Version2.4 2021-05-21T20:41:46Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 17-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc2c(cc1CNC(=O)CSc3nnc(s3)NC(=O)c4ccc(o4)Br)OCO2 C09599963 RHF 6-31G(d) (6D,7F) c1cc2c(cc1CNC(=O)CSc3nnc(s3)NC(=O)c4ccc(o4)Br)OCO2 C01[X(C17H13Br1N4O5S2)] 120 C1 484 O=C(NCc1ccc2c(c1)OCO2)CSc1nnc(s1)NC(=O)c1ccc(o1)Br O=C(NCc1ccc2c(c1)OCO2)CSc1nnc(s1)NC(=O)c1ccc(o1)Br Brc1oc(cc1)C(=O)Nc2sc(SCC(=O)NCc3ccc4OCOc4c3)nn2 InChIKey=YIUXCVHZTKVLNV-UHFFFAOYSA-N InChI=1S/C17H13BrN4O5S2/c18-13-4-3-11(27-13)15(24)20-16-21-22-17(29-16)28-7-14(23)19-6-9-1-2-10-12(5-9)26-8-25-10/h1-5H,6-8H2,(H,19,23)(H,20,21,24) InChI=1/C17H13BrN4O5S2/c18-13-4-3-11(27-13)15(24)20-16-21-22-17(29-16)28-7-14(23)19-6-9-1-2-10-12(5-9)26-8-25-10/h1-5H,6-8H2,(H,19,23)(H,20,21,24)/f/h19-20H c1cc2c(cc1CNC(=O)CSc3nnc(s3)NC(=O)c4ccc(o4)Br)OCO2 C01[X(C17H13Br1N4O5S2)] 120 C01 484 O=C(NCc1ccc2c(c1)OCO2)CSc1nnc(s1)NC(=O)c1ccc(o1)Br O=C(NC[C]1[CH][CH][C]2[C]([CH]1)OCO2)CSc1nnc(s1)NC(=O)C1=[CH][CH]=C(O1)Br Brc1oc(cc1)C(=O)Nc2sc(SCC(=O)NC[C]3[CH][CH][C]4OCO[C]4[CH]3)nn2 InChIKey=YIUXCVHZTKVLNV-UHFFFAOYSA-N InChI=1S/C17H13BrN4O5S2/c18-13-4-3-11(27-13)15(24)20-16-21-22-17(29-16)28-7-14(23)19-6-9-1-2-10-12(5-9)26-8-25-10/h1-5H,6-8H2,(H,19,23)(H,20,21,24) InChI=1/C17H13BrN4O5S2/c18-13-4-3-11(27-13)15(24)20-16-21-22-17(29-16)28-7-14(23)19-6-9-1-2-10-12(5-9)26-8-25-10/h1-5H,6-8H2,(H,19,23)(H,20,21,24)/f/h19-20H 3094.8770186581 -4608.2942907 1-A 38859.2663 125 359 484 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.10415 -91.99910 -91.96853 -64.51586 -58.65551 -58.65342 -58.65340 -20.68088 -20.61060 -20.61040 -20.56616 -20.53606 -15.63778 -15.60160 -15.59682 -15.59406 -11.39816 -11.37878 -11.36234 -11.36205 -11.35700 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.07617 0.13176 0.13352 0.14768 0.15223 0.15744 0.18188 0.19482 0.19887 0.21633 0.21982 0.23926 0.24353 0.24719 0.25820 0.26157 0.27199 0.27910 0.28284 0.28883 0.29240 0.29319 0.29958 0.31331 0.31554 0.32421 0.32652 0.33572 0.33683 0.34553 0.35232 0.36379 0.37910 0.38193 0.40198 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1081.88 1092.72 1143.56 1155.62 1203.82 1210.43 1226.16 1270.64 1292.45 1342.24 1352.86 1369.72 1431.31 1446.44 1471.57 1473.98 1484.58 1486.93 1515.34 1538.85 1596.80 1600.68 1633.60 1683.52 1691.80 1702.53 1744.36 1760.55 1763.54 1813.57 1815.97 1822.12 1869.48 1878.21 1899.83 1913.39 1938.05 1959.33 1975.26 2003.05 2043.04 2095.13 2116.81 2139.16 2174.46 2224.15 2282.59 2306.70 2315.58 2355.54 2394.46 2405.47 2408.92 2437.14 2456.09 2465.80 2559.13 2611.75 2616.72 2638.63 2815.19 2816.27 4644.39 4678.43 4699.21 4758.30 4773.85 4798.84 4848.23 4884.95 4896.96 4982.42 4998.65 5541.65 5567.08 0.317597 0.342742 0.343686 0.252726 -4607.976694 -4607.951548 -4607.950604 -4608.041564 3.050813D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE c1cc2c(cc1CNC(=O)CSc3nnc(s3)NC(=O)c4ccc(o4)Br)OCO2 