.122308|3.928203|3.939592|3.125348|2.670447|4.958596|4.437662|7.551093|5.158416|3.651338|5.573286|5.615622|4.293732|2.654673|4.554760|2.297176|2.056789|1.833661|1.788805|1.937385|2.209214|1.591283|2.009637|1.856187|1.393978|2.724046|7.907399|13.708804|36.858105| |2.642237|3.046386|3.714299|3.720752|3.045059|2.643172|4.404925|3.693306|6.157333|4.409528|3.284904|5.129067|5.221454|3.690145|2.342421|4.097958|2.037056|1.844304|1.654461|1.612260|1.734204|1.958743|1.446265|1.837876|1.705810|1.278490|2.481463|6.823846|7.921714|13.796770|36.858105| |3.016274|3.440403|4.224837|4.358780|3.575408|3.061782|5.017770|3.831734|6.157932|4.561016|3.542424|5.480439|6.007119|3.724951|2.394058|4.281090|2.048780|1.859021|1.654975|1.599788|1.714235|1.945987|1.430460|1.821649|1.685387|1.258818|2.442382|7.893088|6.881636|7.965523|13.722970|36.858105| |3.663554|4.204609|5.563359|6.239401|4.782525|3.835188|7.587356|4.957416|7.534282|5.675952|4.498787|6.610846|8.456343|4.398494|2.808389|5.102854|2.328513|2.095995|1.833499|1.754158|1.881934|2.171344|1.549352|1.966981|1.804108|1.344100|2.622977|13.662433|7.963582|6.902809|7.940581|13.796584|36.858105| |17.716160|8.900340|5.644796|4.934477|5.639613|8.919304|3.531263|3.154557|5.539122|3.730032|2.704255|4.246201|4.236248|3.314567|2.516152|5.121760|2.160755|2.151020|1.881007|1.695019|1.698972|1.891470|1.515354|2.000267|1.808442|1.299528|2.478653|3.098016|2.648296|2.348757|2.343763|2.640554|3.089604|0.500000| |8.901215|17.718612|8.947342|5.638019|4.957904|5.653711|4.090473|3.686064|6.872306|4.050091|2.803223|4.278741|4.431217|3.544434|2.593725|5.070067|2.225388|2.187894|1.913776|1.737541|1.754555|1.960585|1.549901|2.034918|1.841575|1.329160|2.543646|3.832310|3.360094|2.963530|2.899011|3.190284|3.703914|0.214421|0.500000| |5.651662|8.953194|17.743245|8.897432|5.652035|4.962623|7.022195|5.975333|11.273363|5.733765|3.804227|5.476303|6.279822|4.677016|3.199265|6.035564|2.637710|2.477261|2.126338|1.956966|2.030655|2.332609|1.714692|2.206309|1.990304|1.455483|2.829420|6.957163|5.855148|4.609157|4.201484|4.566302|5.772320|0.124287|0.216530|0.500000| |5.654316|4.961597|5.649851|8.916292|17.763889|8.936268|6.923292|5.345478|7.672575|6.914025|5.904554|8.665839|10.585957|5.446862|3.966330|8.462298|3.045220|2.782153|2.319447|2.123904|2.233602|2.639134|1.828880|2.328828|2.086323|1.531640|3.008035|4.728712|3.608772|2.959578|2.888468|3.376220|4.449050|0.124298|0.107673|0.124129|0.500000| |8.920765|5.651260|4.960692|5.642634|8.928174|17.718685|4.069950|3.518850|5.738476|4.402991|3.391065|5.373273|5.383980|3.841074|2.949500|6.257222|2.449860|2.384812|2.047393|1.848502|1.878004|2.129265|1.630497|2.126958|1.914516|1.384823|2.667906|3.295594|2.710087|2.351608|2.344498|2.694745|3.275918|0.214718|0.124136|0.107690|0.216362|0.500000| |3.512108|3.578501|4.460739|6.324209|5.971322|4.226268|8.822209|5.871694|7.717903|8.345648|9.390469|13.083543|26.058923|5.951239|3.722326|6.891620|2.912406|2.518967|2.149103|2.057545|2.254536|2.695425|1.778521|2.224763|2.021485|1.514517|3.000191|7.042893|5.004413|4.017527|3.940484|4.736367|6.638682|0.082218|0.084190|0.113774|0.195181|0.105425|0.500000| |2.513835|2.677375|3.185851|3.635981|3.259880|2.717682|4.573021|6.724898|11.261870|13.004208|6.165497|9.798388|6.279003|26.071250|9.231115|10.916859|7.334353|4.969188|3.965031|3.919882|4.797509|7.037221|3.057623|3.573941|3.116924|2.382850|5.043152|3.868330|4.016783|3.219067|2.711201|2.662646|3.060556|0.061863|0.067726|0.089822|0.093739|0.069275|0.106450|0.500000| |2.571636|2.578252|2.747329|2.948761|2.945859|2.736939|2.983566|3.706531|6.952552|5.381956|3.300742|5.525043|3.972579