Version2.4 2021-04-30T15:35:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 01-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCC[C@@H](CC)NS(=O)(=O)c1cc(cnc1NC)Br C50661324 RHF 6-31G(d) (6D,7F) CCC[C@@H](CC)NS(=O)(=O)c1cc(cnc1NC)Br C01[X(C12H20Br1N3O2S1)] 111 C1 344 CCC[C@H](NS(=O)(=O)c1cc(Br)cnc1NC)CC CCC[C@H](NS(=O)(=O)c1cc(Br)cnc1NC)CC CCC[C@@H](CC)N[S](=O)(=O)c1cc(Br)cnc1NC InChIKey=NHIGJTIHGSFSDM-SNVBAGLBSA-N InChI=1S/C12H20BrN3O2S/c1-4-6-10(5-2)16-19(17,18)11-7-9(13)8-15-12(11)14-3/h7-8,10,16H,4-6H2,1-3H3,(H,14,15)/t10-/m1/s1 InChI=1/C12H20BrN3O2S/c1-4-6-10(5-2)16-19(17,18)11-7-9(13)8-15-12(11)14-3/h7-8,10,16H,4-6H2,1-3H3,(H,14,15)/t10-/m1/s1/f/h14H CCC[C@@H](CC)NS(=O)(=O)c1cc(cnc1NC)Br C01[X(C12H20Br1N3O2S1)] 111 C01 344 CCC[C@H](NS(=O)(=O)c1cc(Br)cnc1NC)CC CCC[C@H](N[S@]([O])(=O)[C]1[CH][C]([CH][N][C]1[NH]C)Br)CC CCC[C@@H](CC)N[S]([O])(=O)[C]1[CH][C](Br)[CH][N][C]1NC InChIKey=WUIRXRUNEJOADH-SNVBAGLBSA-N InChI=1S/C12H20BrN3O2S/c1-4-6-10(5-2)16-19(17,18)11-7-9(13)8-15-12(11)14-3/h7-8,10H,4-6H2,1-3H3,(H,14,15)(H,16,17,18)/t10-/m1/s1 InChI=1/C12H20BrN3O2S/c1-4-6-10(5-2)16-19(17,18)11-7-9(13)8-15-12(11)14-3/h7-8,10H,4-6H2,1-3H3,(H,14,15)(H,16,17,18)/t10-/m1/s1/f/h14,16H 2148.4331084846 -3746.4653964 1-A 7731.0435 90 254 344 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.07333 -92.22124 -64.48469 -58.62425 -58.62236 -58.62221 -20.56264 -20.56220 -15.60057 -15.58711 -15.57447 -11.34867 -11.30513 -11.29545 -11.29015 -11.28317 -11.27561 -11.25932 -11.23241 -11.22994 -11.22366 -11.21602 -11.21221 -9.73290 -9.19166 -7.48226 -7.47337 -7.47312 -6.87841 -6.87788 -6.87649 -3.22127 -3.21700 -3.21676 -3.20638 -3.20638 -1.48816 -1.36399 -1.32152 -1.24964 -1.23272 -1.13623 -1.09495 -1.08039 -1.04929 -0.99449 -0.97953 -0.94436 -0.93242 -0.88853 -0.85259 -0.84014 -0.81964 -0.81027 -0.76683 -0.73429 -0.71329 -0.70735 -0.68053 -0.65618 -0.64416 -0.63183 -0.62624 -0.62321 -0.61505 -0.60961 -0.59162 -0.58103 -0.57251 -0.55683 -0.55430 -0.54844 -0.54184 -0.53696 -0.52219 -0.51167 -0.49852 -0.49354 -0.48866 -0.48272 -0.48010 -0.47754 -0.47656 -0.47037 -0.43796 -0.43026 -0.41785 -0.41419 -0.39693 -0.31397 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.09058 0.12706 0.16402 0.20446 0.23187 0.24289 0.24689 0.25154 0.26235 0.26721 0.27821 0.28837 0.29156 0.29535 0.30137 0.30679 0.30779 0.31334 0.31897 0.32777 0.33000 0.33642 0.33925 0.34368 0.35378 0.36089 0.36968 0.37334 0.37878 0.38393 0.39367 0.40387 0.41820 0.42837 0.44315 0.45042 0.46333 0.47318 0.49540 0.52081 0.54632 0.55830 0.57645 0.58622 0.59791 0.61795 0.64676 0.66022 0.66485 0.67255 0.68133 0.68887 0.69606 0.70591 0.71866 0.73322 0.74473 0.75116 0.75580 0.76385 0.76936 0.77494 0.79092 0.79386 0.81157 0.81837 0.83147 0.84762 0.85633 0.86801 0.87337 0.87583 0.89687 0.92166 0.92399 0.94184 0.95164 0.96944 0.97821 0.98113 0.98364 0.98760 0.99470 1.02269 1.02632 1.03637 1.04304 1.05461 1.06958 1.08329 1.09159 1.10461 1.11539 1.12120 1.13187 1.13973 1.14885 1.15411 1.16232 1.16580 1.16927 1.18007 1.18073 1.18593 1.19221 1.19858 1.20099 1.20792 1.21038 1.22181 1.22682 1.22785 1.23143 1.25103 1.25748 1.26583 1.27630 1.28379 1.30784 1.30955 1.33458 1.34210 1.35711 1.37383 1.39748 1.41893 1.44180 1.44517 1.46352 1.47148 1.48875 1.52567 1.54400 1.55590 