Version2.0 2020-07-30T08:59:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[NH+]1CCc2c(sc(c2CNC(=O)Nc3cccc(c3)Cl)n4cccc4)C1 C20927437 RHF 6-31G(d) (6D,7F) CC[NH+]1CCc2c(sc(c2CNC(=O)Nc3cccc(c3)Cl)n4cccc4)C1 C01[X(C21H24Cl1N4O1S1)] 150 C1 476 CC[NH+]1CCc2c(C1)sc(c2CNC(=O)Nc1cccc(c1)Cl)n1cccc1 CC[NH+]1CCc2c(C1)sc(c2CNC(=O)Nc1cccc(c1)Cl)n1cccc1 CC[NH+]1CCc2c(C1)sc(n3cccc3)c2CNC(=O)Nc4cccc(Cl)c4 InChIKey=BBSLKRFVUGRXQS-UHFFFAOYSA-O InChI=1S/C21H23ClN4OS/c1-2-25-11-8-17-18(20(28-19(17)14-25)26-9-3-4-10-26)13-23-21(27)24-16-7-5-6-15(22)12-16/h3-7,9-10,12H,2,8,11,13-14H2,1H3,(H2,23,24,27)/p+1 InChI=1/C21H23ClN4OS/c1-2-25-11-8-17-18(20(28-19(17)14-25)26-9-3-4-10-26)13-23-21(27)24-16-7-5-6-15(22)12-16/h3-7,9-10,12H,2,8,11,13-14H2,1H3,(H2,23,24,27)/p+1/fC21H24ClN4OS/h23-25H/q+1 CC[NH+]1CCc2c(sc(c2CNC(=O)Nc3cccc(c3)Cl)n4cccc4)C1 C01[X(C21H24Cl1N4O1S1)] 150 C01 476 CC[NH+]1CCc2c(C1)sc(c2CNC(=O)Nc1cccc(c1)Cl)n1cccc1 CC[NH]1CC[C]2=C(C1)SC(=[C]2CNC(=O)N[C]1[CH][CH][CH][C]([CH]1)Cl)N1C=[CH][CH]=C1 CC[NH]1CCc2c(C1)sc(n3cccc3)c2CNC(=O)N[C]4[CH][CH][CH][C](Cl)[CH]4 InChIKey=NANQFPICAYXQKO-UHFFFAOYSA-N InChI=1S/C21H24ClN4OS/c1-2-25-11-8-17-18(20(28-19(17)14-25)26-9-3-4-10-26)13-23-21(27)24-16-7-5-6-15(22)12-16/h3-7,9-10,12,25H,2,8,11,13-14H2,1H3,(H2,23,24,27) InChI=1/C21H24ClN4OS/c1-2-25-11-8-17-18(20(28-19(17)14-25)26-9-3-4-10-26)13-23-21(27)24-16-7-5-6-15(22)12-16/h3-7,9-10,12,25H,2,8,11,13-14H2,1H3,(H2,23,24,27)/f/h23-24H 2858.7879259677 -1958.660514 1-A 16079.2463 109 367 476 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.88477 -92.09119 -20.61379 -15.85278 -15.71396 -15.68511 -15.68030 -11.47429 -11.45278 -11.44568 -11.43821 -11.41657 -11.39759 -11.37813 -11.37782 -11.37610 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12.00000 31.97207 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 10695.5447 20656.8753 27543.8372 0.99924 -0.03863 -0.00573 0.03866 0.99924 0.00434 0.00556 -0.00456 0.99997 1 0.00810 0.00419 0.00314 0.16874 0.08737 0.06552 14.15 20.76 36.68 47.85 56.86 73.12 90.34 109.25 117.69 129.41 147.19 193.09 239.30 274.64 298.32 307.42 319.99 340.41 376.99 387.79 406.07 419.72 441.54 458.90 466.90 499.96 545.23 590.71 606.79 619.30 675.05 691.68 711.51 737.47 759.61 777.37 799.91 880.34 903.55 921.74 947.02 966.07 979.09 987.97 1077.52 1093.40 1102.26 1174.24 1185.67 1197.55 1207.84 1215.75 1244.72 1284.90 1292.51 1328.22 1364.31 1383.36 1405.09 1419.76 1425.11 1434.22 1476.03 1480.05 1505.74 1512.47 1536.20 1549.93 1567.25 1570.47 1590.71 1607.03 1609.66 1632.92 1654.33 1679.59 1714.78 1722.27 1735.37 1741.50 1751.55 1771.39 1781.29 1786.45 1833.66 1865.04 1886.40 1891.91 1956.89 1989.38 2006.08 2007.39 2026.68 2050.62 2080.25 2093.03 2099.28 2105.79 2127.98 2156.06 2199.52 2207.90 2246.93 2247.69 2260.85 2266.72 2273.28 2283.60 2296.25 2346.72 2349.02 2355.49 2362.38 2366.08 2372.64 2373.71 2386.67 2392.62 2435.20 2472.83 2495.09 2504.38 2578.44 2592.89 2611.94 2759.07 4602.60 4638.58 4680.72 