Version2.4 2021-05-28T22:19:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 21-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccccc1c2c(c(n(n2)c3nc(cs3)c4ccccc4)c5ccccc5OC)Br C22843093 RHF 6-31G(d) (6D,7F) COc1ccccc1c2c(c(n(n2)c3nc(cs3)c4ccccc4)c5ccccc5OC)Br C01[X(C26H20Br1N3O2S1)] 153 C1 554 COc1ccccc1c1c(Br)c(nn1c1scc(n1)c1ccccc1)c1ccccc1OC COc1ccccc1c1c(Br)c(nn1c1scc(n1)c1ccccc1)c1ccccc1OC COc1ccccc1c2nn(c3scc(n3)c4ccccc4)c(c2Br)c5ccccc5OC InChIKey=HTZOEDCYWVSHAE-UHFFFAOYSA-N InChI=1S/C26H20BrN3O2S/c1-31-21-14-8-6-12-18(21)24-23(27)25(19-13-7-9-15-22(19)32-2)30(29-24)26-28-20(16-33-26)17-10-4-3-5-11-17/h3-16H,1-2H3 InChI=1/C26H20BrN3O2S/c1-31-21-14-8-6-12-18(21)24-23(27)25(19-13-7-9-15-22(19)32-2)30(29-24)26-28-20(16-33-26)17-10-4-3-5-11-17/h3-16H,1-2H3 COc1ccccc1c2c(c(n(n2)c3nc(cs3)c4ccccc4)c5ccccc5OC)Br C01[X(C26H20Br1N3O2S1)] 153 C01 554 COc1ccccc1c1c(Br)c(nn1c1scc(n1)c1ccccc1)c1ccccc1OC CO[C]1[CH][CH][CH][CH][C]1[C]1[C]([C]([N][N]1[C]1SC=[C]([N]=1)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][C]1OC)Br CO[C]1[CH][CH][CH][CH][C]1[C]2[N]N([C]([C]2Br)[C]3[CH][CH][CH][CH][C]3OC)c4scc(n4)[C]5[CH][CH][CH][CH][CH]5 InChIKey=HTZOEDCYWVSHAE-UHFFFAOYSA-N InChI=1S/C26H20BrN3O2S/c1-31-21-14-8-6-12-18(21)24-23(27)25(19-13-7-9-15-22(19)32-2)30(29-24)26-28-20(16-33-26)17-10-4-3-5-11-17/h3-16H,1-2H3 InChI=1/C26H20BrN3O2S/c1-31-21-14-8-6-12-18(21)24-23(27)25(19-13-7-9-15-22(19)32-2)30(29-24)26-28-20(16-33-26)17-10-4-3-5-11-17/h3-16H,1-2H3 4029.2925082849 -4276.6384836 1-A 18520.6623 132 422 554 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.06014 -91.98205 -64.47086 -58.61000 -58.60800 -58.60787 -20.59731 -20.58236 -15.65472 -15.58711 -15.56683 -11.34853 -11.31288 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45 46 47 48 49 50 51 52 53 6 8 6 6 6 6 6 6 6 6 6 7 7 6 7 6 6 16 6 6 6 6 6 6 6 6 6 6 6 6 8 6 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 78.91834 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 12915.7815 23582.4311 31845.3830 0.99972 0.02342 -0.00138 -0.02342 0.99972 -0.00160 0.00134 0.00163 1.00000 1 0.00671 0.00367 0.00272 0.13973 0.07653 0.05667 17.82 32.55 38.56 41.30 49.35 56.76 64.50 80.07 105.79 127.98 129.40 145.61 159.23 183.28 213.08 250.90 254.96 311.99 321.46 340.11 361.18 384.54 405.71 410.29 425.77 445.51 459.95 489.00 514.17 518.71 618.42 648.56 652.93 685.67 700.00 745.51 763.92 786.13 798.90 839.65 861.54 898.64 900.28 916.87 937.19 976.09 992.10 1027.88 1039.16 1089.62 1098.47 1104.08 1109.10 1135.96 1189.57 1208.32 1216.58 1224.76 1228.71 1248.96 1254.79 1261.67 1275.05 1314.09 1377.77 1392.83 1396.07 1399.74 1508.07 1511.79 1542.66 1546.60 1551.40 1567.84 1588.95 1595.53 1598.47 1621.99 1625.50 1645.78 1647.65 1665.57 1686.29 1695.23 1705.31 1715.01 1749.74 1750.80 1751.96 1780.53 1789.85 1830.57 1861.04 1862.34 1878.53 1894.42 1895.73 1906.90 1915.53 1930.98 1931.51 1938.70 2017.49 2031.24 2063.64 2070.68 2078.72 2093.11 2142.79 2157.90 2241.36 2317.63 2319.86 2326.83 2338.36 2359.66 2370.80 2372.99 2375.68 2384.38 2388.73 2392.05 2406.27 2450.61 2478.18 2533.41 2541.90 2567.51 2576.60 2577.72 2608.56 2608.98 2612.34 4620.02 4624.89 4711.80 4719.19 4794.84 4810.01 4826.57 4836.31 4841.77 4842.67 4858.15 4861.70 4866.20 4873.11 4884.37 4887.95 