Version2.0 2020-07-30T00:03:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(cc(c1C)NC(=O)C[C@@H](c2cccs2)NC(=O)C)S(=O)(=O)N(C)C C11836479 RHF 6-31G(d) (6D,7F) Cc1cc(cc(c1C)NC(=O)C[C@@H](c2cccs2)NC(=O)C)S(=O)(=O)N(C)C C01[X(C19H25N3O4S2)] 153 C1 478 O=C(C[C@@H](c1cccs1)NC(=O)C)Nc1cc(cc(c1C)C)S(=O)(=O)N(C)C O=C(C[C@@H](c1cccs1)NC(=O)C)Nc1cc(cc(c1C)C)S(=O)(=O)N(C)C CN(C)[S](=O)(=O)c1cc(C)c(C)c(NC(=O)C[C@H](NC(C)=O)c2sccc2)c1 InChIKey=MWVNLWHZKVLHKX-KRWDZBQOSA-N InChI=1S/C19H25N3O4S2/c1-12-9-15(28(25,26)22(4)5)10-16(13(12)2)21-19(24)11-17(20-14(3)23)18-7-6-8-27-18/h6-10,17H,11H2,1-5H3,(H,20,23)(H,21,24)/t17-/m0/s1 InChI=1/C19H25N3O4S2/c1-12-9-15(28(25,26)22(4)5)10-16(13(12)2)21-19(24)11-17(20-14(3)23)18-7-6-8-27-18/h6-10,17H,11H2,1-5H3,(H,20,23)(H,21,24)/t17-/m0/s1/f/h20-21H Cc1cc(cc(c1C)NC(=O)C[C@@H](c2cccs2)NC(=O)C)S(=O)(=O)N(C)C C01[X(C19H25N3O4S2)] 153 C01 478 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741.06 752.47 764.20 791.79 803.18 828.21 850.59 854.23 896.61 910.28 934.57 960.19 965.87 971.22 1008.52 1048.42 1059.56 1132.50 1147.06 1152.52 1164.02 1171.01 1267.05 1345.86 1388.93 1411.62 1422.81 1455.45 1482.24 1492.18 1498.31 1517.01 1520.61 1554.95 1575.46 1598.09 1614.39 1661.33 1672.48 1679.61 1688.41 1701.36 1717.39 1731.56 1743.98 1752.75 1772.10 1792.92 1832.23 1841.89 1852.19 1861.50 1895.40 1933.34 1958.39 1979.27 2000.84 2006.97 2042.02 2047.59 2071.47 2104.93 2136.52 2185.58 2222.50 2245.49 2248.35 2258.25 2270.76 2288.50 2319.83 2324.84 2330.89 2342.05 2342.64 2350.53 2353.68 2362.27 2368.04 2371.68 2372.19 2377.28 2382.22 2397.03 2410.98 2438.85 2548.55 2562.99 2595.98 2824.92 2841.16 4594.94 4611.30 4616.97 4620.05 4632.03 4634.42 4686.35 4698.37 4722.82 4724.86 4731.06 4735.87 4736.09 4778.73 4787.09 4813.46 4828.57 4840.00 4885.24 4898.07 4905.45 4943.27 4956.23 5550.53 5565.57 0.459011 0.487339 0.488283 0.395506 -1991.362000 -1991.333672 -1991.332728 -1991.425505 3.111756D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE Cc1cc(cc(c1C)NC(=O)C[C@@H](c2cccs2)NC(=O)C)S(=O)(=O)N(C)C C11836479 RHF 6-31G(d) (6D,10F) C1 423.128650 |X|Y|Z| 56.648471 29.560034 103.372294 55.731290 15 6 7 16 13 1 1 |36.858105| |12.596701|36.858105| |7.614161|13.767304|36.858105| |5.032328|7.918979|13.721918|36.858105| |4.437669|6.850638|7.951299|13.851371|36.858105| |5.011277|7.917508|6.895511|7.974021|13.742257|36.858105| |7.507561|13.546349|7.891754|6.838346|7.883379|13.705383|36.858105| |6.490907|7.539544|5.017900|4.434255|5.005160|7.535280|12.612493|36.858105| |3.812734|5.107927|4.549666|5.191512|7.936180|13.363236|7.745183|6.513232|53.358707| |3.166648|4.032304|3.785774|4.404879|6.314874|7.818818|5.396589|4.825769|19.016162|36.858105| |3.136029|3.979233|3.850150|4.520539|6.174123|6.837640|5.022432|4.367262|11.523471|15.916324|73.516695| |2.583060|3.113841|2.952999|3.356940|4.416015|5.048287|3.928115|3.783702|10.597049|12.548637|14.300175|36.858105| |2.274725|2.723666|2.702137|3.159328|4.041099|4.133172|3.243951|3.011313|7.412504|7.657923|11.556138|12.394636|36.858105| |2.254334|2.698717|2.713286|3.192169|4.017378|3.990385|3.159116