C09599963 RHF 6-31G(d) (6D,10F) C1 495.951074 |X|Y|Z| 186.493280 58.188390 26.345729 65.877420 26 6 7 8 16 17 4 3 2 |36.858105| |13.568978|36.858105| |8.087674|13.985970|36.858105| |6.993522|7.938000|13.752786|36.858105| |7.888869|6.737772|7.921710|13.989623|36.858105| |13.806917|7.825913|6.932682|8.049887|13.524510|36.858105| |7.578996|4.988139|4.471488|5.074265|7.552947|12.594891|36.858105| |5.452958|4.060213|3.824914|4.422849|6.244108|7.783991|13.102987|53.358707| |3.978775|3.169067|3.051813|3.504303|4.621784|5.175917|7.745443|19.204471|36.858105| |3.585316|2.892560|2.788727|3.180257|4.114448|4.557390|6.785233|11.532655|15.888436|73.516695| |3.260337|2.734904|2.675174|3.027978|3.745069|3.967066|5.024732|10.778193|12.534662|14.174488|36.858105| |2.552438|2.206201|2.176202|2.435604|2.901803|3.001073|3.676923|6.530672|6.996785|11.878156|10.511072|388.023441| |2.238350|1.988316|1.974434|2.179288|2.504963|2.549894|2.943364|5.083451|4.670392|7.521466|7.067094|77.023678|36.858105| |2.291006|2.051999|2.040197|2.238853|2.543772|2.582212|2.905106|5.069280|4.361484|6.677059|6.682729|50.145085|14.992149|53.358707| |1.995251|1.822142|1.818758|1.972039|2.186287|2.201936|2.413508|4.023638|3.321546|5.272525|4.517219|34.705639|8.649385|18.954542|53.358707| |1.813319|1.660408|1.658676|1.796418|1.985951|1.997038|2.197817|3.579362|2.996401|4.939775|3.897632|33.111102|8.085608|11.805989|20.410088|36.858105| |1.862225|1.684127|1.678429|1.832859|2.059007|2.079554|2.348035|3.821701|3.358801|5.752346|4.339138|44.556468|10.906685|10.177439|10.175993|10.959913|388.023441| |1.613922|1.496208|1.497618|1.607950|1.750495|1.753910|1.899951|3.016832|2.463018|4.114482|3.044870|24.875934|5.109166|7.413175|11.282409|13.805103|48.908019|53.358707| |1.473328|1.370260|1.372033|1.469577|1.593737|1.595667|1.727722|2.694508|2.201375|3.759392|2.633064|21.985768|4.163870|5.599403|7.260589|7.821972|42.619280|19.047793|36.858105| |1.464779|1.356520|1.357133|1.457878|1.589410|1.593442|1.740220|2.701853|2.237791|3.888101|2.648454|23.057892|4.233129|5.315777|6.348533|6.751022|47.630426|11.502022|15.906523|73.516695| |1.342227|1.260099|1.263256|1.343384|1.440332|1.439144|1.538926|2.366400|1.896931|3.242251|2.216910|17.810617|3.187705|4.408369|5.542614|5.130071|29.154024|10.845670|12.947829|14.517899|36.858105| |1.232259|1.161249|1.164443|1.234382|1.317486|1.315739|1.402629|2.129591|1.699751|2.936337|1.945779|15.602086|2.672301|3.628593|4.331567|3.844845|23.943725|7.030285|7.453110|11.400888|14.201162|36.858105| |1.167753|1.107734|1.111633|1.172222|1.241394|1.238290|1.308076|1.974351|1.555423|2.674430|1.766190|13.790212|2.326302|3.228601|3.832082|3.229692|19.775554|5.713279|5.186852|7.846842|8.589635|13.292252|36.858105| |1.224480|1.162834|1.167271|1.229969|1.300800|1.297085|1.365545|2.073743|1.625231|2.764563|1.863421|14.320288|2.458642|3.506174|4.277376|3.531087|20.436493|6.450390|5.373894