4898.89 4906.21 4907.76 4977.69 0.434961 0.462096 0.463040 0.372002 -4276.203522 -4276.176388 -4276.175443 -4276.266481 3.053429D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE COc1ccccc1c2c(c(n(n2)c3nc(cs3)c4ccccc4)c5ccccc5OC)Br C22843093 RHF 6-31G(d) (6D,10F) C1 517.045960 |X|Y|Z| 105.933947 76.407522 38.222154 67.633544 28 6 7 16 24 3 1 |36.858105| |13.616876|73.516695| |8.007334|25.176284|36.858105| |6.706279|14.051012|13.741739|36.858105| |4.510500|9.260722|7.934732|13.726822|36.858105| |3.789425|8.206034|6.841788|7.916120|13.801125|36.858105| |3.994264|9.414996|7.941319|6.892886|7.987797|13.735565|36.858105| |5.266371|14.540240|13.619094|7.899616|6.862041|7.886417|13.758845|36.858105| |4.616235|12.276707|7.593038|5.044588|4.474087|5.058642|7.678786|12.855248|36.858105| |4.459975|10.861921|5.769523|4.123315|3.613469|3.889293|5.192061|7.265485|13.399388|36.858105| |3.543463|8.018018|4.244960|3.264655|2.961743|3.219324|4.154153|5.181566|8.558506|14.026738|36.858105| |3.292754|7.546515|4.195405|3.265654|3.038223|3.399382|4.496653|5.390572|9.012064|8.820795|13.978495|53.358707| |3.706547|9.016677|5.404782|4.039541|3.775220|4.366394|6.286868|7.878717|14.715148|8.564895|8.482572|19.306027|53.358707| |2.711902|5.902955|3.291733|2.707000|2.577857|2.874942|3.609682|4.011088|5.560769|5.387239|7.622123|18.548641|11.030520|36.858105| |2.591200|5.563337|3.101848|2.602684|2.487769|2.747587|3.356410|3.667327|4.702473|4.294394|5.365210|11.080284|9.139474|15.033144|53.358707| |2.183236|4.534413|2.538851|2.200745|2.135927|2.348604|2.773400|2.927398|3.550143|3.355940|4.093465|7.346108|6.275437|8.691402|18.763049|36.858105| |2.028635|4.172843|2.341786|2.041537|1.993066|2.199032|2.588525|2.705572|3.290212|3.243826|4.049026|6.852830|5.592093|7.912179|11.298160|14.151814|36.858105| |2.242900|4.688192|2.630631|2.244783|2.177631|2.424082|2.933886|3.117731|4.003784|4.161641|5.661849|9.449735|6.777832|10.968024|10.166966|7.517004|11.030513|388.023441| |2.007589|4.088701|2.289796|2.030262|1.979802|2.149444|2.464184|2.567708|2.962845|2.762867|3.193335|5.409676|5.010817|5.350353|10.536112|12.861900|7.528098|33.951867|36.858105| |2.098826|4.277680|2.409844|2.153599|2.102263|2.270093|2.575336|2.673992|2.997516|2.704056|3.008219|5.095754|5.046976|4.636357|9.072885|7.663036|5.095350|27.282095|13.687863|36.858105| |1.893523|3.774823|2.125567|1.942190|1.905513|2.030934|2.242349|2.303758|2.502800|2.279822|2.479345|4.019951|4.035104|3.469614|6.120998|5.064057|3.871819|21.564376|7.905510|13.756553|36.858105| |1.684671|3.314589|1.858617|1.709855|1.681019|1.785288|1.955758|2.002702|2.176165|2.028877|2.219167|3.509298|3.442094|3.035849|5.111897|4.460086|3.664867|20.027388|6.827330|7.926714|13.756724|36.858105| |1.636247|3.223831|1.801394|1.645741|1.615894|1.724064|1.904818|1.956122|2.161898|2.052527|2.289443|3.605315|3.429028|3.210608|5.334593|5.044961|4.317256|22.248102|7.897365|6.879880|7.956811|13.743003|36.858105| |1.763029|3.519766|1.964451|1.768201|1.730396|1.862882|2.096082|2.167410|2.456724|2.345279|2.685465|4.319915|3.986664|4.066074|6.966885|7.599548|6.268517|28.705695|13.678232|7.949287|6.892899|7.937572|13.775046|36.858105| |3.001860|6.306656|3.279843|2.660505|2.436076|2.597494|3.167937|3.734365|5.169813|7.417099|12.864856|10.258574