Version2.4 2021-05-25T22:17:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 25-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccccc1[C@@H]2C3=C(c4ccccc4O[C@H]3c5cccc(c5)Br)Nc6n2nnn6 C28057990 RHF 6-31G(d) (6D,7F) COc1ccccc1[C@@H]2C3=C(c4ccccc4O[C@H]3c5cccc(c5)Br)Nc6n2nnn6 C01[X(C24H18Br1N5O2)] 144 C1 531 COc1ccccc1[C@@H]1C2=C(Nc3n1nnn3)c1c(O[C@H]2c2cccc(c2)Br)cccc1 COc1ccccc1[C@@H]1C2=C(Nc3n1nnn3)c1c(O[C@H]2c2cccc(c2)Br)cccc1 COc1ccccc1[C@H]2n3nnnc3NC4=C2[C@@H](Oc5ccccc45)c6cccc(Br)c6 InChIKey=ZSCHOQKDTLGVKM-PKTZIBPZSA-N InChI=1S/C24H18BrN5O2/c1-31-18-11-4-3-10-17(18)22-20-21(26-24-27-28-29-30(22)24)16-9-2-5-12-19(16)32-23(20)14-7-6-8-15(25)13-14/h2-13,22-23H,1H3,(H,26,27,29)/t22-,23+/m1/s1 InChI=1/C24H18BrN5O2/c1-31-18-11-4-3-10-17(18)22-20-21(26-24-27-28-29-30(22)24)16-9-2-5-12-19(16)32-23(20)14-7-6-8-15(25)13-14/h2-13,22-23H,1H3,(H,26,27,29)/t22-,23+/m1/s1/f/h26H COc1ccccc1[C@@H]2C3=C(c4ccccc4O[C@H]3c5cccc(c5)Br)Nc6n2nnn6 C01[X(C24H18Br1N5O2)] 144 C01 531 COc1ccccc1[C@@H]1C2=C(Nc3n1nnn3)c1c(O[C@H]2c2cccc(c2)Br)cccc1 CO[C]1[CH][CH][CH][CH][C]1[C@H]1[N@@]2[N][N][N][C]2NC2=C1[C@@H](O[C]1[C]2[CH][CH][CH][CH]1)[C]1[CH][CH][CH][C]([CH]1)Br CO[C]1[CH][CH][CH][CH][C]1[C@H]2N3[N][N][N][C]3NC4=C2[C@@H](O[C]5[CH][CH][CH][CH][C]45)[C]6[CH][CH][CH][C](Br)[CH]6 InChIKey=ZSCHOQKDTLGVKM-PKTZIBPZSA-N InChI=1S/C24H18BrN5O2/c1-31-18-11-4-3-10-17(18)22-20-21(26-24-27-28-29-30(22)24)16-9-2-5-12-19(16)32-23(20)14-7-6-8-15(25)13-14/h2-13,22-23H,1H3,(H,26,27,29)/t22-,23+/m1/s1 InChI=1/C24H18BrN5O2/c1-31-18-11-4-3-10-17(18)22-20-21(26-24-27-28-29-30(22)24)16-9-2-5-12-19(16)32-23(20)14-7-6-8-15(25)13-14/h2-13,22-23H,1H3,(H,26,27,29)/t22-,23+/m1/s1/f/h26H 3804.7720488296 -3911.1054428 1-A 12942.0957 124 407 531 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2293.23 2328.81 2337.59 2355.57 2359.83 2373.13 2375.53 2388.96 2401.53 2413.93 2493.80 2551.49 2557.82 2577.33 2588.05 2592.94 2604.53 2608.66 2721.38 4628.14 4726.17 4734.75 4746.96 4790.67 4836.92 4842.83 4844.10 4856.44 4856.84 4864.14 4880.61 4884.25 4894.82 4899.75 4907.58 4933.19 5566.92 0.412925 0.436535 0.437479 0.355885 -3910.692517 -3910.668908 -3910.667963 -3910.749558 2.736710D-04 MUNgauss RevisionA2.1 retrievium 25-May-2021 DUDE COc1ccccc1[C@@H]2C3=C(c4ccccc4O[C@H]3c5cccc(c5)Br)Nc6n2nnn6 C28057990 RHF 6-31G(d) (6D,10F) C1 487.064386 |X|Y|Z| 73.970569 71.868766 48.018863 63.436178 29 6 7 8 23 5 1 |36.858105| |13.588011|73.516695| |7.980770|25.017380|36.858105| |6.744133|14.026456|13.737335|36.858105| |4.525589|9.249099|7.939943|13.744085|36.858105| |3.792438|8.198094|6.854882|7.925918|13.796377|36.858105| |3.987640|9.403671|7.962330|6.901376|7.989265|13.753233|36.858105| |5.240992|14.503488|13.644167|7.895009|6.854375|7.886070|13.764341|36.858105| |4.588890|12.280602|7.528506|5.001523|4.425090|4.988114|7.507452|12.485246|36.858105| |5.284933|14.579648|