4711.39 4720.54 4727.87 4740.46 4758.76 4765.49 4768.32 4789.81 4798.81 4832.20 4862.30 4872.12 4905.90 4933.50 4949.47 4954.07 4971.61 4981.04 5303.86 5561.43 5578.76 0.460474 0.485202 0.486146 0.400841 -1958.200040 -1958.175312 -1958.174368 -1958.259673 2.861144D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE CC[NH+]1CCc2c(sc(c2CNC(=O)Nc3cccc(c3)Cl)n4cccc4)C1 C20927437 RHF 6-31G(d) (6D,10F) C1 415.135936 |X|Y|Z| 70.521632 99.712488 34.104794 62.129202 24 6 7 16 19 4 1 |36.858105| |12.522719|36.858105| |7.556952|12.646686|53.358707| |7.375596|9.293098|25.690025|0.500000| |5.983766|7.561333|17.181973|0.258481|36.858105| |4.309023|4.958541|10.413190|0.205164|12.529312|36.858105| |3.655318|4.426757|9.189776|0.181373|7.661797|12.646195|36.858105| |3.841157|5.016987|10.575825|0.197459|6.848183|7.649137|14.151434|36.858105| |2.916963|3.597756|6.353017|0.125371|4.239424|4.743726|7.418548|11.029930|388.023441| |2.612416|3.057741|5.388072|0.109253|4.013294|5.079351|8.258610|7.760343|77.838998|36.858105| |2.871472|3.320198|6.096357|0.124280|4.934577|7.249314|13.176988|8.195130|52.405068|14.142125|36.858105| |2.523650|2.786276|4.838554|0.099845|4.096622|5.944234|7.233401|5.048675|33.413480|7.548638|12.543596|36.858105| |2.250667|2.486163|4.148729|0.083032|3.547465|4.678711|5.345744|4.132899|28.573890|5.956945|7.646685|13.167351|53.358707| |2.315731|2.566694|4.223463|0.082197|3.772876|4.781234|5.029534|3.953720|25.936201|4.797874|6.040740|7.811325|19.028235|36.858105| |2.636274|2.927142|4.880517|0.093417|4.676090|6.034302|5.686796|4.300370|25.950734|4.501929|5.966940|6.951386|11.544996|15.764790|73.516695| |2.031811|2.238790|3.553189|0.068891|3.073468|3.616803|3.796356|3.221490|22.111807|3.882880|4.400160|5.237270|11.328480|14.010285|14.933457|53.358707| |1.960914|2.151289|3.320530|0.063586|2.878114|3.202644|3.236654|2.845513|19.245107|3.155978|3.496988|3.885251|7.109860|7.689180|11.766528|18.314907|36.858105| |2.036183|2.201781|3.352267|0.063975|2.976193|3.235003|3.088396|2.702863|17.611218|2.807389|3.180927|3.509347|5.932983|6.230843|11.488704|10.544302|13.726083|36.858105| |1.894993|2.034297|3.011425|0.057310|2.618162|2.730339|2.601364|2.351251|15.438418|2.379484|2.625079|2.806323|4.524019|4.317441|8.006637|6.993003|7.967157|13.765645|36.858105| |1.727216|1.864680|2.734716|0.052081|2.310633|2.388476|2.342524|2.168595|14.631018|2.229677|2.388152|2.511029|4.045882|3.693773|6.534524|6.176564|6.843028|7.888745|13.755361|36.858105| |1.682129|1.835263|2.720424|0.051932|2.267173|2.379857|2.409324|2.242889|15.542591|2.396165|2.518292|2.644957|4.379105|3.954298|6.607943|7.072175|7.959872|6.890755|8.015399|13.791033|36.858105| |1.778029|1.955594|2.964057|0.056729|2.487038|2.690533|2.781196|2.543842|17.793237|2.838429|2.997316|3.206512|5.615127|5.261715|8.186015|10.829348|13.729085|7.923537|6.905683|7.910398|13.784914|36.858105| |1.498041|1.632031|2.385585|0.045737|1.933778|2.004373|2.058668|1.965044|13.958168|2.108275|2.152