|2.895527|6.742547|7.234803|13.020359|8.946390|17.683590|0.500000| |1.947982|2.259372|2.232005|2.534612|3.075475|3.157929|2.626663|2.521800|5.382965|4.948216|7.849943|7.495929|12.612827|0.251695|36.858105| |1.750373|2.001297|1.995273|2.248211|2.644276|2.665432|2.272659|2.185303|4.324651|3.890376|6.618484|5.151750|7.466496|0.200034|14.157376|36.858105| |1.576208|1.772378|1.758363|1.948618|2.246310|2.280409|1.992896|1.947416|3.640359|3.117476|5.253115|3.999405|5.030966|0.130626|8.188500|13.250368|36.858105| |1.590972|1.783058|1.752621|1.928679|2.230492|2.298371|2.018460|1.995853|3.714328|3.094232|5.037629|4.059944|4.795118|0.116383|7.656519|8.232204|14.189198|36.858105| |1.835339|2.089978|2.035079|2.257706|2.689283|2.825898|2.425036|2.396422|4.788348|3.997618|6.127596|5.775560|6.666437|0.142028|10.931925|7.469154|7.468245|11.022000|388.023441| |2.343227|2.853276|2.916627|3.539507|4.602230|4.381364|3.337372|2.970841|7.425338|6.560902|9.911524|7.777007|13.077882|0.260072|7.721209|5.524726|4.163882|4.092186|39.229789|53.358707| |2.219262|2.690456|2.855556|3.543703|4.386652|3.861297|3.012794|2.627749|5.896198|5.014136|8.539252|5.223834|7.732032|0.210780|5.740551|4.886217|3.758303|3.531151|30.122256|18.945723|36.858105| |2.115851|2.538135|2.707737|3.325348|3.976891|3.502150|2.800263|2.457061|5.216575|4.604294|8.530793|4.685367|6.835407|0.224929|5.339655|5.017593|3.756789|3.355707|26.883788|11.514125|15.899179|73.516695| |2.167296|2.610580|2.835653|3.535544|4.163433|3.539880|2.834130|2.448430|5.096447|3.934000|6.629768|3.952481|5.003181|0.132167|4.185053|3.692194|3.096894|3.010256|25.092485|10.639487|12.594451|14.256842|36.858105| |3.626476|4.708625|6.908377|10.744295|7.009402|4.745779|4.179466|3.139381|5.074648|3.453714|6.452954|2.826455|2.834086|0.081014|2.335739|2.127576|1.853743|1.812606|14.702159|4.417915|3.501808|6.000366|3.689077|388.023441| |3.034593|3.850149|4.996073|7.373330|6.473497|4.420706|3.690114|2.871644|5.075231|3.513075|6.381111|2.975611|3.106283|0.087757|2.553873|2.315287|2.008897|1.964718|16.007153|5.120504|4.259880|7.063420|4.853531|94.616589|73.516695| |3.656996|4.408401|6.469387|7.364661|4.979552|3.837348|3.673701|2.861453|4.178767|2.814512|5.187507|2.369738|2.350147|0.066582|1.996349|1.836988|1.630883|1.604421|12.861496|3.588911|2.797060|4.807219|2.979350|94.731243|13.606531|73.516695| |3.197504|3.967983|5.266895|6.944764|5.517459|4.081271|3.632014|2.846644|4.591596|3.336514|6.629332|2.737657|2.791324|0.082940|2.309914|2.151385|1.859121|1.784465|14.199162|4.190698|3.398430|6.205595|3.393296|82.716763|13.721062|13.697448|53.358707| |2.853713|3.539315|4.301434|5.686966|5.455594|4.118305|3.484086|2.794888|4.908954|3.803477|7.930502|3.115606|3.286013|0.101546|2.662406|2.496981|2.107932|1.988729|15.783040|4.894295|4.113598|7.945633|3.872419|50.997740|11.665847|8.870305|17.728383|36.858105| |3.347666|3.956593|5.135238|5.695924|4.483415|3.641910|3.472837|2.786697|4.093574|2.964875|5.939281|2.444518|2.431962|0.072251|2.051972|1.928445|1.686122|1.620692|12.771724|3.519461|2.764346|5.078089|2.712416|51.217659|8.897444|11.693885|17.787834|7.741253