Version2.0 2020-08-10T18:16:24Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 29-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1)c2nc(cs2)C(=O)Nc3ccc(nc3)NC(=O)C4CC4 C66789882 RHF 6-31G(d) (6D,7F) COc1ccc(cc1)c2nc(cs2)C(=O)Nc3ccc(nc3)NC(=O)C4CC4 C01[X(C20H18N4O3S1)] 132 C1 460 COc1ccc(cc1)c1scc(n1)C(=O)Nc1ccc(nc1)NC(=O)C1CC1 COc1ccc(cc1)c1scc(n1)C(=O)Nc1ccc(nc1)NC(=O)C1CC1 COc1ccc(cc1)c2scc(n2)C(=O)Nc3ccc(NC(=O)C4CC4)nc3 InChIKey=UCPLVGBRZRMPKV-UHFFFAOYSA-N InChI=1S/C20H18N4O3S/c1-27-15-7-4-13(5-8-15)20-23-16(11-28-20)19(26)22-14-6-9-17(21-10-14)24-18(25)12-2-3-12/h4-12H,2-3H2,1H3,(H,22,26)(H,21,24,25) InChI=1/C20H18N4O3S/c1-27-15-7-4-13(5-8-15)20-23-16(11-28-20)19(26)22-14-6-9-17(21-10-14)24-18(25)12-2-3-12/h4-12H,2-3H2,1H3,(H,22,26)(H,21,24,25)/f/h22,24H COc1ccc(cc1)c2nc(cs2)C(=O)Nc3ccc(nc3)NC(=O)C4CC4 C01[X(C20H18N4O3S1)] 132 C01 460 COc1ccc(cc1)c1scc(n1)C(=O)Nc1ccc(nc1)NC(=O)C1CC1 CO[C]1[CH][CH][C]([CH][CH]1)[C]1[S][CH]=C(N=1)C(=O)N[C]1[CH][CH][C]([N][CH]1)NC(=O)C1CC1 CO[C]1[CH][CH][C]([CH][CH]1)c2scc(n2)C(=O)N[C]3[CH][CH][C]([N][CH]3)NC(=O)C4CC4 InChIKey=UCPLVGBRZRMPKV-UHFFFAOYSA-N InChI=1S/C20H18N4O3S/c1-27-15-7-4-13(5-8-15)20-23-16(11-28-20)19(26)22-14-6-9-17(21-10-14)24-18(25)12-2-3-12/h4-12H,2-3H2,1H3,(H,22,26)(H,21,24,25) InChI=1/C20H18N4O3S/c1-27-15-7-4-13(5-8-15)20-23-16(11-28-20)19(26)22-14-6-9-17(21-10-14)24-18(25)12-2-3-12/h4-12H,2-3H2,1H3,(H,22,26)(H,21,24,25)/f/h22,24H 2407.5238900090 -1607.7565005 1-A 23830.8307 103 357 460 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.99369 -20.60544 -20.53229 -20.52624 -15.60308 -15.59772 -15.58525 -15.56373 -11.36293 -11.35474 -11.33249 -11.31917 -11.31158 -11.29479 -11.28184 -11.28043 -11.28016 -11.27158 -11.25970 -11.25795 -11.25674 -11.24407 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629.5893 654.6997 656.1225 669.5914 692.6215 696.5450 715.6757 751.9455 754.4396 802.9242 826.2864 831.9860 842.6640 845.7656 865.0408 876.1092 902.6238 904.6690 925.2972 934.6983 939.6964 948.4972 954.2247 980.5689 981.8752 1023.5552 1032.2126 1046.5808 1066.1232 1084.6900 1097.2399 1098.7790 1119.0536 1129.7948 1138.6400 1180.7648 1195.6917 1206.1014 1214.9180 1219.2088 1226.6821 1227.9597 1242.0459 1281.2212 1284.2663 1293.7663 1302.8909 1304.5254 1325.3633 1326.1316 1334.4773 1356.1136 1383.6009 1397.9313 1430.9507 1439.8606 1448.0386 1459.8228 1471.4332 1549.2808 1567.1127 1576.0711 1602.7480 1631.2943 1650.6804 1651.4307 1658.6624 1662.6893 1679.7340 1697.5006 1715.9543 1733.1634 1767.9113 1772.7843 1801.7324 1813.4401 1827.6204 1943.7127 1949.7318 3213.5467 3278.8576 3322.7977 3328.0355 3335.4962 3343.8116 3345.3147 3371.6916 3399.5895 3401.4097 