Version2.3 2021-03-31T13:17:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 24-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(n(c(c1C#N)NC(=O)CSc2nnc(n2C)c3ccncc3)Cc4ccco4)C C09834439 RHF 6-31G(d) (6D,7F) Cc1c(n(c(c1C#N)NC(=O)CSc2nnc(n2C)c3ccncc3)Cc4ccco4)C C01[X(C22H21N7O2S1)] 153 C1 526 N#Cc1c(C)c(n(c1NC(=O)CSc1nnc(n1C)c1ccncc1)Cc1ccco1)C N#Cc1c(C)c(n(c1NC(=O)CSc1nnc(n1C)c1ccncc1)Cc1ccco1)C Cn1c(SCC(=O)Nc2n(Cc3occc3)c(C)c(C)c2C#N)nnc1c4ccncc4 InChIKey=JNLSXYOCGPBSKX-UHFFFAOYSA-N InChI=1S/C22H21N7O2S/c1-14-15(2)29(12-17-5-4-10-31-17)21(18(14)11-23)25-19(30)13-32-22-27-26-20(28(22)3)16-6-8-24-9-7-16/h4-10H,12-13H2,1-3H3,(H,25,30) InChI=1/C22H21N7O2S/c1-14-15(2)29(12-17-5-4-10-31-17)21(18(14)11-23)25-19(30)13-32-22-27-26-20(28(22)3)16-6-8-24-9-7-16/h4-10H,12-13H2,1-3H3,(H,25,30)/f/h25H Cc1c(n(c(c1C#N)NC(=O)CSc2nnc(n2C)c3ccncc3)Cc4ccco4)C C01[X(C22H21N7O2S1)] 153 C01 526 N#Cc1c(C)c(n(c1NC(=O)CSc1nnc(n1C)c1ccncc1)Cc1ccco1)C 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715.50 727.78 769.19 779.94 814.46 830.64 906.73 913.38 925.17 948.47 951.43 993.86 1030.40 1046.55 1053.90 1078.57 1097.58 1114.57 1121.75 1159.33 1178.93 1202.46 1215.86 1240.48 1260.63 1340.25 1354.57 1358.96 1399.45 1412.45 1421.45 1453.26 1472.36 1477.30 1523.12 1536.80 1550.29 1572.89 1582.65 1588.87 1625.88 1630.76 1665.69 1667.92 1687.42 1697.07 1710.41 1720.49 1742.40 1758.90 1797.10 1812.24 1827.82 1837.28 1844.16 1851.09 1875.54 1902.26 1936.57 1944.96 1973.65 2007.10 2037.80 2120.66 2139.25 2143.91 2180.21 2186.61 2224.97 2233.48 2247.53 2264.71 2272.35 2276.11 2300.85 2314.80 2338.23 2343.27 2351.68 2354.72 2363.11 2365.40 2380.67 2382.03 2392.88 2409.57 2420.45 2454.75 2505.65 2517.77 2556.04 2594.75 2611.58 2623.29 2849.59 3727.43 4613.92 4619.13 4666.06 4689.73 4699.89 4699.96 4733.86 4739.96 4774.31 4775.10 4778.95 4820.66 4826.35 4848.31 4858.78 4887.64 4916.67 4942.55 4962.11 5013.88 5534.04 0.442286 0.470992 0.471936 0.376162 -1773.224202 -1773.195497 -1773.194552 -1773.290327 3.212309D-04 MUNgauss RevisionA2.1 retrievium 31-Mar-2021 DUDE Cc1c(n(c(c1C#N)NC(=O)CSc2nnc(n2C)c3ccncc3)Cc4ccco4)C C09834439 RHF 6-31G(d) (6D,10F) C1 447.147745 |X|Y|Z| 143.662929 51.923924 33.618276 63.061247 26 6 7 8 16 18 6 1 1 |36.858105| |12.685893|36.858105| |7.372937|14.026111|36.858105| |5.148466|8.549199|13.761227|53.358707| |5.146679|8.443821|8.561859|19.194053|36.858105| |7.331098|13.297585|8.534295|11.774639|13.994749|36.858105| |6.025083|7.417153|5.256171|7.245866|7.713155|13.337995|36.858105| |4.826865|5.249362|4.009886|5.522754|5.416083|7.423479|16.739787|53.358707| |3.793129|5.249990|5.334404|10.699140|13.589137|7.671168|6.274442|6.810018|53.358707| |3.195801|4.158194|4.309653|8.074186|7.816676|5.461922|4.853280|5.680536|18.975929|36.858105| |3.167730|4.085042|4.377072|8.016288|6.784380|4.994362|4.305716|5.041605|11.504385|15.952463|73.516695| |2.627962|3.219725|3.256916|5.616445|5.093276|4.069001|3.974650|5.026130|10.762782|12.571176|14.163547|36.858105| |2.220022|2.626221|2.696976|4.450712|3.694444|3.109807|3.032158|3.916921|6.519080|7.