317|2.219811|3.568719|3.024645|5.043046|5.100767|4.775679|4.229260|4.780626|7.040773|10.949390|7.067203|448.794386| |2.194711|2.502517|4.178792|0.085302|3.113116|3.775489|5.198672|4.985049|49.725019|13.626397|7.759891|6.301312|7.679338|4.349612|6.815562|5.123120|3.027514|2.628387|2.246191|2.144593|2.348609|2.801235|16.915388|53.358707| |2.015705|2.242090|3.669178|0.076780|2.699133|3.241071|4.163790|3.981288|36.767298|7.704299|5.717491|5.302047|6.309812|3.584023|5.682587|4.318917|2.600305|2.299259|1.990871|1.904575|2.068110|2.423167|15.098037|18.812192|36.858105| |1.774358|1.958117|3.119584|0.064571|2.309436|2.695705|3.304059|3.195508|28.675663|5.341077|4.274604|4.215942|5.537828|3.243388|5.051840|4.117939|2.506910|2.189536|1.916231|1.862592|2.048823|2.397263|15.236186|11.709244|14.095229|36.858105| |1.756510|1.960316|3.106879|0.062982|2.326275|2.679624|3.292666|3.213357|29.149165|5.342772|4.226344|4.114081|5.864111|3.526609|5.364165|4.642414|2.815084|2.389207|2.088677|2.058856|2.315317|2.753427|17.333000|11.708570|8.497350|13.318298|36.858105| |1.975453|2.247351|3.637215|0.072781|2.741795|3.197893|4.128506|4.036156|38.395478|7.712284|5.542091|5.000664|7.142366|4.266686|6.449725|5.427303|3.220971|2.702644|2.325804|2.271443|2.556844|3.094156|18.714207|18.802682|8.513904|8.494187|14.089007|36.858105| |4.992668|7.677028|17.292068|0.260062|7.705913|6.355096|7.540910|12.709034|47.957736|4.847038|5.054816|3.707300|4.362227|3.203349|6.336617|3.699616|2.509917|2.453866|2.198198|2.034431|2.067912|2.278054|14.709989|4.924657|3.068182|2.580358|2.601763|3.125503|36.858105| |17.590531|8.956047|7.544354|0.147831|4.604874|3.491866|3.069154|3.258258|18.422897|2.312508|2.493122|2.216510|2.737519|2.075501|4.151307|2.521708|1.807608|1.879492|1.774195|1.631211|1.584773|1.658116|11.442197|2.694280|1.828314|1.628959|1.618608|1.805687|4.165817|0.500000| |17.555573|8.787526|9.326672|0.217696|5.283011|4.169860|3.604434|3.772447|20.696035|2.619192|2.868794|2.526712|3.015970|2.235848|4.465931|2.660903|1.864540|1.920129|1.777274|1.624398|1.591890|1.691516|11.424568|3.005734|2.058054|1.800926|1.759309|1.964310|4.728927|0.302702|0.500000| |17.604526|8.723239|9.100921|0.179420|6.415954|4.555650|3.636798|3.631517|19.581248|2.553778|2.871646|2.586584|3.157319|2.419165|4.980532|2.878012|2.052671|2.166154|2.014623|1.812994|1.746765|1.841751|12.364944|2.930186|1.976226|1.745384|1.731868|1.945942|4.441288|0.303140|0.300078|0.500000| |8.860498|17.626638|12.412855|0.214774|5.601276|4.162609|4.013201|4.803432|25.937748|2.976203|3.113016|2.589437|3.152981|2.356928|4.664230|2.832226|1.994473|2.014353|1.871287|1.739097|1.727427|1.838649|12.500908|3.352089|2.220727|1.944407|1.941909|2.215011|7.576589|0.216634|0.210810|0.172505|0.500000| |8.769295|17.623611|12.408893|0.182305|7.250714|4.651101|4.150685|4.636498|24.264335|2.928104|3.171509|2.692565|3.359418|2.608748|5.336073|3.133438|2.252225|2.325099|2.170304|1.989890|1.945057|2.054588|13.852143|3.291801|2