|36.858105| |17.549968|8.810932|5.866230|4.288361|3.969622|4.595388|6.712671|6.651907|4.995340|3.003784|5.142800|2.512988|2.198240|0.059682|1.904072|1.704144|1.548099|1.577576|12.990287|3.084327|2.122502|3.561939|2.086546|22.732127|4.946334|5.738139|3.795811|2.531931|2.851094|0.500000| |17.541887|8.812325|5.947572|4.316375|3.959253|4.550583|6.607653|6.466192|4.928710|3.103972|5.566424|2.537768|2.219165|0.061619|1.910639|1.727730|1.556773|1.565354|12.753697|3.045824|2.114777|3.628961|2.032980|22.988147|4.856219|5.711977|4.081816|2.737424|3.216917|0.302519|0.500000| |17.595230|8.866456|7.373941|4.798930|3.991822|4.183510|5.554709|4.756733|4.430871|2.783027|4.962705|2.310955|2.084405|0.057717|1.800679|1.634085|1.477373|1.485772|12.056117|2.949554|2.090115|3.563317|2.070016|26.262898|5.377179|7.013950|4.415798|2.805053|3.483701|0.302168|0.302147|0.500000| |7.065476|8.918568|17.749726|8.941534|5.666521|4.966477|5.619191|4.087348|4.929721|3.132599|5.713306|2.537574|2.366145|0.066312|1.996428|1.810002|1.610675|1.602279|13.033985|3.468232|2.538468|4.327715|2.561056|46.925316|8.225517|13.290177|6.984183|3.971080|5.362720|0.151846|0.154826|0.227813|0.500000| |3.551943|4.946353|5.650848|8.936186|17.790315|8.952373|5.636934|4.092294|10.023906|6.686113|11.593556|4.849779|4.758521|0.131882|3.488437|2.971960|2.476422|2.437993|21.035572|7.953443|5.765026|8.970520|5.374969|47.538257|13.062675|8.147450|7.512789|6.018740|4.216957|0.090533|0.090196|0.090874|0.124484|0.500000| |4.765734|5.567641|4.176318|3.970596|4.739699|7.221265|8.847957|17.644308|10.491612|5.714047|8.712804|4.509164|3.387236|0.089193|2.822835|2.408760|2.137164|2.203312|19.137118|4.402928|2.777504|4.601698|2.528301|20.730035|4.880893|4.640219|3.665334|2.729065|2.598151|0.134583|0.134216|0.104562|0.096004|0.113025|0.500000| |6.876391|6.867276|4.652949|3.981810|4.260033|5.784713|8.858579|17.572088|6.878084|4.146619|7.067316|3.320957|2.704470|0.073694|2.301791|2.032956|1.820692|1.850748|15.470544|3.580304|2.372190|4.022041|2.206145|20.772018|4.666867|4.823193|3.718113|2.670088|2.762437|0.187349|0.221509|0.138205|0.109615|0.098544|0.302396|0.500000| |6.333254|6.573625|4.546713|3.969125|4.330952|5.974590|8.843350|17.527470|7.280532|4.025853|6.395878|3.356282|2.731245|0.072010|2.340839|2.033992|1.839864|1.906056|16.240290|3.728530|2.431040|4.004507|2.315622|20.670696|4.789347|4.831800|3.516853|2.502731|2.522711|0.208323|0.165338|0.131084|0.106695|0.100767|0.301460|0.302801|0.500000| |3.538504|4.531380|4.033310|4.488924|6.337043|9.164284|6.505352|6.018501|26.063072|9.385799|10.880209|7.483307|5.254477|0.125433|3.996165|3.151209|2.708440|2.838897|26.829771|7.379318|4.163768|6.353315|3.715259|23.939285|6.145420|5.056552|4.063174|3.139975|2.665379|0.098198|0.092209|0.084567|0.091593|0.169696|0.200287|0.127706|0.150059|0.500000| |2.432786|2.853989|2.675149|2.955962|3.718824|4.274235|3.547003|3.569424|8.233688|8.978808|12.676053|17.585191|8.858926|0.213877|6.967653|5.187922|4.097573|4.106874|39.123976|7.673643|4.236958|7.173147|3.296472|17.912817|4.622801|3.823544|3.395347|2.832808|2.281590|0.065777|0.067658|0.060