1.56128 1.57868 1.58850 1.62315 1.62996 1.64344 1.65929 1.67042 1.70028 1.71541 1.72743 1.75215 1.76793 1.79459 1.80303 1.80918 1.81650 1.84140 1.84763 1.87903 1.89319 1.93910 1.97004 1.97736 2.00565 2.01775 2.05526 2.08185 2.08317 2.09730 2.10591 2.12623 2.13059 2.15266 2.17178 2.17947 2.18406 2.20340 2.22154 2.22629 2.24581 2.25919 2.26721 2.27075 2.28135 2.29490 2.30705 2.31989 2.34084 2.36264 2.36326 2.38736 2.40074 2.40287 2.42209 2.43706 2.47213 2.47666 2.50295 2.51269 2.52826 2.53894 2.56253 2.58000 2.59897 2.61345 2.63087 2.63781 2.65194 2.66978 2.67750 2.68849 2.68927 2.70696 2.71220 2.76855 2.80675 2.82920 2.84154 2.86660 2.89579 2.91670 2.93098 2.95074 2.95507 2.99424 3.01016 3.05073 3.05395 3.11192 3.12020 3.15033 3.16525 3.18652 3.19775 3.22590 3.25627 3.30029 3.58706 3.76418 4.20204 4.40779 4.41699 4.47053 4.49205 4.52565 4.59494 4.61732 4.63504 4.66627 4.68249 4.72957 4.75167 4.82086 4.82434 4.89968 5.03352 5.05243 9.27099 74.47764 11.00828 -1.7603 -0.2449 3.6186 4.0315 |XX|YY|ZZ|XY|XZ|YZ| -130.4046 -130.2848 -144.8785 3.4363 -5.9369 5.3486 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0.99731 -0.03384 -0.01476 0.03295 0.99935 1 0.01565 0.00804 0.00733 0.32617 0.16757 0.15280 18.73 36.56 54.23 112.31 124.90 127.64 140.22 182.98 194.83 206.67 233.66 270.65 287.72 295.21 324.13 374.57 379.43 387.90 427.96 444.33 456.11 483.95 521.23 530.91 537.83 587.42 678.38 708.64 747.38 838.46 847.06 859.27 907.37 931.63 974.73 1036.82 1155.50 1176.47 1208.95 1258.09 1319.55 1368.89 1373.60 1418.78 1448.21 1544.09 1571.33 1594.14 1611.86 1616.68 1647.37 1659.37 1686.02 1707.88 1756.59 1770.47 1772.73 1797.83 1811.43 1824.79 1848.78 1860.00 1977.82 1987.37 2019.99 2040.21 2072.22 2089.19 2120.08 2133.13 2167.78 2203.12 2207.84 2242.69 2255.77 2265.81 2271.79 2322.28 2339.78 2345.58 2350.68 2356.53 2360.77 2366.21 2367.69 2376.77 2381.07 2383.03 2449.26 2560.63 2586.64 4574.50 4587.13 4597.48 4602.73 4625.26 4630.57 4634.76 4650.82 4669.77 4697.70 4706.08 4711.98 4726.35 4735.11 4737.32 4781.18 4880.43 4936.08 5507.16 5549.15 0.345538 0.365852 0.366796 0.293943 -3746.119858 -3746.099544 -3746.098600 -3746.171453 2.443502D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CCC[C@@H](CC)NS(=O)(=O)c1cc(cnc1NC)Br C50661324 RHF 6-31G(d) (6D,10F) C1 349.045960 |X|Y|Z| 66.542103 37.245579 43.778346 47.695441 6 6 7 5 1 |36.858105| |12.461947|36.858105| |7.498882|12.464131|36.858105| |4.845187|7.380083|12.427452|36.858105| |4.545401|6.864734|8.869057|17.610240|0.500000| |3.762840|4.859908|7.532276|12.410615|0.246795|36.858105| |2.956834|3.691873|4.853949|7.360773|0.189102|12.468114|36.858105| |4.273477|6.247915|7.735411|12.939625|0.256971|7.682689|6.242375|53.358707| |3.429495|4.678172|4.916645|6.927370|0.192885|5.179330|5.200593|15.944904|388.023441| |3.139460|4.194791|4.449887|6.423591|0.213426|5.136408|5.652509|10.392213|94.758272|73.516695| |2.880292|3.655902|3.893703|5.042077|0.132150|4.358114|4.624194|10.630241|94.216571|13.582053|73.516695| |3.668061|4.920044|4.395761|5.115544|0.147676|3.793777|3.601300|9.535164|76.733096|13.201698|13.055334|36.858105| |3.582994|4.689102|3.998423|4.492500|0.140484|3.398092|3.249687|7.132366|50.090170|11.950170|9.016990|13.829024|36.858105| |3.439030|4.167057|3.405