|7.070940|6.111576|6.146042|3.777925|3.967680|40.407529|2.973287|2.716221|2.280696|2.097635|2.208562|2.596351|36.858105| |2.687949|5.481534|2.924991|2.445376|2.277972|2.434627|2.910294|3.302254|4.263523|5.878289|7.679418|7.261832|5.623300|4.596985|4.849513|3.151315|3.424151|34.404978|2.548036|2.329152|1.997415|1.864835|1.970643|2.286710|13.751302|36.858105| |2.334269|4.597168|2.440290|2.096777|1.962900|2.071253|2.402676|2.671733|3.269309|4.174991|5.061251|5.401122|4.373105|3.694097|4.114581|2.795421|3.083741|29.128867|2.318784|2.105168|1.836474|1.744246|1.859225|2.139444|7.890519|13.741279|36.858105| |2.232986|4.342365|2.266910|1.956261|1.820088|1.900740|2.183533|2.438707|2.959864|3.659101|4.479623|5.004871|4.044825|3.574394|4.107201|2.838844|3.118049|28.014364|2.380994|2.144532|1.879368|1.799929|1.932403|2.224244|6.871694|7.991655|13.799836|36.858105| |2.400774|4.711939|2.415812|2.057674|1.894192|1.971006|2.280569|2.591624|3.208766|3.942510|5.048745|5.708391|4.480608|4.148331|4.797678|3.264727|3.504137|30.876162|2.713038|2.431798|2.107312|2.004959|2.153631|2.503671|7.900845|6.885259|7.906924|13.725428|36.858105| |2.788470|5.673172|2.880937|2.382770|2.171724|2.275397|2.699329|3.151975|4.126050|5.265974|7.599952|8.041170|5.848208|5.561162|6.084267|3.870122|4.024050|37.314821|3.098678|2.794435|2.359432|2.192942|2.330573|2.746607|13.600223|7.925731|6.834443|7.938247|13.745406|36.858105| |2.950167|6.054763|3.018347|2.477831|2.236052|2.326109|2.757748|3.264280|4.269483|5.050677|6.935579|8.507293|6.298442|6.120493|7.218269|4.396668|4.244375|35.758093|3.552050|3.241547|2.696623|2.465975|2.594765|3.068688|8.196759|5.298425|4.616404|5.210383|7.898599|14.199668|73.516695| |2.604415|5.143573|2.570752|2.174985|1.973897|2.029827|2.341347|2.705041|3.325120|3.718059|4.598361|6.032327|4.889193|4.658541|6.112753|4.044298|3.862279|29.231231|3.490672|3.181347|2.720201|2.538842|2.688944|3.131719|5.245517|3.982125|3.783139|4.510435|6.714010|7.994360|24.159808|36.858105| |4.854485|10.347403|5.223669|4.016033|3.436751|3.481525|4.195892|5.441784|6.452076|10.197297|6.591869|6.500616|6.430139|3.579525|4.140181|2.547429|2.513110|22.016199|2.186232|2.148245|1.875080|1.701295|1.719346|1.922227|5.553494|5.321957|4.087416|3.509026|3.565205|4.292807|6.977317|3.113914|2539.412838| |17.562596|16.438879|6.878111|6.662056|4.524357|3.678721|3.721499|4.644826|3.984870|3.704174|3.073089|4.028195|4.573239|2.507768|3.338418|2.086665|1.921765|14.791339|1.953671|2.072511|1.893010|1.678790|1.613708|1.720356|2.632305|2.363339|2.081225|2.011167|2.167090|2.489462|4.744665|2.412996|130.281141|0.500000| |17.651015|17.019566|5.892284|4.897665|3.618269|3.186591|3.425174|4.436692|4.259962|4.384501|3.598421|4.444405|4.791080|2.712611|3.521816|2.188387|2.039345|16.039697|2.010267|2.084412|1.881413|1.684092|1.644213|1.774293|3.141955|2.786187|2.445715|2.374991|2.582221|2.989994|5.664536|2.835258|166.117919|0.300139|0.500000| |17.566999|16.463267|7.177531|6.728308|4.614400|3.797492|3.883600|4.896916|4.200231|4.166574|3.286521|4.093891|4.559215|2.490377|3.202278|2.010642|1.895796|15.018551|1.845425|1.912500|1.733763|1.556562|1.519530|1.635304|2.835205|2.619130|2.287573|2.159300|2.273085|2.595672|4.745951|2.359062|168.914364|0.298718|0.299793|0.500000| |7.429962|12.593