Version2.4 2021-05-20T08:57:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cn1ccnc1Sc2ccc(cc2NC(=O)c3cc(c(c(c3)OC)Br)OC)F C58157936 RHF 6-31G(d) (6D,7F) Cn1ccnc1Sc2ccc(cc2NC(=O)c3cc(c(c(c3)OC)Br)OC)F C01[X(C19H17Br1F1N3O3S1)] 129 C1 473 COc1cc(cc(c1Br)OC)C(=O)Nc1cc(F)ccc1Sc1nccn1C COc1cc(cc(c1Br)OC)C(=O)Nc1cc(F)ccc1Sc1nccn1C COc1cc(cc(OC)c1Br)C(=O)Nc2cc(F)ccc2Sc3nccn3C InChIKey=DOXASPVWVNJTIQ-UHFFFAOYSA-N InChI=1S/C19H17BrFN3O3S/c1-24-7-6-22-19(24)28-16-5-4-12(21)10-13(16)23-18(25)11-8-14(26-2)17(20)15(9-11)27-3/h4-10H,1-3H3,(H,23,25) InChI=1/C19H17BrFN3O3S/c1-24-7-6-22-19(24)28-16-5-4-12(21)10-13(16)23-18(25)11-8-14(26-2)17(20)15(9-11)27-3/h4-10H,1-3H3,(H,23,25)/f/h23H Cn1ccnc1Sc2ccc(cc2NC(=O)c3cc(c(c(c3)OC)Br)OC)F C01[X(C19H17Br1F1N3O3S1)] 129 C01 473 COc1cc(cc(c1Br)OC)C(=O)Nc1cc(F)ccc1Sc1nccn1C CO[C]1[CH][C]([CH][C]([C]1Br)OC)C(=O)N[C]1[CH][C]([CH][CH][C]1S[C]1[N][CH]=C[N]1C)F CO[C]1[CH][C]([CH][C](OC)[C]1Br)C(=O)N[C]2[CH][C](F)[CH][CH][C]2S[C]3[N]C=CN3C InChIKey=DOXASPVWVNJTIQ-UHFFFAOYSA-N InChI=1S/C19H17BrFN3O3S/c1-24-7-6-22-19(24)28-16-5-4-12(21)10-13(16)23-18(25)11-8-14(26-2)17(20)15(9-11)27-3/h4-10H,1-3H3,(H,23,25) InChI=1/C19H17BrFN3O3S/c1-24-7-6-22-19(24)28-16-5-4-12(21)10-13(16)23-18(25)11-8-14(26-2)17(20)15(9-11)27-3/h4-10H,1-3H3,(H,23,25)/f/h23H 3241.6059238970 -4184.1453532 1-A 16662.1964 118 355 473 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.04847 -91.97714 -64.45940 -58.59891 -58.59688 -58.59680 -26.31780 -20.59421 -20.59330 -20.54226 -15.64842 -15.61108 -15.56940 -11.36939 -11.33940 -11.33189 -11.31785 -11.31667 -11.31561 -11.29493 -11.28224 -11.28063 -11.27973 -11.27923 -11.27603 -11.26751 -11.25984 -11.25740 -11.24277 -11.23628 -11.23496 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 8227.4183 24539.4285 31360.2105 0.99948 -0.03210 0.00229 0.03207 0.99943 0.01012 -0.00261 -0.01004 0.99995 1 0.01053 0.00353 0.00276 0.21936 0.07354 0.05755 13.09 36.69 44.15 64.84 72.74 77.01 85.15 94.53 132.00 135.27 144.32 184.21 216.76 220.52 246.31 251.82 282.43 295.32 327.92 343.89 388.87 407.14 412.84 435.59 460.78 462.81 525.50 526.38 553.18 563.72 597.34 647.87 654.41 709.64 747.89 777.27 800.02 815.66 882.50 894.51 936.03 989.78 996.15 1002.42 1008.18 1016.28 1042.52 1075.21 1133.09 1171.29 1176.88 1218.25 1237.43 1238.77 1299.78 1322.31 1421.71 1437.67 1444.47 1454.76 1456.58 1483.31 1519.20 1556.41 1569.34 1631.49 1650.99 1653.51 1717.96 1735.04 1755.81 1782.72 1800.59 1804.25 1809.93 1827.71 1827.82 1858.23 1860.87 1869.38 1889.37 1921.61 1943.74 1980.06 1998.32 2047.50 2057.63 2070.36 2157.23 2164.73 2220.63 2274.45 2281.25 2299.26 2340.96 2353.83 2359.59 2365.03 2376.31 2377.05 2378.74 2379.76 2383.45 2386.93 2389.07 2468.82 2491.56 2560.81 2565.31 2579.45 2603.00 2815.93 4630.52 4643.46 4663.55 4727.84 4747.83 4770.27 4802.51 4803.03 4811.71 4878.16 4908.92 4914.51 4957.36 4962.83 4993.48 5012.49 5590.56 0.363594 0.388851 0.389795 0.303818 -4183.781759 -4183.756503 -4183.755558 -4183.841535 