7.302075|4.786130|4.007198|4.211666|5.652910|8.951214|17.636079|0.500000| |3.904012|9.527063|5.505622|4.080339|3.722011|4.164191|5.722486|7.437525|12.503459|0.247675|36.858105| |3.068343|6.950781|4.079295|3.282459|3.150807|3.616880|4.781123|5.322561|7.572222|0.164596|14.315940|36.858105| |2.678497|5.763873|3.298837|2.781600|2.683717|2.992416|3.666307|3.947508|4.928901|0.118927|7.840150|12.939901|36.858105| |2.251421|4.702253|2.726773|2.386413|2.361737|2.648945|3.137641|3.209221|3.779921|0.092679|5.140189|7.515638|13.696617|36.858105| |2.030912|4.128117|2.358356|2.105571|2.077562|2.277709|2.606471|2.670726|3.044209|0.077251|3.944059|5.029340|7.909772|13.780039|36.858105| |2.086763|4.188567|2.340570|2.088541|2.025283|2.170059|2.455946|2.578039|2.923026|0.076027|3.803790|4.489179|6.865152|7.957465|13.730430|36.858105| |2.410064|4.878886|2.669409|2.336148|2.215927|2.345053|2.682131|2.911458|3.357234|0.088371|4.570470|5.115453|7.894843|6.864706|7.914277|13.770574|36.858105| |2.804849|5.915566|3.244614|2.740525|2.573233|2.759389|3.275675|3.656640|4.436515|0.113949|6.832336|7.823471|13.685299|7.944910|6.880468|7.976302|13.774287|36.858105| |3.399396|7.283405|3.795571|3.100895|2.798121|2.918548|3.476350|4.128992|5.091436|0.137338|7.895092|6.982062|8.021477|5.242996|4.627148|5.270837|8.092843|14.127879|73.516695| |4.274961|10.009948|5.271734|4.023825|3.523885|3.677482|4.561184|5.864427|7.307908|0.188158|12.575740|7.794208|6.834814|4.594820|3.856403|4.047915|5.326565|8.060190|23.817598|36.858105| |5.221637|12.458727|5.719558|4.216010|3.508237|3.514514|4.260176|5.775926|7.124779|0.214863|9.005444|5.876005|5.111555|3.726952|3.238079|3.432337|4.410155|5.962451|17.125505|17.649116|0.500000| |4.208190|9.283834|5.290881|4.386696|3.903892|3.973210|4.611577|5.479585|5.471069|0.137108|7.343880|5.603350|5.387238|4.059173|3.563219|3.767241|4.756049|6.193531|14.083757|12.475266|0.249730|36.858105| |4.360982|8.677313|4.627565|4.090383|3.543898|3.396276|3.688872|4.314504|4.179908|0.112544|4.976283|4.045017|4.043985|3.258594|3.024862|3.311910|4.151952|4.830337|11.026153|7.614406|0.202463|13.690195|36.858105| |3.756599|7.050514|3.954961|3.817393|3.443035|3.234214|3.318850|3.644682|3.371401|0.089871|3.820757|3.292755|3.338321|2.849501|2.709504|2.940948|3.494714|3.814901|7.840749|5.028911|0.133304|7.900340|13.787480|36.858105| |3.273137|6.275637|3.767550|3.786470|3.650295|3.509256|3.495278|3.609253|3.236932|0.083407|3.644841|3.250786|3.294709|2.896999|2.741383|2.889345|3.290261|3.575256|6.856978|4.410970|0.111548|6.819618|7.934510|13.737004|36.858105| |3.214679|6.510610|4.110578|4.026804|4.053537|4.161283|4.253739|4.220706|3.742973|0.092212|4.336668|3.917511|3.916397|3.419969|3.126130|3.181945|3.576084|4.045399|7.462303|4.986719|0.118290|7.954399|6.939633|8.006653|13.810374|36.858105| |3.561393|7.706517|4.871807|4.343118|4.216606|4.523746|