|7.548010|8.842538|8.645888|14.203611|36.858105| |1.336784|1.262047|1.266175|1.340624|1.427659|1.424857|1.509335|2.320206|1.833268|3.098412|2.142299|16.616345|2.962464|4.274984|5.474462|4.675080|25.182864|9.578780|7.813344|9.590461|14.032991|8.595936|8.604478|14.313978|73.516695| |1.176938|1.126895|1.132091|1.184768|1.241057|1.236102|1.286681|1.941662|1.497837|2.532355|1.700998|12.685184|2.134298|3.104654|3.712788|2.887612|16.833451|4.893315|3.690348|5.450699|4.877581|4.715791|6.537956|10.287781|12.415263|2539.412838| |4.688634|5.404616|8.536418|14.045276|7.770755|5.184737|3.834762|4.831254|2.987895|4.895162|2.684211|15.862510|2.035657|2.850760|2.550392|1.716750|12.379208|2.110986|1.423188|2.505868|1.308746|1.206332|1.149527|1.205663|2.326972|39.659855|73.516695| |4.226201|5.363412|8.599542|8.597196|5.365211|4.211739|3.197673|3.996829|2.507674|4.151827|2.285397|13.751662|1.790728|2.516215|2.285337|1.545059|11.056938|1.921459|1.301623|2.286302|1.207772|1.118791|1.072715|1.124828|2.156560|37.284238|24.052675|36.858105| |5.196110|7.757822|14.046215|8.532804|5.399993|4.662514|3.404016|4.149766|2.544274|4.183942|2.300260|13.667921|1.777353|2.507468|2.272446|1.530246|10.923556|1.901360|1.285302|2.254295|1.193053|1.104241|1.059899|1.112975|2.134129|36.969688|14.926979|13.527243|73.516695| |17.717074|8.908522|5.723696|5.014249|5.623845|8.962564|7.046598|6.990397|3.860192|6.262315|3.173218|17.853529|2.201214|3.057829|2.669341|1.787482|13.075629|2.168680|1.457349|2.578431|1.328571|1.221221|1.157312|1.212297|2.350615|39.640764|6.593065|3.449363|7.410462|0.500000| |8.782145|17.746980|8.941621|5.637991|4.883671|5.588034|4.068762|4.653488|2.760558|4.528495|2.432601|14.222278|1.825490|2.569683|2.308392|1.550901|11.126054|1.917311|1.294329|2.274189|1.197409|1.107042|1.060270|1.112843|2.137903|36.877183|7.765384|4.651565|12.160925|0.213168|0.500000| |5.612038|4.882976|5.634480|8.953272|17.736807|8.775544|6.955339|8.765652|5.090175|8.116746|4.102145|22.746816|2.714444|3.706042|3.154846|2.112914|15.763338|2.516448|1.683290|2.997265|1.511177|1.379738|1.293317|1.352690|2.648842|43.616007|12.210963|4.661821|7.769440|0.123537|0.106372|0.500000| |7.351685|4.770527|4.023072|4.229567|5.580887|8.903413|17.558684|12.371127|6.450755|10.606972|4.486790|24.282326|2.771286|3.722198|3.127655|2.103139|15.948475|2.490708|1.670748|2.992997|1.493828|1.365607|1.275752|1.330097|2.605777|42.721083|5.841928|2.866649|5.559990|0.227317|0.113335|0.139894|0.500000| |5.866433|4.268708|4.006986|4.667932|6.807587|8.858183|17.635027|12.645880|7.430346|13.748566|4.710311|26.351656|2.881089|3.768245|3.146396|2.141534|16.614011|2.524685|1.703963|3.080465|1.514919|1.387559|1.288892|1.336972|2.621516|42.627710|6.545473|3.053664|5.604781|0.151606|0.098738|0.193152|0.303621|0.500000| |5.502536|4.211375|3.964071|4.497585|6.024856|7.263912|9.033425|26.049998|9.387161|10.862466|7.607993|31.708701|3.743054|5.339