2.883683D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE Cn1ccnc1Sc2ccc(cc2NC(=O)c3cc(c(c(c3)OC)Br)OC)F C58157936 RHF 6-31G(d) (6D,10F) C1 465.015803 |X|Y|Z| 64.314557 22.699152 109.595992 54.288086 20 6 7 16 16 3 1 |36.858105| |13.139401|53.358707| |7.610655|18.971006|36.858105| |5.319741|11.925323|14.097094|36.858105| |5.289581|11.801344|8.572129|13.966123|53.358707| |7.546759|19.151848|8.758288|8.979029|20.001855|36.858105| |5.831320|9.368234|4.893117|4.956133|9.555945|10.764670|388.023441| |4.947682|7.305808|4.140480|4.155330|7.279317|6.881631|75.665140|36.858105| |4.978790|6.441418|3.674453|3.478172|5.574485|5.209220|49.553260|13.721951|36.858105| |3.880384|5.033648|3.079623|2.947669|4.541072|3.931956|33.520025|7.871805|13.798836|36.858105| |3.290768|4.522230|2.888979|2.872955|4.444848|3.639754|29.917420|6.953702|8.101446|13.837146|36.858105| |3.252623|4.745275|3.073859|3.193639|5.124393|4.042967|33.176747|7.903994|6.887616|7.854731|13.845009|36.858105| |3.815624|5.853075|3.656304|3.893323|6.752848|5.455714|48.285506|13.520964|7.874864|6.764652|7.978227|13.674651|36.858105| |3.424743|5.546565|3.643911|4.172706|7.609015|5.437706|44.399498|7.886289|5.170745|4.524639|5.173836|7.800206|13.658948|53.358707| |2.771336|4.390629|3.030183|3.496352|5.919059|4.026506|30.973357|5.124724|3.894756|3.675212|4.368130|6.366052|7.670829|18.962710|36.858105| |2.491310|3.821576|2.652265|2.967921|4.776589|3.343590|25.708015|4.452533|3.638815|3.654185|4.595737|6.746107|6.577217|11.448529|15.895039|73.516695| |2.522421|4.048737|2.885734|3.440114|5.754415|3.692874|27.175910|3.960668|3.119087|2.897936|3.261170|4.251674|5.036339|10.662528|12.643686|14.377181|36.858105| |2.136347|3.330729|2.389437|2.770456|4.417884|2.918717|21.724113|3.180149|2.634624|2.515818|2.837752|3.556560|3.906221|7.153380|7.779303|12.246902|13.763003|36.858105| |1.947831|3.028808|2.207749|2.564472|3.989071|2.609471|19.021714|2.672192|2.260880|2.148383|2.362545|2.841994|3.113490|5.408451|5.090784|8.173711|7.943405|13.728145|36.858105| |2.019426|3.189140|2.361541|2.801950|4.338984|2.756038|19.486600|2.621609|2.207390|2.059942|2.217752|2.632732|2.959590|5.138151|4.467684|6.843893|6.903489|7.936939|13.683871|36.858105| |2.336465|3.803047|2.838865|3.503651|5.584197|3.378766|23.118019|3.009392|2.469561|2.254731|2.403522|2.880666|3.369411|6.067035|5.006052|7.154977|7.948517|6.846667|7.877844|13.691573|36.858105| |2.684334|4.457627|3.257736|4.087227|6.980322|4.145218|28.557783|3.801173|2.983815|2.692654|2.910956|3.635054|4.453502|8.937213|7.487700|9.439894|13.743082|7.894390|6.824143|7.912265|13.683296|36.858105| |2.325524|3.808236|2.914767|3.638661|5.572326|3.313239|21.801421|2.733167|2.282050|2.067644|2.158039|2.516207|2.932059|5.005879|3.852113|5.694130|5.228324|4.627483|5.279688|8.201175|14.257170|7.926426|73.516695| |2.672750|4.525331|3.560132|4.669975|7.062384|3.957851|24.384543|2.926083|2.430704|2.161267|2.215199|2.556550|3.037092|5.080379|3.652565|5.359902|4.537530|3.796681|3.974061|5.251659|8.014457|6.770564|24.128