|6.615838|7.221260|13.088123|8.938565|17.754977|8.922828|5.643018|4.951378|5.650395|4.141754|5.199102|4.080037|2.851477|5.861556|2.480729|2.409311|2.059390|1.856988|1.888340|2.145380|0.066079|0.066360|0.073376|0.082849|0.072955|0.070978|0.123561|0.500000| |1.939862|1.951685|2.047159|2.144352|2.132145|2.023109|2.194048|2.601612|4.871513|3.772306|2.426749|4.221126|2.955140|4.532709|4.135342|6.914339|5.638888|8.919894|17.752148|8.917945|5.641110|4.949716|7.164964|9.839931|6.462484|4.166886|8.480961|1.928456|1.921526|1.702545|1.547302|1.550245|1.709009|0.051062|0.051576|0.055830|0.060031|0.054738|0.054602|0.091626|0.214057|0.500000| |1.679809|1.716720|1.873358|2.021428|1.963821|1.783979|2.227616|2.641048|4.709413|4.151001|2.730203|5.039118|3.142054|5.279637|4.088818|5.983106|5.646133|4.950895|5.631587|8.905610|17.749738|8.930492|7.060463|6.534686|5.698528|4.955010|13.482802|2.020865|2.072572|1.857540|1.668619|1.640336|1.781497|0.043474|0.044984|0.052037|0.056788|0.047891|0.058795|0.117292|0.107543|0.124100|0.500000| |2.036709|2.092692|2.357818|2.641292|2.534120|2.210709|3.055279|3.802202|6.476593|6.641015|4.187329|7.832363|4.440316|9.837914|6.905914|8.759275|8.885215|5.632435|4.948692|5.656019|8.954651|17.732412|4.135225|4.480890|3.876637|3.079583|6.976016|2.676998|2.719900|2.346379|2.073046|2.052579|2.286587|0.051555|0.053699|0.065164|0.074575|0.058539|0.080606|0.225749|0.124137|0.107500|0.216416|0.500000| |1.273036|1.291262|1.361280|1.420238|1.397221|1.320971|1.498464|1.687849|3.068886|2.474740|1.686140|3.061370|2.068507|2.842777|2.216383|3.603276|2.677223|2.797625|3.421142|4.291127|3.894953|3.036372|6.141277|8.202305|12.340684|17.849975|16.355613|1.398903|1.432191|1.329129|1.223128|1.201634|1.275540|0.033798|0.034601|0.037875|0.039727|0.035958|0.039708|0.060691|0.068715|0.093895|0.120227|0.077494|0.500000| |2.950661|3.484804|4.622731|4.808671|3.636031|2.996938|6.795096|7.542295|13.379798|7.859695|4.823148|6.885540|6.972004|6.280662|3.655664|6.081093|3.047734|2.654916|2.300334|2.221430|2.431960|2.868219|1.924035|2.400479|2.180236|1.636203|3.248164|8.889524|17.757854|8.960811|5.658957|4.960170|5.646696|0.070797|0.089599|0.152439|0.095460|0.072289|0.124018|0.133572|0.073587|0.058332|0.063506|0.084596|0.042834|0.500000| |2.375260|2.757031|3.359961|3.320682|2.707864|2.360548|4.049836|3.896527|6.898086|4.654200|3.223496|5.038093|4.729577|4.040833|2.509194|4.244483|2.222436|1.997272|1.801227|1.771838|1.920288|2.166184|1.586533|2.003357|1.858915|1.399954|2.731057|5.640737|8.928380|17.718861|8.926491|5.654033|4.967650|0.058945|0.074017|0.109089|0.071687|0.058423|0.093322|0.086284|0.055132|0.046507|0.051495|0.063896|0.037188|0.217381|0.500000| |2.343082|2.664868|3.126648|3.092030|2.616119|2.327245|3.528100|3.070851|5.214007|3.756874|2.798357|4.483224|4.321595|3.236509|2.081635|3.633742|1.843437|1.682116|1.526143|1.495256|1.603287|1.788807|1.353819|1.726285|1.612321|1.209538|2.335353|4.926651|5.635971|8.920369|17.720209|8.896819|5.646575|0.058761|0.071716|0.097034|0.069389|0.058175|0.091132|0.066564|0.046918|0.039828|0.043139|0.052494|0.032280|0.124445|0.214790|0.500000| |2.853290|3.172122|3.701593|3.787215|3.271918|2.889791|4.105930|3.214110|5.214656|3.925644|3.091363|4.916098|5.156719|3.278157|2.146824|3.867017|1.858828|1.702019|1.526795|1.477580|1.575342|1.771449|1.330895|1.702472|1.581893|1.180240|2.278033|5.629550|4.956645|5.655895|8.898163|17.718829|8.945620|0.070621|0.082604|0.107749|0.086507|0.071887|0.115672|0.064918|0.048097|0.039943|0.042024|0.051727|0.031382|0.107649|0.124164|0.214270|0.500000| 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