Version2.4 2021-04-30T04:52:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1Br)CNC(=O)c2ccnc(c2)F)F C41069490 RHF 6-31G(d) (6D,7F) c1cc(c(cc1Br)CNC(=O)c2ccnc(c2)F)F C01[X(C13H9Br1F2N2O1)] 78 C1 318 Brc1ccc(c(c1)CNC(=O)c1ccnc(c1)F)F Brc1ccc(c(c1)CNC(=O)c1ccnc(c1)F)F Fc1cc(ccn1)C(=O)NCc2cc(Br)ccc2F InChIKey=BTGHOMALMUHUDQ-UHFFFAOYSA-N InChI=1S/C13H9BrF2N2O/c14-10-1-2-11(15)9(5-10)7-18-13(19)8-3-4-17-12(16)6-8/h1-6H,7H2,(H,18,19) InChI=1/C13H9BrF2N2O/c14-10-1-2-11(15)9(5-10)7-18-13(19)8-3-4-17-12(16)6-8/h1-6H,7H2,(H,18,19)/f/h18H c1cc(c(cc1Br)CNC(=O)c2ccnc(c2)F)F C01[X(C13H9Br1F2N2O1)] 78 C01 318 Brc1ccc(c(c1)CNC(=O)c1ccnc(c1)F)F Br[C]1[CH][CH][C]([C]([CH]1)CNC(=O)[C]1[CH][CH][N][C]([CH]1)F)F F[C]1[CH][C]([CH][CH][N]1)C(=O)NC[C]2[CH][C](Br)[CH][CH][C]2F InChIKey=BTGHOMALMUHUDQ-UHFFFAOYSA-N InChI=1S/C13H9BrF2N2O/c14-10-1-2-11(15)9(5-10)7-18-13(19)8-3-4-17-12(16)6-8/h1-6H,7H2,(H,18,19) InChI=1/C13H9BrF2N2O/c14-10-1-2-11(15)9(5-10)7-18-13(19)8-3-4-17-12(16)6-8/h1-6H,7H2,(H,18,19)/f/h18H 1666.6930349926 -3450.0733662 1-A 9003.7685 81 237 318 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.07101 -64.48246 -58.62198 -58.62011 -58.61998 -26.33467 -26.32581 -20.54582 -15.60841 -15.58545 -11.37645 -11.37372 -11.34413 -11.30747 -11.29495 -11.29239 -11.28866 -11.26834 -11.26720 -11.26687 -11.26583 -11.26119 -11.25297 -9.73076 -7.48006 -7.47116 -7.47109 -3.21902 -3.21471 -3.21466 -3.20432 -3.20431 -1.65148 -1.65043 -1.41564 -1.29802 -1.26157 -1.19751 -1.13118 -1.08739 -1.06918 -1.05610 -0.98647 -0.97383 -0.91640 -0.88932 -0.87225 -0.83802 -0.81621 -0.78929 -0.76236 -0.74278 -0.72891 -0.71734 -0.71255 -0.71239 -0.68422 -0.66860 -0.66380 -0.64134 -0.63914 -0.63398 -0.63030 -0.61992 -0.59744 -0.58076 -0.56979 -0.55844 -0.55115 -0.54018 -0.52703 -0.51069 -0.45982 -0.44354 -0.43881 -0.41960 -0.41165 -0.40588 -0.36562 -0.35949 -0.33761 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.07787 0.11133 0.12223 0.12896 0.16165 0.21653 0.22618 0.25493 0.25576 0.26459 0.28204 0.30329 0.31099 0.31411 0.32319 0.32932 0.35742 0.37632 0.38040 0.38468 0.39543 0.41710 0.42805 0.44627 0.44815 0.46668 0.47294 0.50125 0.52021 0.52073 0.53154 0.55134 0.60889 0.62537 0.64419 0.64852 0.65402 0.65601 0.66136 0.68182 0.68451 0.68797 0.69571 0.71097 0.71750 0.71907 0.73179 0.75080 0.76145 0.76750 0.77978 0.79140 0.79535 0.79933 0.80163 0.81820 0.82994 0.83534 0.85281 0.86296 0.87354 0.87728 0.88391 0.89184 0.90197 0.91340 0.92516 0.95006 0.96195 0.96536 0.99032 1.00684 1.01623 1.02337 1.03825 1.04203 1.05508 1.06123 1.08135 1.09143 1.09807 1.10718 1.11205 1.12169 1.12895 1.14180 1.14486 1.15366 1.17777 1.18936 1.20038 1.21193 1.21874 1.22251 1.22969 1.25342 1.29689 1.30582 1.31837 1.34982 1.37142 1.39306 1.39424 