975|36.858105| |1.742193|2.703335|2.024730|2.351627|3.496480|2.261055|15.844508|2.106102|1.827862|1.716439|1.819312|2.088811|2.298088|3.759049|3.097885|4.982785|4.100966|4.600129|6.696335|10.101918|6.696615|4.592817|11.436996|4.386317|2539.412838| |1.716812|2.621339|1.912022|2.175789|3.308855|2.209175|16.188332|2.290374|1.989429|1.917238|2.102604|2.468085|2.624642|4.329529|3.928180|6.734111|5.226861|7.934028|14.250563|8.186371|5.276002|4.616219|7.284894|3.206567|218.517553|73.516695| |1.626940|2.448809|1.771390|1.981761|3.000415|2.044813|15.207175|2.212483|1.950969|1.914809|2.126181|2.482067|2.558719|4.103210|3.759054|6.873648|4.543291|6.779798|8.022537|5.250168|3.975864|3.794024|5.704038|2.659110|149.061096|24.143987|36.858105| |2.751129|3.740908|2.467723|2.452014|3.679336|2.929489|23.144243|4.686725|5.347753|8.199193|14.375293|8.233417|5.313692|5.452460|3.677899|7.232267|2.849232|2.574464|2.169462|2.017633|2.142572|2.531011|3.432662|1.960060|57.233312|3.501752|2.025475|97.533100| |17.655521|12.454437|5.760096|4.519782|6.544927|6.938294|46.046920|5.065658|5.183154|3.901322|3.238706|3.181011|3.766620|4.585717|2.718035|4.337893|2.481245|2.115138|1.931866|1.998199|2.298046|2.626453|4.057630|2.599700|58.822141|3.036370|1.621015|6.066727|0.500000| |17.596509|12.368817|6.242285|4.663731|6.365762|6.336811|38.044368|5.271086|5.763688|4.560165|3.740131|3.563738|4.046801|4.720469|2.807771|4.568699|2.491350|2.118705|1.911393|1.953440|2.234652|2.587626|3.892390|2.466261|57.099401|3.006454|1.618835|6.992561|0.300016|0.500000| |17.631772|12.551856|7.237062|4.881445|6.124082|5.711641|31.770951|3.867390|3.919116|3.240522|2.811268|2.771036|3.156939|3.958737|2.431983|3.926815|2.257922|1.941142|1.794483|1.871592|2.151177|2.417970|3.863971|2.506664|55.894650|2.835528|1.510007|5.452809|0.301298|0.300233|0.500000| |6.840838|12.151314|17.821206|8.607861|7.921798|5.964028|27.929997|3.475602|3.231898|2.793223|2.612618|2.716960|3.109746|4.164565|2.621609|4.174550|2.507008|2.125587|1.983801|2.114163|2.490184|2.787668|4.576623|3.089596|62.965683|3.097813|1.623719|5.135237|0.142895|0.161762|0.211087|0.500000| |4.148598|8.050275|8.727819|17.810396|12.166894|6.070567|28.239239|3.476146|2.961527|2.593506|2.580287|2.879296|3.402564|5.093354|3.306356|5.041416|3.373944|2.758094|2.603863|2.895576|3.639471|4.093644|6.929530|5.130710|83.789376|3.933403|1.996530|5.065381|0.100609|0.104397|0.110175|0.193893|0.500000| |5.704360|6.688919|3.697663|3.370721|5.273869|5.085472|48.031628|8.968289|17.743787|8.965282|5.719969|4.961807|5.627228|5.714956|3.277659|5.422061|2.749722|2.355271|2.065564|2.042360|2.283591|2.696151|3.823875|2.315379|58.596435|3.257709|1.788848|9.652768|0.176922|0.184270|0.122648|0.091678|0.079274|0.500000| |3.584329|4.473024|2.779806|2.617185|3.918846|3.359691|27.720028|5.600493|8.842896|17.757237|8.929334|5.620878|4.898946|4.908160|3.055958|5.467118|2.493877|2.211863|1.920539|1.846221|2.001201|2.338624|3.298260|1.937634|53.267564|3.087996|1.742676|16.684260|0.100644|0.118