Version2.1 2020-12-17T09:19:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 06-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1c(nc([nH]c1=O)n2c(cc(n2)c3cccs3)NC(=O)c4ccc(cc4OC)OC)C C11855076 RHF 6-31G(d) (6D,7F) CCc1c(nc([nH]c1=O)n2c(cc(n2)c3cccs3)NC(=O)c4ccc(cc4OC)OC)C C01[X(C23H23N5O4S1)] 162 C1 545 COc1cc(OC)ccc1C(=O)Nc1cc(nn1c1nc(C)c(c(=O)[nH]1)CC)c1cccs1 COc1cc(OC)ccc1C(=O)Nc1cc(nn1c1nc(C)c(c(=O)[nH]1)CC)c1cccs1 CCC1=C(C)N=C(NC1=O)n2nc(cc2NC(=O)c3ccc(OC)cc3OC)c4sccc4 InChIKey=CXYFZOPPXDOABZ-UHFFFAOYSA-N InChI=1S/C23H23N5O4S/c1-5-15-13(2)24-23(26-21(15)29)28-20(12-17(27-28)19-7-6-10-33-19)25-22(30)16-9-8-14(31-3)11-18(16)32-4/h6-12H,5H2,1-4H3,(H,25,30)(H,24,26,29) InChI=1/C23H23N5O4S/c1-5-15-13(2)24-23(26-21(15)29)28-20(12-17(27-28)19-7-6-10-33-19)25-22(30)16-9-8-14(31-3)11-18(16)32-4/h6-12H,5H2,1-4H3,(H,25,30)(H,24,26,29)/f/h25-26H CCc1c(nc([nH]c1=O)n2c(cc(n2)c3cccs3)NC(=O)c4ccc(cc4OC)OC)C C01[X(C23H23N5O4S1)] 162 C01 545 COc1cc(OC)ccc1C(=O)Nc1cc(nn1c1nc(C)c(c(=O)[nH]1)CC)c1cccs1 CCC1=C(C)[N][C](NC1=O)N1[N][C]([CH]=C1NC(=O)[C]1[CH][CH][C]([CH][C]1OC)OC)C1=[CH][CH]=[CH]S1 CCC1=C(C)[N][C](NC1=O)N2[N][C](C=C2NC(=O)[C]3[CH][CH][C]([CH][C]3OC)OC)c4sccc4 InChIKey=CXYFZOPPXDOABZ-UHFFFAOYSA-N InChI=1S/C23H23N5O4S/c1-5-15-13(2)24-23(26-21(15)29)28-20(12-17(27-28)19-7-6-10-33-19)25-22(30)16-9-8-14(31-3)11-18(16)32-4/h6-12H,5H2,1-4H3,(H,25,30)(H,24,26,29) InChI=1/C23H23N5O4S/c1-5-15-13(2)24-23(26-21(15)29)28-20(12-17(27-28)19-7-6-10-33-19)25-22(30)16-9-8-14(31-3)11-18(16)32-4/h6-12H,5H2,1-4H3,(H,25,30)(H,24,26,29)/f/h25-26H 3397.3764725942 -1853.5713834 1-A 20786.9552 122 423 545 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97221 -20.60589 -20.59948 -20.53892 -20.52906 -15.67102 -15.62704 -15.60901 -15.59601 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1748.69 1773.65 1787.05 1817.04 1834.77 1843.39 1861.15 1861.81 1874.61 1892.69 1896.26 1935.91 1977.20 1983.15 1992.58 2003.09 2018.56 2042.04 2044.26 2114.95 2142.20 2151.28 2179.95 2199.63 2235.12 2243.72 2276.94 2287.15 2331.17 2341.21 2342.03 2345.83 2358.56 2369.53 2371.30 2375.30 2376.09 2384.17 2385.24 2387.78 2413.57 2429.36 2448.70 2490.38 2542.03 2544.37 2564.51 2585.30 2610.00 2655.54 2812.79 2859.31 4606.29 4626.92 4628.03 4631.58 4664.50 4686.42 4708.01 4714.09 4722.05 4724.30 4736.18 4798.74 4806.49 4807.40 4851.46 4892.53 4916.11 4922.90 4931.14 4955.32 5051.15 5479.96 5520.93 0.472805 0.502041 0.502986 0.407463 -1853.098579 -1853.069342 -1853.068398 -1853.163920 3.203824D-04 MUNgauss RevisionA2.0 retrievium 17-Dec-2020 DUDE CCc1c(nc([nH]c1=O)n2c(cc(n2)c3cccs3)NC(=O)c4ccc(cc4OC)OC)C C11855076 RHF 6-31G(d) (6D,10F) C1 465.147076 |X|Y|Z| 111.347678 87.774492 26.158742 63.468093 24 6 7 16 18 5 1 |36.858105| |12.428411|36.858105| |7.494297|12.595663|36.858105| 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|8.833224|17.588919|8.883623|6.958179|6.325430|4.012672|5.760230|0.098451|5.619932|8.811010|4.240661|2.723906|2.318216|2.343955|3.723875|2.036803|1.983954|1.728754|1.621743|12.404948|3.824747|2.408247|3.766308|2.427715|2.594671|2.465592|2.225013|2.116465|2.194320|3.626571|1.834391|3.661494|2.066077|6.878257|0.209736|0.173130|0.212722|0.500000| |8.888031|17.592524|9.018096|5.728429|5.795035|4.090129|6.583127|0.115242|7.334130|13.366689|4.326197|2.676616|2.329956|2.446328|3.972117|2.157267|2.154272|1.865365|1.717177|12.899817|3.583128|2.238817|3.572907|2.182168|2.280845|2.129367|1.934367|1.871969|1.970645|3.321948|1.685047|3.176301|1.778770|4.732698|0.173232|0.212425|0.213843|0.304790|0.500000| |2.008048|2.173338|2.625690|2.941424|5.088346|4.180348|4.718391|0.098162|2.786407|4.396053|8.032641|8.783019|17.888164|8.473603|7.904085|6.364052|4.396015|3.697182|4.028788|44.203208|8.873811|6.344014|14.087113|4.241842|3.575130|2.848963|2.624331|2.851923|3.566741|6.689867|3.053714|3.942261|2.016991|2.631636|0.056831|0.056626|0.050146|0.057822|0.057572|0.500000| |2.175022|2.345425|2.773865|2.712907|4.225125|3.908739|5.771139|0.147818|3.395948|5.953086|6.291431|3.926645|4.485000|6.720216|9.373508|8.930183|17.762783|8.591428|5.735536|37.724268|4.175321|2.650355|4.758409|2.225661|2.112977|1.837332|1.698135|1.752420|1.983757|3.591678|1.794951|2.701769|1.447454|2.259890|0.058254|0.064572|0.054600|0.059368|0.065957|0.107272|0.500000| 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