568|8.894861|17.760542|8.937797|5.650065|4.965875|5.622219|4.098962|3.558722|2.892613|3.887246|4.621026|2.416388|3.190537|2.009363|1.867441|14.452334|1.875579|1.991740|1.819650|1.612578|1.548777|1.650497|2.429977|2.245521|1.958672|1.845754|1.941303|2.218397|4.111796|2.064789|123.552414|0.228831|0.145477|0.216021|0.500000| |3.910220|7.472368|5.653758|8.947250|17.711447|8.926752|5.662183|4.945917|3.571837|3.011405|2.538995|3.532826|4.249552|2.257445|2.992126|1.922605|1.801903|13.832278|1.805159|1.919462|1.765497|1.569132|1.504372|1.595958|2.144925|2.027842|1.775779|1.655331|1.714264|1.937123|3.538209|1.783307|100.068973|0.112470|0.088995|0.113257|0.216985|0.500000| |3.131853|6.511342|4.936688|5.631687|8.907259|17.728927|8.901431|5.625778|4.123063|3.307815|2.844037|4.116977|5.115423|2.641556|3.460608|2.221873|2.097046|16.258196|2.051888|2.163496|1.954722|1.729809|1.670372|1.794728|2.351477|2.235872|1.926065|1.768308|1.819997|2.074028|3.747457|1.859457|101.851091|0.085434|0.075098|0.087796|0.124204|0.214302|0.500000| |3.341043|7.616293|5.657867|4.963585|5.666282|8.907638|17.732703|8.986075|7.167388|5.014471|4.261889|6.539605|9.077382|3.934901|4.907030|2.997397|2.828623|23.046783|2.622436|2.705293|2.329994|2.036530|1.999298|2.221086|3.254293|3.016161|2.476660|2.233295|2.318695|2.741984|4.927389|2.344303|132.561727|0.086668|0.082533|0.090262|0.107764|0.124265|0.214434|0.500000| |1.822676|3.689156|2.073135|1.836003|1.803486|1.979672|2.286705|2.360396|2.791488|2.775225|3.364139|5.386854|4.565562|5.509840|7.791392|8.735638|17.819467|55.234839|6.509460|4.471524|3.621811|3.616032|4.466022|6.469827|3.397973|3.056001|2.849917|2.907096|3.191307|3.485315|6.381976|3.399726|76.029996|0.048195|0.050954|0.047664|0.047006|0.045746|0.052972|0.069180|0.500000| |2.347376|4.873418|2.764919|2.444016|2.377527|2.579772|2.964869|3.099429|3.475131|3.028511|3.321548|5.801578|6.017118|5.113476|10.346011|7.121211|4.769695|27.688698|8.933619|17.755839|8.912109|5.642490|4.958589|5.656703|2.888858|2.445788|2.171156|2.187100|2.482799|2.917039|6.073199|3.250025|80.030205|0.064499|0.064198|0.058855|0.062187|0.059664|0.067578|0.086131|0.112218|0.500000| |1.912965|3.791147|2.143293|1.980896|1.947467|2.059637|2.242798|2.294194|2.436848|2.194735|2.336713|3.749382|3.867534|3.114880|5.335374|4.126785|3.260862|19.114652|5.636093|8.938199|17.714811|8.914921|5.651599|4.962138|2.129828|1.873652|1.720176|1.752108|1.954155|2.186928|4.432385|2.505907|62.042949|0.053738|0.052509|0.048531|0.051787|0.050386|0.055134|0.064044|0.084559|0.215396|0.500000| |1.573341|3.061798|1.717525|1.597558|1.574485|1.660452|1.795538|1.830588|1.960802|1.833310|1.980377|3.078613|3.046233|2.596645|4.236073|3.563025|3.045693|17.287099|4.928036|5.639163|8.905816|17.714656|8.904721|5.644728|1.880704|1.689165|1.590822|1.641539|1.814465|1.963402|3.891145|2.265915|53.176838|0.043808|0.043672|0.040514|0.042133|0.041142|0.044890|0.051631|0.084403|0.124053|0.214612|0.500000| |1.504868|2.937271|1.639030|1.507242|1.482134|1.574979|1.726564|1.768267|1.942279|1.864652|2.071154|3.195773|3.030037|2.796537|4.464965|4.108682|3.758185|19.979786|5.631164|4.955295|5.651024|8.906145|17.713231|8.937624|2.028280|1.835024|1.754137|1.830940|2.021787|2.147081|4.186444|2.464121|54.032853|0.041229|0.042103|0.039