591|3.553895|0.107638|2.797627|2.648981|5.413278|33.909086|8.034837|6.894120|8.003358|13.768777|36.858105| |3.390717|3.932212|3.199702|3.230363|0.093151|2.585370|2.423320|5.056659|30.340783|6.698727|6.613285|7.052778|8.047252|13.828174|36.858105| |3.433510|4.022079|3.359573|3.407542|0.094459|2.726574|2.542866|5.650901|33.694738|6.851016|7.696280|7.998989|6.905529|8.021394|14.453622|53.358707| |3.561244|4.448109|3.885360|4.152357|0.112899|3.238163|3.027625|7.572087|48.371973|8.698966|10.918736|13.423273|7.905362|6.955677|8.328580|19.574081|36.858105| |3.298317|3.980710|3.705071|3.946818|0.101945|3.219502|3.016100|7.450184|43.485206|7.601506|11.757303|7.848118|5.202892|4.656546|5.437328|11.333262|14.078173|53.358707| |2.926188|3.297343|3.052779|3.111594|0.080700|2.652840|2.491782|5.387602|29.716457|5.743309|8.128310|5.069015|3.929255|3.835039|4.724349|9.541527|7.801151|17.893559|36.858105| |2.966945|3.374981|2.817390|2.886319|0.089139|2.376573|2.277250|4.098548|24.403705|6.289767|5.143800|4.599403|6.653627|10.074550|6.676652|6.314568|4.115953|4.336498|2.806295|2539.412838| |17.554966|8.781423|5.467686|4.018168|0.108722|3.176787|2.607633|5.077667|22.640029|5.209685|4.797985|3.592482|3.619525|3.656399|3.672050|4.923146|3.573503|4.401457|2.929202|109.235529|0.500000| |17.535300|8.772474|6.796258|4.477749|0.111438|3.635500|2.852277|5.592865|23.051497|5.149811|5.012198|3.402707|3.203964|3.078003|3.133748|4.474242|3.429972|4.520350|3.017264|89.447394|0.301791|0.500000| |17.536907|8.763723|6.787864|4.500947|0.120151|3.684942|2.893156|5.132687|21.818458|5.179051|4.614869|3.174773|3.168891|3.032462|2.926324|3.964784|3.019390|3.829982|2.518188|93.094974|0.301735|0.301632|0.500000| |8.869724|17.568113|8.857918|6.721709|0.170276|4.461172|3.546088|9.474827|37.963383|7.863802|7.393283|6.137250|5.449206|4.827552|4.752394|6.944221|5.802984|6.896538|4.043816|122.665252|0.213205|0.210793|0.173017|0.500000| |8.865368|17.506912|8.858817|6.812099|0.207451|4.558834|3.628559|7.657324|33.143745|7.971851|6.277356|5.042404|5.279173|4.653492|4.108760|5.395360|4.293118|4.991612|3.032877|132.403276|0.212868|0.172978|0.210856|0.303743|0.500000| |6.943746|8.876140|17.517621|8.930472|0.211262|7.139439|4.639549|7.661435|28.540837|6.892603|5.826188|3.615282|3.441559|3.003068|2.796381|3.901138|3.212256|4.166038|2.601940|88.779844|0.141338|0.171061|0.206148|0.173964|0.211365|0.500000| |6.863004|8.850193|17.494825|8.865254|0.174143|6.854216|4.509620|9.615553|31.739643|6.879344|6.738034|3.986528|3.505283|3.058587|2.983395|4.393837|3.734832|5.118605|3.168069|85.863298|0.140418|0.203743|0.168434|0.212292|0.173606|0.304014|0.500000| |3.769643|4.649012|7.087028|8.940429|0.213648|17.534834|8.876821|7.638661|29.561625|7.647198|6.268869|3.286982|3.070547|2.592614|2.385592|3.358515|2.841740|3.791957|2.354142|77.404702|0.087797|0.099852|0.107366|0.112866|0.124158|0.223332|0.173398|0.500000| |3.671174|4.522678|6.934444|8.869367|0.174354|17.487670|8.840396|9.472076|32.859026|7.599933|7.431332|3.497240|3.063524|2.583402|2.454776|3.592458|3.127653|4.398078|2.709697|74.337339|0.085673|0.103001|0.098860|0.118276|0.112292|0.178214|0.207461|0.304507|0.500000| |2.806304|3.504024|4.415298|6.564805|0.164853|8.739902|17.576231|9.233350|42.832093|10.964802|10.302493