5.131544|5.371115|4.956263|0.117103|6.309726|5.421105|5.227514|4.210368|3.644095|3.668403|4.287326|5.320616|10.016750|7.438157|0.158365|13.749957|7.963115|6.877130|7.896868|13.762676|36.858105| |2.569726|5.107074|3.299293|3.389394|3.728939|4.025080|3.873589|3.496135|3.083769|0.075499|3.408017|3.296498|3.294264|3.106130|2.866048|2.791437|2.930180|3.195105|5.559320|3.529376|0.085954|4.598152|4.101100|4.605466|6.700871|10.026204|6.701672|2539.412838| |2.715958|6.021505|3.620538|3.002037|2.975796|3.519088|4.655529|4.793501|6.509902|0.143260|7.953494|13.604720|7.764134|6.501975|4.434500|3.751358|3.938548|5.185312|8.283227|5.061148|0.119059|4.075772|3.164235|2.704385|2.726076|3.248291|4.158841|100.246928|53.358707| |2.881224|6.473421|3.940691|3.218130|3.182434|3.800449|5.193158|5.398182|7.624928|0.166748|6.954260|8.102061|5.181158|4.442052|3.373343|2.990966|3.178137|4.023942|6.993756|4.487683|0.113271|3.652943|2.924818|2.517357|2.519829|2.943160|3.665079|91.489317|19.022194|36.858105| |3.537871|8.404663|5.196293|3.968315|3.787625|4.478973|6.550054|7.735800|13.096726|0.257986|7.986427|7.082502|4.584279|3.757871|2.977044|2.755124|3.026494|3.859262|7.228086|5.019781|0.132853|4.019974|3.216810|2.725349|2.686454|3.106007|3.903000|93.511666|11.080695|14.395814|53.358707| |3.335946|7.542699|4.621830|3.720196|3.589406|4.155349|5.558661|6.128396|7.684629|0.195303|5.177282|4.755869|3.489615|3.021592|2.491294|2.321862|2.508329|3.052034|5.713317|3.805644|0.105362|3.214768|2.710714|2.360578|2.329410|2.627477|3.139494|81.406546|7.529462|8.893109|19.329470|53.358707| |2.739294|5.923563|3.588981|3.044319|3.028951|3.529673|4.474460|4.549956|5.474430|0.139131|4.327493|4.361709|3.320734|3.000367|2.474721|2.262644|2.384507|2.843702|5.131631|3.261571|0.088445|2.799376|2.382251|2.107192|2.101071|2.370970|2.786684|75.560566|7.556324|9.127133|12.480056|20.775775|53.358707| |2.541558|5.498453|3.324378|2.826984|2.839494|3.355985|4.296615|4.280180|5.359197|0.129572|4.744823|5.302019|3.955547|3.643520|2.902603|2.574681|2.670144|3.213342|5.571471|3.454820|0.090209|2.933865|2.447955|2.158464|2.168868|2.485557|2.962473|79.718775|10.799310|14.718377|12.121188|12.055245|19.300678|53.358707| |17.571905|16.441932|6.957171|6.729811|4.574804|3.722538|3.768971|4.706212|4.031067|0.121884|3.637972|2.906842|2.604380|2.205183|2.011787|2.084246|2.409492|2.764181|5.928866|4.150384|0.136493|4.413313|4.889860|4.373443|3.716297|3.504171|3.743394|93.299834|3.469155|2.638938|4.283353|3.982400|3.347515|3.166484|0.500000| |17.576869|16.444619|7.078713|6.772785|4.614644|3.769967|3.831305|4.799613|4.102531|0.129013|3.399530|2.756590|2.400952|2.057227|1.858149|1.889355|2.142500|2.464697|5.144785|3.540568|0.114685|3.492931|3.550141|3.189022|2.883635|2.857833|3.103638|81.040959|3.427203|2.722447|4.543604|4.472927|3.683615|3.347525|0.298679|0.500000| |17.645732|16.991959|5