003920|11.817747|10.511512|388.023441| |1.927788|2.221740|2.249227|3.600792|2.970906|2.599064|2.615009|3.486920|5.100487|4.689175|7.512535|7.105318|77.029671|36.858105| |1.912785|2.196766|2.204959|3.516109|2.932219|2.586491|2.639220|3.557930|5.077928|4.358370|6.649428|6.651985|49.698751|14.830375|53.358707| |1.690121|1.903858|1.906238|2.971160|2.428840|2.194556|2.253099|3.075231|4.019311|3.327272|5.284859|4.516643|35.175909|8.944264|19.076550|53.358707| |1.601367|1.794007|1.804536|2.793857|2.252636|2.042825|2.083321|2.835255|3.655351|3.088179|5.096091|4.033900|35.234177|8.905191|12.121363|20.204619|36.858105| |1.711102|1.935725|1.959442|3.065699|2.472282|2.212621|2.232346|3.003802|4.048564|3.585631|6.045088|4.760886|49.475391|14.033495|11.902174|11.910916|13.908526|53.358707| |1.635612|1.835486|1.865050|2.883507|2.286450|2.064684|2.068951|2.775878|3.631575|3.228010|5.733634|3.952872|42.463331|7.579845|7.247661|7.221550|7.456983|17.842948|36.858105| |1.426725|1.576019|1.583626|2.411837|1.917979|1.766012|1.803443|2.467452|3.025583|2.495384|4.198971|3.074242|25.927545|5.317557|7.267398|10.641895|12.898753|10.222915|6.014708|36.858105| |1.362588|1.490536|1.484129|2.236484|1.784707|1.667344|1.723572|2.385737|2.786057|2.246250|3.755327|2.722866|21.684632|4.188394|6.087462|8.710243|7.700955|7.048092|4.361843|13.722699|36.858105| |1.240511|1.345561|1.341416|2.002094|1.581193|1.487766|1.533502|2.122423|2.427807|1.937595|3.278748|2.279812|18.015274|3.257007|4.615728|6.003109|5.100520|5.337600|3.588901|7.997682|13.773748|36.858105| |1.182771|1.281947|1.286203|1.916529|1.498376|1.406094|1.436149|1.974289|2.284459|1.829761|3.135721|2.121692|17.061175|2.998719|4.110155|5.119359|4.472506|4.981591|3.538076|6.844876|7.985320|14.414527|53.358707| |1.222552|1.333255|1.346989|2.019528|1.572133|1.461940|1.480242|2.019125|2.407200|1.952810|3.370998|2.271592|18.846746|3.333824|4.421613|5.452930|5.062420|5.780816|4.238523|7.989948|7.054772|8.437127|19.660986|36.858105| |1.337854|1.473229|1.492357|2.262652|1.771399|1.629665|1.645527|2.235126|2.754104|2.271983|3.904770|2.709103|23.280916|4.367960|5.644814|7.189722|7.575118|8.261805|5.835084|13.721546|8.008775|7.060211|10.876752|13.756098|36.858105| |3.764887|5.237460|7.525173|17.805330|7.646944|5.277650|3.870833|4.321064|8.763864|5.596105|10.278331|4.066428|23.964886|2.711635|3.570155|3.021201|2.100449|3.153841|2.185936|1.813115|1.662208|1.490563|1.957443|1.528900|1.719278|36.858105| |3.271697|4.282006|5.560105|10.510055|5.860062|4.373413|3.420884|3.934551|7.530036|4.659509|7.858031|3.762793|21.937354|2.616810|3.549051|3.029714|2.075678|3.049748|2.077328|1.798949|1.656628|1.487866|1.951416|1.519779|1.703889|12.751116|36.858105| 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|2.489121|3.035307|3.115969|5.382489|4.716580|3.753204|3.621247|4.585944|9.792896|8.860846|10.861851|17.625575|56.409380|6.828283|9.908566|6.579101|4.112554|6.277253|3.701913|3.125897|2.770852|2.315420|2.927767|2.301308|2.746545|4.043126|3.999369|4.396071|3.521110|3.071601|5.744468|2.603078|0.066701|0.067177|0.062802|0.213040|0.500000| |2.635478|3.163294|3.075850|5.095966|4.767161|4.080697|4.279103|5.650890|9.502785|8.896264|11.063357|17.601590|56.335736|6.635154|9.150492|6.318459|4.048504|6.260982|3.783475|3.099176|2.816208|2.340073|2.916502|2.257548|2.669575|3.519543|3.285179|3.350590|2.807884|2.586749|4.939038|2.520852|0.072520|0.071277|0.065088|0.206955|0.303323|0.500000| 