3411.1865 3416.2522 3424.6249 3457.3708 3472.7864 3476.8186 3857.7071 3877.6467 4.3406 4.0878 5.1752 6.0452 5.3439 5.4095 4.3546 6.1678 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1764.92 1766.76 1787.03 1843.39 1847.77 1861.44 1874.57 1876.92 1906.90 1908.01 1920.02 1951.15 1990.69 2011.31 2058.82 2071.64 2083.40 2100.36 2117.06 2229.07 2254.73 2267.61 2306.00 2347.07 2374.96 2376.04 2386.45 2392.24 2416.76 2442.32 2468.88 2493.64 2543.63 2550.64 2592.29 2609.14 2629.54 2796.57 2805.23 4623.58 4717.54 4780.76 4788.30 4799.04 4811.00 4813.16 4851.11 4891.25 4893.87 4907.94 4915.22 4927.27 4974.39 4996.57 5002.37 5550.38 5579.07 0.383434 0.406849 0.407794 0.324186 -1607.373067 -1607.349651 -1607.348707 -1607.432314 2.804193D-04 MUNgauss RevisionA2.0 retrievium 10-Aug-2020 DUDE COc1ccc(cc1)c2nc(cs2)C(=O)Nc3ccc(nc3)NC(=O)C4CC4 C66789882 RHF 6-31G(d) (6D,10F) C1 394.109962 |X|Y|Z| 143.881294 54.160945 13.984523 47.765326 24 6 7 16 19 4 1 |36.858105| |13.590676|73.516695| |8.015042|25.238731|36.858105| |5.259170|14.607170|13.668574|36.858105| |3.990210|9.439567|7.937611|13.856845|36.858105| |3.780964|8.191325|6.814804|7.898121|13.645493|36.858105| 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|1.268189|2.269450|1.383280|1.363395|1.467079|1.635235|1.668138|1.520301|1.791728|2.769734|2.173625|1.960254|12.034848|2.611401|4.848636|3.920078|3.626259|4.478619|6.554658|6.524208|6.185756|3.693530|11.457118|15.852296|73.516695| |1.240798|2.190494|1.320108|1.284081|1.360026|1.506601|1.564137|1.452028|1.609939|2.456569|1.864491|1.682212|10.649362|2.156030|3.859576|3.286854|2.937683|3.242098|4.213918|5.062013|5.616549|3.238009|10.814800|12.755044|14.349424|36.858105| |1.140293|2.018079|1.210636|1.183923|1.251249|1.372291|1.413087|1.318478|1.463810|2.209249|1.684201|1.541777|9.807000|1.925925|3.486554|2.869431|2.494735|2.765995|3.452355|3.831638|4.380784|2.665341|7.025265|7.434744|11.612260|12.641120|36.858105| |1.144891|2.022028|1.212895|1.183335|1.249826|1.373594|1.419079|1.324253|1.464231|2.210276|1.683403|1.540019|9.801212|1.924302|3.480179|2.869652|2.494636|2.765567|3.451461|3.831483|4.381381|2.665479|7.025039|7.434606|11.612437|12.641129|12.847535|36.858105| |17.567465|16.435617|7.039066|4.765494|3.798289|3.731738|4.581750|6.727142|2.935365|3.720665|2.284614|2.135623|17.137371|2.052264|3.237682|2.935882|1.957558|1.714379|1.589875|1.644732|2.506185|2.032727|2.064173|1.369307|2.335314|1.292910|1.185920|1.186395|0.500000| |17.567434|16.435186|7.031946|4.760130|3.794509|3.728782|4.578572|6.722860|2.933309|3.684024|2.273288|2.141600|17.313871|2.032801|3.217624|2.883946|1.917611|1.688034|1.562464|1.607114|2.433886|1.973