498|0.064724|0.109688|0.119732|0.089775|0.087688|0.159527|0.500000| |2.561115|3.052001|2.855235|3.190595|4.136698|4.837933|3.868790|3.838172|10.233751|8.774034|10.410197|17.538026|8.749205|0.174020|6.706147|4.604269|3.831173|4.139355|45.281560|9.485022|4.673876|7.159656|3.794401|19.022687|5.037969|4.055285|3.430320|2.782046|2.258795|0.070642|0.069200|0.063462|0.068392|0.123431|0.128447|0.091547|0.097714|0.240751|0.302273|0.500000| |1.739348|1.990840|2.004510|2.269745|2.645791|2.621982|2.237437|2.128059|4.155135|3.783001|6.767047|4.672168|6.700040|0.210776|8.950698|17.741674|8.573146|5.729847|37.742561|6.996743|4.941949|9.891027|3.667413|15.493897|4.201019|3.329264|3.065358|2.666233|2.018169|0.046636|0.047856|0.045314|0.050693|0.082952|0.064543|0.055500|0.054622|0.082065|0.131490|0.111925|0.500000| |1.459122|1.626745|1.619834|1.784314|2.025011|2.042347|1.807443|1.767944|3.192374|2.700176|4.645677|3.311933|4.024312|0.109119|5.713148|8.578804|17.747461|8.927748|37.736232|4.708665|3.260632|5.944083|2.760218|12.211123|3.292969|2.707526|2.364360|1.964440|1.586699|0.039761|0.040147|0.038199|0.041541|0.061583|0.053435|0.046331|0.046511|0.065526|0.095035|0.087898|0.201169|0.500000| |1.487045|1.648900|1.616942|1.761545|2.011132|2.076665|1.852307|1.847102|3.306901|2.685092|4.386399|3.399567|3.817029|0.094358|5.393321|5.681677|8.767380|17.790435|55.313943|4.626152|2.997446|5.063364|2.653767|11.810175|3.187032|2.642721|2.217252|1.793528|1.489785|0.041177|0.040654|0.038689|0.041319|0.060379|0.056340|0.047771|0.049476|0.070690|0.095875|0.098246|0.122429|0.203659|0.500000| |2.316019|2.797470|2.833605|3.382996|4.334994|4.220169|3.273504|2.952033|7.163857|5.698003|8.277761|6.869487|9.045594|0.180888|6.835885|4.890636|3.972155|4.133565|41.746901|26.034062|9.415643|10.929639|7.505820|21.910322|6.384751|4.540233|3.854038|3.179464|2.399391|0.063125|0.060911|0.059466|0.069002|0.147333|0.089193|0.071769|0.077252|0.157099|0.140816|0.199398|0.121416|0.091593|0.097197|0.500000| |2.367907|2.901481|3.253627|4.223424|4.898884|3.898561|3.091665|2.589855|5.313504|3.957839|6.783092|3.723103|4.399059|0.119260|3.584236|3.175941|2.688797|2.622529|21.808390|8.710592|8.952351|11.978720|17.555204|32.754514|11.869042|6.356996|5.520448|4.542486|3.109506|0.062761|0.061014|0.063221|0.081412|0.182223|0.072949|0.064694|0.067888|0.105581|0.086604|0.098946|0.088679|0.067340|0.065019|0.169801|0.500000| |1.956998|2.312129|2.517962|3.070588|3.462934|2.982267|2.465594|2.159773|4.236768|3.298547|5.712951|3.348609|4.225474|0.115587|3.769226|3.516045|3.010834|2.873999|22.783642|7.938419|8.979526|13.158350|17.620370|23.632851|7.645397|4.897568|4.299198|3.610183|2.553530|0.052307|0.051314|0.052425|0.064403|0.118736|0.061692|0.054843|0.056968|0.085454|0.080402|0.088987|0.099027|0.076188|0.071050|0.154264|0.301784|0.500000| |2.130178|2.543202|2.714219|3.301512|3.885938|3.431540|2.781359|2.440519|5.030520|3.750830|6.079261|3.892691|4.755256|0.118590|4.148768|3.570045|3.093304|3.117149|26.634502|10.046996|8.741699|10.436826|17.574983|23.711645|7.588322|4.936837|4.059160|3.272734|2.446320|0.057785|0.055235|0.056