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|1.518333|1.683373|1.699267|2.591074|2.049513|1.880166|1.901569|2.576596|3.203250|2.769251|4.902655|3.315255|32.297783|5.728977|6.166550|6.636415|7.036194|12.492320|17.668982|6.756508|4.898912|4.103210|5.593754|5.004681|6.879472|1.949254|1.863274|1.951948|1.739076|1.599852|2.937318|1.548458|0.042605|0.040844|0.039628|0.064466|0.087223|0.090673|0.301835|0.299992|0.500000| |1.412827|1.544068|1.525831|2.297669|1.852116|1.739755|1.818280|2.538426|2.903665|2.319186|3.824926|2.836734|21.797729|4.218725|6.465900|9.360511|7.102128|6.628131|3.967861|8.891355|17.762220|8.893429|7.748522|5.050246|5.668093|1.691215|1.688237|1.798418|1.669515|1.533087|2.736139|1.381110|0.039216|0.039077|0.036673|0.062042|0.080296|0.083418|0.097148|0.095570|0.119169|0.500000| |1.195452|1.288675|1.278800|1.896374|1.498504|1.421409|1.473225|2.050482|2.284468|1.802294|3.044135|2.098231|16.194942|2.852898|4.095947|5.166070|4.136514|4.491923|3.036767|5.666228|8.923210|17.714402|12.715025|5.922648|5.048691|1.403801|1.404038|1.488165|1.402173|1.298398|2.306424|1.177694|0.033237|0.033059|0.031353|0.048205|0.059173|0.060342|0.075143|0.077321|0.094677|0.214017|0.500000| |1.167009|1.269524|1.287748|1.923675|1.484935|1.381652|1.391025|1.890489|2.254212|1.824870|3.180974|2.087180|17.323566|2.948053|3.858953|4.562714|4.101344|4.986783|3.811732|5.662810|5.045482|5.919787|12.721158|17.709448|8.916974|1.463274|1.453788|1.549789|1.441393|1.323387|2.359249|1.202909|0.032395|0.031800|0.030906|0.046295|0.058644|0.057138|0.088513|0.107294|0.122979|0.109173|0.129955|0.500000| |1.362387|1.507530|1.539514|2.345338|1.822136|1.662166|1.660756|2.236516|2.833620|2.364481|4.112565|2.800242|24.894935|4.541876|5.585411|6.646210|6.879028|8.716140|6.682168|8.839209|5.655012|5.052861|7.770059|8.934394|17.742068|1.801294|1.779266|1.914267|1.738951|1.575434|2.827103|1.422457|0.037732|0.036902|0.035880|0.057835|0.078733|0.074967|0.135055|0.197557|0.207416|0.123758|0.109230|0.215510|0.500000| |3.333694|4.479474|5.766955|12.503016|7.067745|4.814122|3.714597|4.226364|9.467057|6.937427|13.666573|4.801347|28.767191|3.100587|3.986953|3.319087|2.323262|3.559312|2.472016|1.980502|1.792475|1.597057|2.100899|1.654207|1.879589|17.673625|9.005274|6.890280|4.637505|4.446237|10.212569|4.867252|0.085916|0.083361|0.087577|0.148316|0.130114|0.110043|0.072326|0.069687|0.060332|0.050429|0.041495|0.043924|0.055142|0.500000| |3.661212|4.850314|7.225184|12.600299|5.759450|4.500494|3.390879|3.851320|6.553714|4.437070|8.573568|3.387267|21.108224|2.417895|3.158401|2.723120|1.917610|2.875897|2.028715|1.678121|1.541460|1.394524|1.842989|1.440210|1.607726|17.636502|8.981405|5.822982|4.500336|4.862797|12.535376|7.381974|0.091