.868494|4.913675|3.624822|3.184169|3.412824|4.407125|4.232212|0.140952|3.721692|2.963887|2.627237|2.206539|2.008236|2.085699|2.426590|2.800966|6.124154|4.160737|0.146565|3.912281|4.129587|3.496137|2.986585|2.907622|3.235747|79.401927|3.560476|2.758307|4.538158|4.292445|3.572414|3.331091|0.299918|0.300000|0.500000| |7.527434|12.583145|8.887443|17.768952|8.951987|5.655989|4.970874|5.620668|4.077088|0.113331|3.468810|2.846113|2.483270|2.151968|1.933003|1.940397|2.171248|2.497374|5.049677|3.564913|0.106240|3.910712|3.893795|3.741401|3.618799|3.640403|3.773028|104.456217|3.541639|2.760605|4.520444|4.319465|3.612520|3.358496|0.228218|0.224408|0.146807|0.500000| |3.927421|7.465892|5.655463|8.951017|17.719448|8.924112|5.663650|4.942536|3.540882|0.091138|3.092771|2.696461|2.362075|2.119292|1.894412|1.852468|2.007127|2.282512|4.366002|2.990753|0.082857|3.342907|3.147450|3.175480|3.414755|3.672819|3.626564|120.585664|3.498897|2.719664|4.268436|4.126092|3.586673|3.376817|0.113412|0.113851|0.089286|0.217231|0.500000| |3.134521|6.506777|4.944054|5.636699|8.907095|17.735961|8.911892|5.627706|4.075366|0.096870|3.569397|3.261673|2.767763|2.525441|2.187786|2.062584|2.186835|2.526832|4.633290|3.163422|0.083089|3.422367|2.967621|2.895502|3.214208|3.818214|3.989616|137.243504|4.447026|3.485254|5.295605|5.021629|4.475209|4.318814|0.086325|0.087273|0.075059|0.124306|0.214224|0.500000| |3.328875|7.592122|5.657179|4.966956|5.676285|8.952992|17.719636|8.951496|6.981897|0.142675|5.719764|5.256675|3.931974|3.441547|2.790219|2.557316|2.736005|3.345478|6.056783|4.290005|0.107937|4.198734|3.324078|2.999911|3.190330|3.940275|4.782072|128.326172|7.563933|6.284795|9.866513|8.117189|6.923788|6.994479|0.087544|0.088951|0.082050|0.107832|0.124525|0.215978|0.500000| |2.138868|4.466146|2.638173|2.331641|2.350373|2.687325|3.187651|3.154790|3.667246|0.088689|4.687670|6.852409|8.892768|17.717922|8.955361|5.659993|4.948055|5.643547|7.507667|3.967274|0.091814|3.572968|2.894084|2.580624|2.668927|3.174412|3.826560|102.884259|9.759671|4.785326|5.232383|4.257237|4.350729|5.466742|0.057919|0.055004|0.057812|0.058084|0.058717|0.072297|0.100275|0.500000| |1.830464|3.677780|2.113299|1.915590|1.910364|2.095854|2.361454|2.378083|2.659064|0.067805|3.292005|4.085128|5.635039|8.929575|17.733140|8.895406|5.635490|4.957220|6.523855|3.183426|0.076221|3.009776|2.615236|2.401271|2.459731|2.780950|3.132340|90.349802|5.235737|3.022377|3.612153|3.094599|3.121091|3.654892|0.050435|0.046995|0.050213|0.049079|0.048858|0.056673|0.070596|0.216228|0.500000| |1.903618|3.752537|2.089492|1.891863|1.838400|1.950706|2.168667|2.262884|2.517199|0.066319|3.146950|3.582126|4.948208|5.655333|8.912716|17.720944|8.948517|5.668103|7.560622|3.375648|0.082162|3.230750|2.959385|2.701275|2.654415|2.848899|3.156858|86.759400|4.229305|2.564424|3.246860|2.796305|2.737228|3.074898|0.053104|0.048151|0.053