329|0.068139|0.133588|0.070259|0.060545|0.065112|0.106184|0.089743|0.108939|0.094872|0.075952|0.077129|0.235408|0.300547|0.299260|0.500000| |2.538571|3.028317|3.571380|4.370370|4.187247|3.387056|2.968249|2.466971|4.161689|3.271736|6.827736|2.775047|2.954759|0.092313|2.467185|2.370948|2.017534|1.884904|14.648776|4.287403|3.614597|7.220593|3.395613|38.331129|8.928647|7.514343|12.560246|17.608322|7.192524|0.062931|0.068681|0.069945|0.094547|0.125526|0.067234|0.066523|0.061800|0.075085|0.071671|0.068932|0.071266|0.052866|0.047408|0.077679|0.106641|0.091149|0.080341|0.500000| |3.076184|3.896410|4.566466|5.990098|6.227698|4.810053|3.970352|3.155398|5.726096|4.581742|10.237934|3.568870|3.669013|0.115645|2.889203|2.677901|2.229967|2.101828|16.870995|5.274615|4.244176|8.205579|3.767076|43.784670|9.810269|7.844507|12.184715|17.529287|6.816673|0.075200|0.083156|0.082020|0.112311|0.186710|0.086388|0.083853|0.076561|0.098086|0.090346|0.086352|0.079489|0.057305|0.052320|0.093523|0.119000|0.095233|0.089656|0.300080|0.500000| |2.649794|3.284573|3.930057|5.316232|5.430345|4.033286|3.311801|2.679768|4.974662|3.879843|7.808405|3.267418|3.590229|0.110422|2.888627|2.699779|2.261679|2.129257|16.958981|5.611420|5.034130|9.772359|4.846845|48.791670|13.774999|8.350699|12.380551|17.680782|5.638863|0.066634|0.069879|0.071985|0.099998|0.183219|0.073578|0.069917|0.067470|0.089964|0.080911|0.081315|0.080067|0.058271|0.053072|0.100170|0.164291|0.125351|0.108613|0.302299|0.299238|0.500000| |3.807369|4.544537|5.742480|6.002759|4.799662|4.044023|3.953154|3.143189|4.457095|3.221654|6.576445|2.592940|2.517554|0.074947|2.107799|1.969014|1.716413|1.652933|13.103159|3.568688|2.732826|5.006089|2.616153|43.936304|7.864975|9.825302|12.214537|6.827301|17.507789|0.087662|0.104011|0.108243|0.160712|0.120213|0.080694|0.088012|0.077384|0.079157|0.067733|0.066137|0.057108|0.044725|0.042144|0.067392|0.082078|0.067608|0.066108|0.171858|0.196847|0.139838|0.500000| |2.854327|3.268086|3.989351|4.373654|3.710274|3.115387|2.961725|2.461767|3.644517|2.706573|5.466343|2.282403|2.303970|0.069224|1.971043|1.880843|1.648415|1.571439|12.213474|3.295800|2.618225|4.918192|2.551192|38.401816|7.524590|8.940196|12.567787|7.187395|17.605687|0.068808|0.077645|0.082075|0.114682|0.100342|0.064748|0.068299|0.062180|0.066431|0.059858|0.058317|0.055206|0.043413|0.040169|0.062095|0.079863|0.067984|0.063592|0.222621|0.171571|0.146903|0.300350|0.500000| |3.420459|3.905105|5.174144|5.334644|4.043539|3.348641|3.297761|2.669024|3.749937|2.654782|5.167349|2.222505|2.198276|0.064277|1.879876|1.765534|1.561995|1.512874|11.904264|3.199207|2.493123|4.504110|2.502342|49.175088|8.392294|13.881729|12.420945|5.639422|17.673525|0.080929|0.089855|0.102721|0.164273|0.103978|0.068208|0.073691|0.068372|0.069062|0.057671|0.057968|0.050902|0.040916|0.038886|0.061596|0.079672|0.065695|0.063704|0.146954|0.139724|0.127035|0.298631|0.301765|0.500000| 1989.590355 -10894.404282 4022.361531 -210.919785 -5093.372181 3101.551139 -1991.821043 2.001121 403800000000005A 44372D28FFBE9D91 43BA7CC124478F81 413A9D7FFFFFFFFF B7B16C2614EA0800 426BF6F2BC69BFFF