105|0.085424|0.071715|0.064651|0.213208|0.500000| |2.803299|4.125632|2.769639|2.930957|4.612456|3.478300|27.352759|5.619511|4.971083|5.641658|8.997754|17.854782|8.862651|9.584161|6.962210|15.604614|4.508180|3.886578|3.034238|2.736505|2.929861|3.676000|4.475053|2.502024|73.330603|4.708018|2.712677|16.913368|0.075775|0.084095|0.067918|0.068784|0.075383|0.107868|0.124606|0.500000| |3.688024|6.229845|4.054214|4.809434|9.642924|6.627232|53.977402|7.552776|4.879494|4.051119|4.315358|5.777617|9.396791|26.080771|9.440391|10.880005|7.604337|5.004944|3.992160|3.997429|4.996643|7.614593|7.452161|4.401083|99.214918|5.609785|2.902879|7.678435|0.101643|0.100098|0.086567|0.092119|0.117382|0.115533|0.091847|0.143798|0.500000| |2.029326|3.105770|2.209382|2.504963|3.944698|2.680279|20.319747|3.088653|2.611922|2.555066|2.941720|3.688012|3.852626|6.681673|7.366113|13.920138|8.999356|17.817013|8.864693|5.635164|4.946615|5.654770|6.530717|3.143847|129.807314|12.575641|7.532837|6.118555|0.055930|0.056558|0.051220|0.055082|0.068732|0.064421|0.062602|0.115990|0.123438|0.500000| |3.122141|5.419564|3.984726|5.289244|9.775515|5.285326|33.871115|4.309697|3.292550|2.892224|3.067990|3.811940|4.888158|9.775886|6.841646|8.637067|8.877837|5.624866|4.931839|5.641911|8.919268|17.778569|12.704679|7.622561|130.157025|6.515861|3.137379|5.886397|0.083878|0.082536|0.077296|0.091688|0.144274|0.082846|0.069257|0.103363|0.259873|0.124404|0.500000| |2.479732|4.111503|3.277474|4.137160|5.882189|3.447837|21.319706|2.559332|2.179453|1.949891|1.981072|2.242071|2.611352|4.209211|3.027108|4.581662|3.634990|3.190587|3.408929|4.421894|5.900857|4.930775|17.033342|17.653331|140.686454|5.107321|2.403659|3.986219|0.067168|0.063244|0.065839|0.081181|0.128295|0.058437|0.049143|0.060949|0.098835|0.075286|0.148089|0.500000| |2.972517|5.107478|3.879080|5.076929|8.349111|4.665952|29.039881|3.290051|2.683054|2.333432|2.360714|2.725384|3.332231|5.592479|3.834083|5.516085|4.622535|3.755620|3.789731|4.765374|7.053597|6.816014|16.410981|17.599710|132.208349|5.436854|2.582124|4.630854|0.081518|0.075022|0.076363|0.091188|0.144267|0.071359|0.057750|0.072735|0.141195|0.087190|0.230117|0.299446|0.500000| |2.826465|4.893919|4.009476|5.572665|8.011658|4.237171|24.675643|3.039111|2.521508|2.251788|2.321289|2.690781|3.185943|5.317003|3.803470|5.589493|4.585729|3.739455|3.778727|4.751717|7.011254|6.737886|16.445073|17.582479|132.230291|5.427624|2.579704|4.618087|0.074630|0.072915|0.073678|0.095963|0.183105|0.066249|0.055913|0.073292|0.126137|0.086923|0.228551|0.299689|0.299681|0.500000| |1.641308|2.471142|1.794974|2.007107|3.018888|2.054118|15.123917|2.244924|1.985787|1.971071|2.219398|2.606492|2.635864|4.206541|3.943680|7.516536|4.613077|6.785606|7.050391|4.768903|3.794854|3.751921|5.448628|2.585916|132.364240|16.431725|17.577043|4.801813|0.045111|0.045682|0.042295|0.045792|0.056311|0.050232|0.049779|0.080749|0.081026|0.226485|0.087038|0.064681|0.069357|0.071223|0.500000| 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