912|2.015892|1.342075|2.297108|1.265636|1.158374|1.169729|0.298749|0.500000| |17.653630|17.001119|5.889327|4.422320|3.418953|3.178417|3.621529|4.903863|2.555052|3.188574|2.011096|1.927604|15.643379|1.805953|2.895607|2.535348|1.699157|1.515052|1.410710|1.446919|2.169804|1.741686|1.829012|1.227400|2.106344|1.163826|1.075035|1.078720|0.299965|0.299983|0.500000| |4.873108|13.503329|8.951128|17.745080|8.911456|5.618819|4.968699|5.656047|4.099127|4.482746|2.787136|2.831389|26.252820|2.314922|3.690571|3.067989|1.954006|1.742820|1.569513|1.556039|2.301573|1.902581|1.920045|1.292754|2.259278|1.199605|1.112682|1.110874|0.120047|0.119869|0.121535|0.500000| |3.339597|7.645895|5.661051|9.022075|17.717116|8.857261|5.651479|4.955889|6.943491|6.476752|4.000321|4.314563|48.647846|3.057345|4.811358|3.853040|2.349008|2.085038|1.825940|1.770455|2.603656|2.202130|2.142503|1.439291|2.540053|1.313972|1.216013|1.212365|0.088415|0.088281|0.082436|0.216515|0.500000| |3.913639|7.464627|5.657182|4.969330|5.666102|8.951355|17.755331|8.953238|7.153462|10.040686|4.858132|3.984801|30.906227|4.030940|5.735108|5.991077|3.541119|2.843587|2.465085|2.499070|3.947899|3.545045|2.940930|1.888580|3.238364|1.706687|1.525685|1.536768|0.113066|0.113056|0.089051|0.107841|0.124156|0.500000| |7.440514|12.482289|8.862065|5.628268|4.959764|5.639405|8.968910|17.767224|4.143082|5.286983|3.037168|2.733768|21.959476|2.664300|4.065215|3.875355|2.499538|2.120371|1.924292|1.985744|3.083117|2.588335|2.434508|1.590384|2.711064|1.477101|1.336022|1.345116|0.223420|0.223743|0.145614|0.124080|0.107642|0.217518|0.500000| |1.912536|3.755592|2.475329|2.737464|3.409230|3.865829|3.216466|2.630280|5.452201|7.794805|8.805007|17.824457|54.810726|6.728694|12.481050|6.263561|3.597317|3.405781|2.738801|2.423252|3.379239|2.926589|2.805098|1.903198|3.493222|1.661205|1.534280|1.531429|0.053027|0.053246|0.048482|0.069502|0.101179|0.090725|0.065865|0.500000| |2.323761|4.323568|2.888904|2.847684|3.331577|4.361859|4.507252|3.481717|5.433191|11.557867|7.871059|5.065848|29.111923|9.564053|10.900570|26.026292|9.271090|5.704307|4.282594|4.138477|6.755468|7.555576|4.364118|2.686402|4.646752|2.284537|1.994553|1.995912|0.067389|0.065836|0.057084|0.068658|0.085699|0.155764|0.092493|0.118224|0.500000| |1.600903|2.955691|1.872973|1.895758|2.145956|2.491162|2.437370|2.086825|2.981756|4.971085|4.442190|3.763840|20.265206|6.794888|14.944462|9.427191|8.896721|17.815921|8.949587|5.676082|6.782017|5.692185|5.649846|3.718476|7.165546|2.881990|2.539572|2.538944|0.045703|0.045218|0.040794|0.048146|0.058591|0.075046|0.056161|0.106452|0.141994|0.500000| |1.414216|2.561506|1.587154|1.578620|1.732334|1.964884|1.979185|1.