1.41828 1.44187 1.45693 1.46040 1.47341 1.47752 1.48293 1.51286 1.52485 1.53041 1.54375 1.56136 1.60380 1.61860 1.64511 1.65781 1.67172 1.68073 1.68745 1.70638 1.70849 1.72706 1.73167 1.73698 1.75357 1.76434 1.77193 1.80589 1.82059 1.84309 1.86593 1.88638 1.90632 1.93799 1.97230 2.02733 2.04742 2.05336 2.06239 2.06811 2.09263 2.10475 2.10715 2.11133 2.12230 2.12763 2.16203 2.17160 2.20250 2.21906 2.22477 2.23896 2.26020 2.26681 2.26963 2.28070 2.30079 2.31178 2.33598 2.35571 2.37361 2.38906 2.39740 2.41718 2.44340 2.45422 2.46524 2.49294 2.52093 2.53410 2.54280 2.55023 2.56613 2.58974 2.60801 2.62535 2.63779 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0.02582 0.00560 0.00517 0.53805 0.11677 0.10782 17.95 25.72 38.19 82.49 151.95 185.90 201.13 265.62 301.09 354.61 376.51 425.58 460.24 515.21 530.49 584.10 637.77 656.93 695.86 733.07 756.23 803.93 874.65 883.17 954.71 970.31 1008.14 1077.32 1173.16 1180.57 1205.30 1242.75 1258.81 1354.74 1373.08 1398.92 1423.06 1444.90 1502.69 1570.78 1572.36 1587.03 1611.20 1637.18 1691.90 1732.91 1774.83 1786.62 1801.67 1824.24 1885.98 1979.81 1989.15 2018.11 2059.59 2075.03 2099.79 2198.17 2254.81 2259.22 2347.41 2396.27 2402.00 2467.78 2569.10 2571.59 2608.74 2626.21 2803.60 4701.64 4800.83 4879.19 4888.93 4902.18 4906.36 4912.11 4934.66 5624.83 0.215154 0.230491 0.231435 0.167518 -3449.858212 -3449.842875 -3449.841931 -3449.905848 2.143787D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(c(cc1Br)CNC(=O)c2ccnc(c2)F)F C41069490 RHF 6-31G(d) (6D,10F) C1 325.986631 |X|Y|Z| 25.178853 35.582503 84.287184 42.267964 15 6 7 13 2 |36.858105| |13.742257|36.858105| |8.023331|13.865190|36.858105| |6.813429|7.856752|13.771577|36.858105| |7.909228|6.862946|8.046053|13.745691|36.858105| |13.795477|7.976134|6.998041|7.930112|13.754850|36.858105| |6.700310|4.601403|4.124232|4.592627|6.695228|10.042921|2539.412838| |4.420648|5.013650|7.579437|12.584312|7.502165|5.004762|120.552229|36.858105| |3.770468|4.314403|6.066191|7.699596|5.462570|4.084546|104.123865|13.137315|53.358707| |3.389206|3.650608|4.645056|5.820666|4.904396|3.777757|102.323879|7.794634|19.228712|36.858105| |3.360682|3.432233|4.189636|5.509159|5.220759|3.944625|111.386426|6.862660|11.564624|15.870205|73.516695| |2.858897|3.097147|3.731108|4.186811|3.648230|3.050397|86.080540|5.021690|10.685152|12.632679|14.360191|36.858105| |2.432769|2.560794|2.969314|3.326564|3.058686|2.618414|77.583294|3.893390|7.149096|7.651746|11.913697|13.682097|36.858105| |2.146810|2.264674|2.560358|2.758903|2.553387|2.259865|68.077090|3.114798|5.448111|5.081835|8.068286|8.020853|13.838400|36.858105| |2.124517|2.277159|2.554313|2.659456|2.425385|2.183778|65.135569|2.939503|5.136660|4.453720|6.809155|6.876686|7.990416|14.