054|0.049332|0.047203|0.051850|0.062343|0.124420|0.214513|0.500000| |2.405633|4.762815|2.555888|2.255574|2.115427|2.194955|2.468528|2.705115|3.061349|0.082653|3.994852|4.180869|5.641766|4.949936|5.621667|8.858613|17.743044|8.975873|13.183095|4.909963|0.119229|4.529916|4.269044|3.609704|3.281320|3.404378|3.935748|93.523527|4.504205|2.788429|3.707535|3.133385|2.958550|3.241978|0.067433|0.059096|0.068087|0.059099|0.053616|0.056718|0.068736|0.107479|0.123642|0.213787|0.500000| |4.625108|8.814231|4.331866|3.765716|3.186594|3.021430|3.294752|3.944906|3.978874|0.112734|4.623244|3.754729|3.755439|3.030324|2.847954|3.171340|4.037032|4.611583|11.182265|7.138911|0.219728|8.914901|17.709737|8.940484|5.647411|4.985913|5.658692|113.311582|4.043502|2.784736|4.192668|3.584164|3.146559|3.204909|0.142968|0.102131|0.128485|0.102300|0.079215|0.073540|0.082921|0.074603|0.068574|0.079579|0.119761|0.500000| |3.555152|6.326747|3.455168|3.408587|3.061769|2.826787|2.855134|3.124756|2.915089|0.079491|3.215901|2.815232|2.866440|2.496727|2.416787|2.644441|3.102536|3.278832|6.696510|4.109068|0.113708|5.628990|8.924592|17.719987|8.929785|5.678526|4.954350|130.265715|3.219739|2.227722|3.274713|2.894825|2.600350|2.643732|0.117129|0.084698|0.093725|0.096249|0.080332|0.071108|0.072044|0.063181|0.060253|0.068879|0.091177|0.215561|0.500000| |2.899255|5.399664|3.242387|3.373328|3.335343|3.174548|3.065276|3.089938|2.767347|0.071935|3.037057|2.772862|2.821276|2.557130|2.459649|2.580363|2.858655|3.018978|5.667145|3.533167|0.091306|4.927075|5.639648|8.878424|17.753503|8.928046|5.632409|220.035283|3.259583|2.233782|3.214823|2.843601|2.592395|2.665435|0.091589|0.072598|0.073819|0.091622|0.089875|0.082897|0.078456|0.066311|0.062472|0.067147|0.079724|0.124067|0.214325|0.500000| |3.270755|7.211738|4.708380|4.144926|4.208988|4.885729|5.889253|5.736358|5.418522|0.120870|7.069738|6.562793|5.999126|4.860567|3.967457|3.774875|4.239830|5.406409|9.420703|6.827697|0.143233|8.897323|5.650483|4.960119|5.647337|8.957016|17.790387|221.479993|6.892286|4.306944|6.048968|4.725339|4.237068|4.621658|0.092492|0.081059|0.082819|0.097608|0.099445|0.121838|0.163205|0.126374|0.094701|0.088718|0.103708|0.124131|0.107649|0.124416|0.500000| |2.400356|5.164581|3.048821|2.594968|2.582579|3.000871|3.773423|3.834968|4.925815|0.116477|5.877177|9.222606|7.277004|7.116634|4.806735|3.891586|3.902509|4.876254|7.450801|4.245560|0.101978|3.504915|2.816827|2.445628|2.465754|2.889602|3.570277|91.142091|26.045445|9.528722|8.170319|6.289504|6.721242|9.855718|0.062950|0.062224|0.064977|0.063642|0.063194|0.079026|0.122694|0.238124|0.118191|0.089788|0.090314|0.074262|0.060190|0.060963|0.117482|0.500000| 3909.151884 -16892.063316 5535.303417 -270.484527 -7718.092543 3804.772323 -3913.320220 2.001066 40DCAFFFFFFFFFFD 44F76B1543A2992E 44782C790C02AEA3 4231EEC815000005 B389B604819B87C2 44A1995CDC66FF0C