|3.886925|3.372585|2.722025|2.516975|3.662740|3.278077|4.549435|2.722186|77.893913|0.069659|0.076084|0.074665|0.097393|0.094566|0.111916|0.117736|0.172907|0.210772|0.500000| |2.869890|3.599408|4.495567|6.710663|0.202226|8.771621|17.574608|7.635499|36.917645|11.436557|7.822178|3.659065|3.435174|2.767205|2.468498|3.449982|2.986457|3.922879|2.378769|82.363158|0.071308|0.075205|0.078608|0.095340|0.102616|0.121715|0.110934|0.209524|0.172722|0.302589|0.500000| |2.642181|3.158632|4.068976|5.426827|0.140347|8.837464|17.551365|6.409906|28.773749|7.692456|6.747569|2.994612|2.742913|2.302046|2.130853|3.035394|2.600059|3.568952|2.228459|68.803814|0.065062|0.071679|0.072913|0.083815|0.085869|0.112477|0.108696|0.216156|0.212604|0.302318|0.301230|0.500000| |3.914731|5.259926|6.588598|8.977743|0.180206|7.107362|5.900274|25.957693|61.605156|10.412532|13.997501|5.748447|4.308967|3.454884|3.364094|5.270512|5.140793|7.673296|4.166539|90.563837|0.095080|0.109678|0.096208|0.163749|0.127072|0.138536|0.193228|0.143655|0.208057|0.188721|0.138149|0.129785|0.500000| |3.398254|4.451376|3.962589|4.635571|0.155471|3.555201|3.482232|6.875385|48.117010|14.167980|8.443661|8.968096|17.772852|8.884942|5.683258|6.769176|5.626680|5.707534|3.275423|216.121700|0.093780|0.083500|0.086178|0.133723|0.145468|0.097473|0.094204|0.090305|0.086439|0.098544|0.106291|0.081050|0.113412|0.500000| |3.119876|3.432720|2.808373|2.775879|0.079695|2.279345|2.139158|4.218461|24.458662|5.547609|5.495380|5.046017|5.686341|8.934654|17.725311|12.738867|5.884831|5.997519|4.166779|218.223890|0.096071|0.080705|0.075727|0.111415|0.099279|0.069613|0.073552|0.059243|0.060587|0.061288|0.060459|0.053005|0.079456|0.124303|0.500000| |3.056601|3.727357|3.671892|4.115832|0.105019|3.448598|3.319300|8.157888|49.985606|8.295427|16.227696|7.340661|4.832873|4.114673|4.473632|8.255484|9.537147|26.040316|9.100333|99.631517|0.081545|0.085592|0.073876|0.126608|0.095881|0.084579|0.104050|0.081154|0.096703|0.105655|0.087000|0.079683|0.180184|0.113389|0.102692|0.500000| |2.725741|3.034508|2.917548|2.984929|0.076142|2.624513|2.478031|5.143620|27.441362|5.347829|7.865404|4.250673|3.346714|3.198895|3.743299|6.874865|5.760939|12.615383|17.609362|83.051291|0.074521|0.079464|0.065973|0.100611|0.076763|0.069577|0.086066|0.064454|0.076001|0.075872|0.064741|0.062234|0.115289|0.080233|0.093631|0.231747|0.500000| |3.170217|3.459642|3.099231|3.028490|0.078503|2.560908|2.354572|5.053804|26.583958|5.281341|6.853694|4.620604|3.757633|3.814444|4.861454|9.694687|6.909358|12.420034|17.634950|96.292520|0.089807|0.091957|0.074645|0.119103|0.087250|0.073540|0.089904|0.064031|0.072802|0.070048|0.062549|0.058772|0.107084|0.087013|0.123155|0.181275|0.300886|0.500000| |2.587837|2.886649|2.667125|2.747269|0.072888|2.374972|2.276733|4.634971|26.731014|5.369528|7.354551|4.637295|3.769584|3.798101|4.763332|9.319010|6.834923|12.258741|17.560191|96.077486|0.072888|0.073061|0.062847|0.095844|0.075738|0.064363|0.075585|0.059140|0.066621|0.068980|0.061193|0.056944|0.097434|0.087573|0.119938|0.198250|0.299785|0.301554|0.500000| 3744.608259 -13212.473039 3791.501023 -220.749709 -5897.113466 2148.433263 -3748.680203 2.001087 BBF1B578C0000001 42E75AF1F7329C01 42709BB1C0DA0889 4066000000000001 BBC79CA100000000 40E6863FFFFFFFFF