229|4.242283|2.704193|19.841479|3.105307|2.011922|3.540218|1.774187|1.587625|1.480054|1.567252|3.124874|50.303553|6.433285|3.016790|5.632886|0.142945|0.098886|0.165027|0.201709|0.181081|0.500000| |3.237236|2.781071|2.791440|3.222769|3.951887|3.966095|4.663088|9.710668|8.852158|10.908389|17.619370|56.372444|6.702933|9.565576|6.485885|3.977397|29.891728|4.242187|2.658752|4.685008|2.250375|1.964876|1.793299|1.906247|3.905967|59.571284|5.162591|2.437203|4.298383|0.085217|0.068252|0.123013|0.112028|0.120777|0.208619|0.500000| |3.225592|2.707513|2.595909|2.852872|3.439697|3.761553|4.668099|9.565368|8.864310|11.007370|17.610046|56.417598|6.686738|9.540072|6.470346|3.968488|29.829228|4.234145|2.654264|4.677395|2.247032|1.962261|1.791094|1.903826|3.900389|59.504282|4.475099|2.186213|3.979235|0.089316|0.067826|0.100314|0.122475|0.116489|0.208082|0.303307|0.500000| |1.594386|1.487532|1.490229|1.592279|1.719721|1.720601|1.843263|2.917971|2.338225|3.867057|2.870661|22.344988|4.424004|6.840270|10.617983|9.469390|37.246579|25.982542|9.285972|10.805277|7.535267|4.927033|4.316072|5.257924|14.699557|140.248815|2.737882|1.408469|2.481919|0.043696|0.039024|0.050150|0.049370|0.049619|0.062005|0.082665|0.082517|0.500000| |1.204686|1.133480|1.136131|1.205588|1.289166|1.288178|1.378126|2.082556|1.670552|2.914150|1.896023|15.421193|2.590610|3.435222|3.987087|3.553347|23.567846|6.117708|6.488574|11.633529|8.859968|17.816028|8.446345|5.870917|10.435113|128.237819|2.093935|1.091869|1.913967|0.033189|0.030006|0.037569|0.037303|0.038083|0.042826|0.052828|0.052760|0.114663|0.500000| |1.095968|1.043054|1.046926|1.100874|1.161370|1.158063|1.219253|1.826507|1.432426|2.473041|1.608458|12.486375|2.063168|2.850208|3.309442|2.738173|17.248508|4.628154|4.063580|6.480935|5.848065|8.442610|17.827625|8.832400|10.448915|200.040275|1.923340|1.013618|1.780311|0.030191|0.027803|0.033540|0.033092|0.033427|0.037962|0.045290|0.045239|0.096632|0.192163|0.500000| |3.587423|4.413722|6.310796|6.309929|4.415760|3.577203|2.825676|3.648964|2.323927|3.828441|2.169879|13.143525|1.740967|2.466373|2.262099|1.526695|10.811607|1.909681|1.292190|2.259201|1.204773|1.115985|1.074434|1.129712|2.161730|37.652433|16.596023|17.668255|16.595008|0.083837|0.110879|0.111123|0.070983|0.074695|0.077587|0.064869|0.057970|0.039078|0.030174|0.028220|0.500000| |3.770769|4.645176|6.675329|6.673626|4.646796|3.760136|2.947582|3.633972|2.323839|3.923305|2.105927|12.920468|1.674623|2.330358|2.124937|1.449797|10.449665|1.809997|1.234711|2.177984|1.147928|1.068454|1.024191|1.069297|2.042911|35.391230|16.566357|17.592764|16.564647|0.087614|0.115537|0.115792|0.074162|0.080175|0.074724|0.061747|0.055764|0.036747|0.029060|0.026953|0.297193|0.500000| 4605.761542 -17145.240229 5134.669747 -300.578121 -7705.387062 3094.877241 -4610.509821 2.001031 40D37BFFFFFFFFFF 44D677C0CA4480B0 445701CB8FA24E87 41D8F9B7F8800002 C010000000000002 44620A7F7884F053