332755|53.358707| |2.378917|2.610597|2.969088|3.027466|2.682989|2.408767|69.844671|3.331876|6.051095|5.044861|7.231614|8.079572|7.115353|8.519803|20.055382|36.858105| |2.816402|3.145752|3.734969|3.875559|3.306350|2.876135|80.392529|4.383977|8.853779|7.503580|9.498604|13.802813|7.983763|7.040429|10.873903|13.733587|36.858105| |2.263727|2.511064|2.793019|2.741490|2.430046|2.236047|65.004068|2.926973|5.059284|3.926986|5.804609|5.361093|4.768459|5.552165|11.664050|14.456340|8.232703|97.533100| |5.304277|8.164308|14.257517|8.171312|5.318336|4.694075|108.851921|6.859271|8.452621|4.495508|6.809302|3.805293|2.985929|2.617873|3.635431|3.175378|4.008030|6.859458|97.533100| |17.759390|8.909694|5.683713|4.924262|5.636834|8.924887|219.894203|3.539584|4.255017|2.879829|5.105206|2.508731|2.179159|1.956219|2.649737|2.160625|2.496595|4.685537|9.597030|0.500000| |8.855329|17.745452|8.971834|5.626159|4.949385|5.648742|129.791362|4.108576|5.060232|3.181188|5.254121|2.814819|2.352062|2.124425|2.955187|2.497853|2.943651|5.540659|16.716219|0.212733|0.500000| |5.640798|4.949796|5.693348|8.935657|17.754100|8.921329|220.132443|6.936854|7.061558|5.000542|10.372221|3.647637|3.154568|2.595324|3.279014|2.607417|3.177717|5.235852|9.617665|0.124194|0.107514|0.500000| |3.968977|4.184085|5.624011|8.921741|7.241195|4.752894|122.532861|17.664340|12.595935|7.397557|13.730231|4.705699|3.879456|3.058117|3.813574|3.067621|3.903027|5.999698|11.208041|0.090405|0.096531|0.220317|0.500000| |3.989078|4.675305|6.925951|8.902994|5.792236|4.280349|106.460254|17.609859|12.614630|5.845699|9.091313|4.275684|3.419553|2.831954|3.699625|3.077192|3.922174|6.231562|16.227527|0.090810|0.110885|0.147903|0.302705|0.500000| |3.527032|4.197165|5.841602|6.357072|4.547753|3.631844|93.566320|9.030455|26.114184|9.356810|10.855144|7.442274|4.945807|3.988213|5.374154|4.873908|7.311223|9.387620|15.411407|0.082544|0.104448|0.116786|0.182122|0.228456|0.500000| |2.369341|2.446226|2.820800|3.243772|3.068715|2.604473|78.801975|3.822353|6.612955|7.112680|13.062928|8.885188|17.777033|8.897826|7.741257|5.082250|5.665086|8.461068|6.248400|0.059031|0.061905|0.090657|0.111021|0.092695|0.121486|0.500000| |1.941729|2.023645|2.255542|2.430805|2.292197|2.050068|63.121217|2.717190|4.546483|4.121945|6.921257|5.669096|8.923900|17.730548|12.706066|5.972129|5.040306|10.055854|5.150823|0.049608|0.052925|0.065359|0.075422|0.069339|0.091576|0.213052|0.500000| |3.118116|3.619049|4.371905|4.302694|3.527993|3.094301|83.824739|4.710026|9.414545|6.753000|8.620137|8.789610|5.627485|5.046276|7.798885|8.944833|17.761142|16.906195|11.046000|0.076124|0.094993|0.091002|0.110681|0.118651|0.238973|0.123361|0.109161|0.500000| 3448.458187 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