.143821|1.894633|1.925435|2.215475|6.761048|0.211102|0.172141|0.209359|0.301926|0.500000| |5.131947|6.798897|12.423211|0.182304|17.620036|8.805977|6.741867|6.409469|29.745204|3.903233|4.644965|3.873180|4.822276|3.929583|8.777648|4.440870|3.132402|3.254543|2.881501|2.543285|2.487065|2.715225|16.904165|4.172809|2.609021|2.267829|2.336019|2.779902|7.293570|0.117470|0.121868|0.150815|0.145632|0.212455|0.500000| |6.878266|7.241647|12.311062|0.216887|17.669141|8.804917|5.560447|4.989183|24.452743|3.326945|4.019824|3.574040|4.285525|3.369723|7.402902|3.816409|2.674937|2.839362|2.538066|2.221902|2.143624|2.314361|14.704038|3.660654|2.393323|2.077926|2.080640|2.399881|5.625356|0.142939|0.162876|0.237642|0.144513|0.193478|0.300896|0.500000| |3.695230|4.116148|7.618195|0.146637|8.983272|17.622770|8.933098|5.828870|29.233986|4.663976|6.704173|6.380835|7.305821|5.931684|15.129838|5.812828|3.764649|3.889883|3.173530|2.697355|2.660670|3.038824|17.518817|4.938630|3.106922|2.641595|2.667571|3.174211|4.919991|0.086019|0.097799|0.111598|0.097140|0.112748|0.219513|0.207797|0.500000| |4.318680|4.593966|9.085716|0.207267|8.852706|17.506877|8.869420|6.117100|29.700711|4.534794|6.248150|5.592971|5.767495|4.139378|8.817698|4.365647|2.838543|2.881987|2.461938|2.162524|2.148018|2.408038|14.688776|4.777053|3.154642|2.614884|2.531058|2.937541|5.318604|0.096412|0.122172|0.127968|0.108741|0.114850|0.173490|0.218615|0.302353|0.500000| |2.679861|2.891982|5.031109|0.105138|4.452047|6.849478|6.931742|4.700635|28.767606|5.637051|8.883601|17.650485|12.577953|7.171077|13.091097|6.561499|3.747662|3.567980|2.849228|2.491820|2.557344|3.035237|17.080294|6.400268|4.191278|3.451358|3.341517|3.901201|3.633709|0.064764|0.074677|0.077778|0.073266|0.077271|0.113249|0.110846|0.217601|0.190401|0.500000| |2.307672|2.510227|4.259170|0.089774|3.446671|4.701592|5.625920|4.329933|30.740471|6.896271|8.912646|17.632704|12.695673|5.791822|9.014712|5.992402|3.353523|3.026403|2.483527|2.260551|2.392890|2.865270|16.494305|9.032480|6.323553|4.885488|4.441946|5.079568|3.275394|0.056806|0.065104|0.065167|0.065849|0.066771|0.089867|0.085511|0.133860|0.130623|0.304350|0.500000| |2.048478|2.261460|3.704736|0.074337|3.059719|3.850301|4.494401|3.713734|27.469440|5.749564|6.372080|9.102511|26.055627|9.308545|10.863576|10.530624|4.922905|3.946728|3.102257|2.868081|3.192966|4.141155|21.415318|8.434281|5.136798|4.736801|5.217764|6.244342|2.916623|0.051374|0.056217|0.058108|0.059394|0.062392|0.085437|0.075967|0.117545|0.098520|0.182481|0.231659|0.500000| |1.873425|2.056426|3.242787|0.063527|2.726981|3.194231|3.438169|2.979897|21.290291|3.792069|4.110378|4.935969|10.733037|9.404128|10.824870|26.063961|9.278466|5.847889|4.330985|4.067017|4.853142|7.391652|29.910791|5.292464|3.329025|3.275976|3.774832|4.292805|2.508359|0.047696|0.050473|0.053729|0.053716|0.058305|0.079358|0.069323|0.101132|0.080396|0.121976|0.122048|0.242664|0.500000| 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