040|0.039594|0.038540|0.042555|0.050244|0.112046|0.107615|0.124129|0.214514|0.500000| |1.689958|3.360347|1.870467|1.682543|1.646160|1.772550|1.995989|2.065306|2.357141|2.296700|2.661985|4.198578|3.781828|3.970765|6.387171|6.990537|6.893742|30.403457|8.883682|5.644063|4.962860|5.656004|8.962978|17.720390|2.644630|2.357291|2.236790|2.342875|2.622291|2.819889|5.475544|3.158174|64.627665|0.045513|0.047433|0.043818|0.043678|0.042219|0.047507|0.058931|0.225669|0.124161|0.107689|0.124376|0.216889|0.500000| |2.715407|5.575379|3.061871|2.570791|2.424009|2.624063|3.157694|3.524085|4.482634|6.160318|7.154779|6.990156|5.718713|4.287235|4.553644|2.953058|3.191367|31.764692|2.408777|2.228163|1.918562|1.785091|1.872930|2.157233|8.972198|17.733616|8.915528|5.669256|4.959712|5.648294|7.618092|3.330379|197.793549|0.066091|0.076613|0.074756|0.064920|0.059728|0.067084|0.091835|0.079529|0.065433|0.050310|0.045073|0.048455|0.061384|0.500000| |2.151687|4.182705|2.250110|1.966803|1.859797|1.962033|2.245087|2.449920|2.907116|3.605102|4.124089|4.579828|3.854504|3.154906|3.590241|2.476959|2.738618|25.141374|2.089847|1.908051|1.683176|1.608152|1.711717|1.949760|5.627553|8.904801|17.735230|8.905478|5.628194|4.933340|6.512288|3.127839|125.638078|0.053563|0.062141|0.059380|0.051224|0.047096|0.051132|0.064423|0.071648|0.054476|0.043974|0.041004|0.045173|0.056711|0.214677|0.500000| |2.013321|3.850158|2.018392|1.769593|1.654949|1.719549|1.946453|2.146654|2.537277|3.042134|3.575477|4.157518|3.466616|3.021281|3.578966|2.529941|2.780401|23.870196|2.171595|1.960057|1.742404|1.687424|1.816286|2.067004|4.951136|5.665259|8.931456|17.714240|8.952236|5.656707|7.472351|3.913426|101.832742|0.050841|0.059475|0.054385|0.046742|0.042178|0.044752|0.055209|0.073752|0.055030|0.045206|0.043053|0.048307|0.060839|0.124350|0.214378|0.500000| |2.242441|4.330350|2.212418|1.907551|1.756786|1.814432|2.072011|2.338369|2.826134|3.339515|4.100994|4.905131|3.976459|3.674536|4.462240|3.114811|3.301387|27.128882|2.664351|2.387952|2.096020|2.016012|2.174121|2.505439|5.621511|4.962438|5.647311|8.939006|17.767385|8.894059|12.561701|7.463919|104.049068|0.056946|0.067395|0.058724|0.050443|0.044483|0.046728|0.058254|0.085104|0.066887|0.053925|0.050881|0.057112|0.073198|0.107707|0.124185|0.217171|0.500000| |2.287311|4.498696|2.304319|1.978864|1.824714|1.892464|2.171890|2.451529|2.979354|3.286349|4.088300|5.506193|4.449234|4.522263|5.982122|4.246574|4.223430|30.869322|3.661426|3.204554|2.751321|2.631112|2.868109|3.393806|4.778014|3.808428|3.748250|4.588931|6.733197|7.054746|16.445115|17.570552|94.379775|0.059328|0.068129|0.058334|0.052110|0.046068|0.048688|0.061216|0.105604|0.088203|0.069241|0.064963|0.073714|0.097974|0.088531|0.086835|0.113335|0.223294|0.500000| |2.589940|4.975979|2.452152|2.093317|1.887193|1.916180|2.181270|2.522700|3.027992|3.439444|4.059951|5.102171|4.285976|3.769709|4.910431|3.288147|3.187286|24.334670|2.920612|2.717979|2.387932|2.249240|2.360895|2.678325|4.722055|3.770565|3.714902|4.553452|6.689087|6.982787|16.446114|17.568713|104.025157|0.066486|0.079813|0.065508|0.055867|0.047645|0.048760|0.060058|0.079970|0.077208|0.062031|0.056686|0.060979|0.075174|0.087763|0.086164|0.112735|0.224662|0.298608|0.500000| 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