758428|2.221941|3.538490|2.884505|2.542201|14.935880|3.723197|7.158995|5.625321|5.651548|8.918436|17.835599|8.892427|7.783960|5.058645|9.459158|6.769682|14.977461|4.430085|3.743106|3.741297|0.040602|0.040013|0.036387|0.040524|0.046973|0.060622|0.048388|0.071148|0.097749|0.214433|0.500000| |2.139859|3.816007|2.439250|2.313865|2.539250|3.100412|3.417606|2.921554|3.397202|5.862372|4.047809|3.153420|19.583586|4.820591|7.081974|9.961511|8.905006|5.677939|5.046131|5.913067|12.749986|17.677802|6.031675|3.394373|5.515067|2.874639|2.401772|2.401966|0.063287|0.060952|0.053174|0.056997|0.065130|0.115661|0.082630|0.079178|0.230244|0.124270|0.109283|0.500000| |1.480406|2.605855|1.588238|1.529071|1.627904|1.842453|1.946433|1.784512|1.973882|3.089260|2.306798|2.010773|12.645388|2.717910|4.687565|4.411899|4.200008|4.346559|5.777046|9.505093|11.209982|5.247655|26.053836|9.380260|10.832406|7.645307|4.917818|4.918018|0.043223|0.042055|0.038123|0.039174|0.043148|0.060371|0.050753|0.054040|0.086043|0.098854|0.142860|0.125219|0.500000| |1.276307|2.239621|1.345924|1.300376|1.370046|1.518872|1.591238|1.485476|1.608725|2.451192|1.835478|1.648787|10.536340|2.100821|3.703192|3.238077|2.873145|3.054444|3.845698|4.836970|5.751242|3.271755|10.174025|8.670114|10.333041|17.707766|8.599199|8.599074|0.037085|0.036192|0.033246|0.033706|0.036589|0.048354|0.042254|0.044876|0.063475|0.074723|0.107027|0.082413|0.240203|0.500000| |1.111629|1.961214|1.171178|1.142783|1.201638|1.312013|1.354315|1.272008|1.389237|2.083974|1.576398|1.447478|9.293489|1.781186|3.202544|2.649776|2.269709|2.461461|2.981414|3.330119|3.967123|2.443753|5.893982|5.521720|8.600654|8.610921|17.717523|8.613999|0.032177|0.031312|0.029189|0.029902|0.032415|0.040477|0.035898|0.039905|0.051679|0.062987|0.087615|0.062265|0.120636|0.212944|0.500000| |1.123544|1.998659|1.201703|1.181942|1.254338|1.373723|1.403776|1.304602|1.474791|2.226273|1.713983|1.576363|9.960676|1.970804|3.611519|2.905022|2.523146|2.858127|3.577134|3.790634|4.251864|2.633047|6.615345|7.070294|12.845601|8.638237|17.741499|8.665753|0.032408|0.031629|0.029426|0.030892|0.034008|0.041975|0.036522|0.043861|0.055567|0.073916|0.111435|0.065346|0.122589|0.171934|0.291341|0.500000| |1.130932|2.005092|1.205406|1.180963|1.251942|1.375912|1.413650|1.314005|1.475512|2.228033|1.712577|1.573223|9.950537|1.967896|3.599688|2.905407|2.522975|2.857340|3.575474|3.790386|4.252781|2.633271|6.615036|7.070109|12.846035|8.638249|8.665758|17.741463|0.032429|0.032135|0.029591|0.030808|0.033836|0.042479|0.036927|0.043717|0.055631|0.073883|0.111332|0.065355|0.122596|0.171932|0.171239|0.213239|0.500000| 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