573|0.089346|0.101309|0.111780|0.092696|0.083010|0.059061|0.057281|0.050611|0.043348|0.036543|0.038532|0.046906|0.304743|0.500000| |2.512105|3.112160|3.608942|6.432286|4.425233|3.400420|2.913213|3.509394|6.956819|4.888962|7.893547|4.465159|26.507165|3.237133|4.431907|3.719593|2.518793|3.700922|2.453163|2.142146|1.934700|1.717948|2.255885|1.778020|2.027318|6.350865|8.832422|17.793537|8.438752|5.856772|10.460153|3.253447|0.064350|0.066804|0.066558|0.134477|0.145026|0.102612|0.068271|0.069955|0.060156|0.054381|0.044518|0.047055|0.059411|0.191647|0.141755|0.500000| |2.234923|2.621982|2.952872|4.659476|3.199168|2.728073|2.413504|2.978002|4.583719|3.038707|4.960299|2.899538|17.699076|2.342693|3.334552|2.970617|1.999366|2.803943|1.870853|1.769619|1.648326|1.494558|1.962470|1.518590|1.682926|4.033165|5.840896|8.433821|17.803875|8.833188|10.449849|2.817736|0.056345|0.061378|0.060546|0.095439|0.091727|0.072919|0.051452|0.052950|0.047424|0.046601|0.039361|0.040419|0.048448|0.105419|0.100596|0.192862|0.500000| |2.702543|3.126203|3.619300|5.239178|3.371099|3.019166|2.582754|3.125532|4.327462|2.741885|4.592941|2.470031|15.015795|1.937932|2.713094|2.428704|1.656955|2.342484|1.597439|1.482788|1.398881|1.279492|1.679375|1.288466|1.411542|4.274376|6.034991|5.817420|8.618996|17.838267|16.491410|3.665876|0.065687|0.074606|0.075514|0.088235|0.073789|0.063885|0.044781|0.044783|0.040877|0.039740|0.034003|0.034410|0.040396|0.100580|0.112844|0.123113|0.195182|0.500000| |4.717547|5.761961|8.859642|9.169668|4.704790|4.434443|3.359589|3.823038|5.000802|3.179900|5.784055|2.585266|15.964525|1.928688|2.584149|2.281227|1.596308|2.334105|1.643342|1.422697|1.334312|1.219522|1.605611|1.237050|1.358862|6.422838|5.701105|4.103061|3.821152|4.746799|12.126403|17.568904|0.108618|0.114180|0.144896|0.092161|0.071229|0.067062|0.047605|0.045826|0.041874|0.037812|0.032339|0.033120|0.039095|0.132952|0.212599|0.096629|0.087890|0.124126|0.500000| |4.803625|5.825638|8.851114|9.031465|4.688390|4.456484|3.380276|3.844916|4.956653|3.326702|6.427466|2.640096|16.784381|1.975887|2.591415|2.283241|1.619484|2.403809|1.721226|1.442811|1.345991|1.230448|1.625613|1.257661|1.384067|6.165932|4.638511|3.516871|3.111134|3.530048|8.301541|17.533848|0.118720|0.108628|0.147058|0.088157|0.070507|0.068266|0.050533|0.048052|0.043746|0.037989|0.032536|0.033743|0.039997|0.139465|0.223558|0.088032|0.073639|0.090667|0.300984|0.500000| |6.619906|6.955062|8.963778|7.638319|4.383395|4.660589|3.589815|4.085733|4.553802|2.933543|5.398730|2.396306|14.936678|1.807681|2.412815|2.142679|1.507078|2.204119|1.564751|1.350245|1.274743|1.168334|1.535522|1.177431|1.287418|4.667934|3.971234|3.107639|2.897773|3.395478|7.728166|17.626017|0.147901|0.145645|0.240265|0.084352|0.064507|0.063683|0.045735|0.043269|0.040148|0.036227|0.031103|0.031512|0.036862|0.106660|0.144724|0.076928|0.069469|0.091150|0.302494|0.302986|0.500000| 1771.733879 -10344.771310 3917.046400 -209.816395 -4865.807427 3092.140884 -1773.666543 2.001091 40C8E40000000012 44D913B776F42422 445B6F479E94F0D4 41ECE54DAFFFFFFF 37C16C2614EA07FF 4443CA5679BA4D3A