Version2.1 2020-11-30T04:26:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 16-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)n2c3c(cn2)c(=O)n4c(n3)SC[C@H]4CC(=O)Nc5ccc(cc5)C(=O)N C14015570 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)n2c3c(cn2)c(=O)n4c(n3)SC[C@H]4CC(=O)Nc5ccc(cc5)C(=O)N C01[X(C23H20N6O3S1)] 153 C1 539 O=C(C[C@@H]1CSc2n1c(=O)c1c(n2)n(nc1)c1ccc(cc1)C)Nc1ccc(cc1)C(=O)N O=C(C[C@@H]1CSc2n1c(=O)c1c(n2)n(nc1)c1ccc(cc1)C)Nc1ccc(cc1)C(=O)N Cc1ccc(cc1)n2ncc3C(=O)N4[C@@H](CSC4=Nc23)CC(=O)Nc5ccc(cc5)C(N)=O InChIKey=YUALHOPVAOMNBV-QGZVFWFLSA-N InChI=1S/C23H20N6O3S/c1-13-2-8-16(9-3-13)29-21-18(11-25-29)22(32)28-17(12-33-23(28)27-21)10-19(30)26-15-6-4-14(5-7-15)20(24)31/h2-9,11,17H,10,12H2,1H3,(H2,24,31)(H,26,30)/t17-/m1/s1 InChI=1/C23H20N6O3S/c1-13-2-8-16(9-3-13)29-21-18(11-25-29)22(32)28-17(12-33-23(28)27-21)10-19(30)26-15-6-4-14(5-7-15)20(24)31/h2-9,11,17H,10,12H2,1H3,(H2,24,31)(H,26,30)/t17-/m1/s1/f/h26H,24H2 Cc1ccc(cc1)n2c3c(cn2)c(=O)n4c(n3)SC[C@H]4CC(=O)Nc5ccc(cc5)C(=O)N C01[X(C23H20N6O3S1)] 153 C01 539 O=C(C[C@@H]1CSc2n1c(=O)c1c(n2)n(nc1)c1ccc(cc1)C)Nc1ccc(cc1)C(=O)N O=C(N[C]1[CH][CH][C]([CH][CH]1)C(=O)N)C[C@@H]1CS[C]2[N][C]3[C]([CH][N][N@@]3[C]3[CH][CH][C]([CH][CH]3)C)C(=O)N12 C[C]1[CH][CH][C]([CH][CH]1)N2[N][CH][C]3[C]2[N][C]4SC[C@@H](CC(=O)N[C]5[CH][CH][C]([CH][CH]5)C(N)=O)N4C3=O InChIKey=YUALHOPVAOMNBV-QGZVFWFLSA-N InChI=1S/C23H20N6O3S/c1-13-2-8-16(9-3-13)29-21-18(11-25-29)22(32)28-17(12-33-23(28)27-21)10-19(30)26-15-6-4-14(5-7-15)20(24)31/h2-9,11,17H,10,12H2,1H3,(H2,24,31)(H,26,30)/t17-/m1/s1 InChI=1/C23H20N6O3S/c1-13-2-8-16(9-3-13)29-21-18(11-25-29)22(32)28-17(12-33-23(28)27-21)10-19(30)26-15-6-4-14(5-7-15)20(24)31/h2-9,11,17H,10,12H2,1H3,(H2,24,31)(H,26,30)/t17-/m1/s1/f/h26H,24H2 3178.1983840168 -1831.4850802 1-A 30027.1861 120 419 539 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 7 6 6 6 7 6 8 7 6 7 16 6 6 1 6 6 8 7 6 6 6 6 6 6 6 8 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 14.00307 31.97207 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 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 4488.0172 52881.4326 53784.8567 0.99999 -0.00290 0.00451 0.00294 0.99995 -0.00993 -0.00448 0.00995 0.99994 1 0.01930 0.00164 0.00161 0.40212 0.03413 0.03355 14.31 22.31 23.97 27.04 49.96 57.93 74.43 84.73 108.06 110.99 125.39 165.81 171.56 198.46 224.69 240.93 257.61 304.99 342.43 380.26 393.19 400.14 450.56 463.06 496.25 532.13 539.12 550.77 607.78 614.43 623.04 643.89 660.71 663.53 683.00 707.31 754.74 772.81 805.70 830.52 845.53 872.61 885.53 916.43 939.65 971.34 999.31 1002.87 1030.85 1044.95 1062.14 1090.55 1122.40 1130.95 1134.67 1155.07 1175.11 1188.69 1240.64 1244.44 1267.22 1271.34 1311.66 1339.46 1353.89 1356.74 1360.04 1396.61 1400.88 1453.31 1472.92 1524.09 1548.34 1551.58 1577.70 1583.54 1589.54 1600.69 1604.42 1612.01 1624.82 1642.43 1689.25 1697.38 1725.79 1726.11 1744.98 1750.14 1792.59 1805.48 1862.86 1868.22 1871.15 1881.09 1885.98 1890.84 1917.15 1917.48 1950.15 1956.19 2001.33 2029.17 2062.84 2073.34 2100.89 2113.17 2148.16 2156.10 2189.95 2243.64 2250.51 2256.97 2268.34 2276.21 2318.90 2344.07 2347.84 2362.63 2366.01 2433.68 2438.95 2462.63 2467.44 2480.39 2564.24 2574.68 2582.41 2593.92 2613.51 2625.77 2811.15 2822.91 2829.52 4609.38 4629.26 4684.70 4721.49 4724.88 4727.49 4807.50 4823.95 4830.90 4840.91 4847.82 4863.58 4911.93 4915.09 4925.52 4967.57 4989.95 5503.40 5565.41 5678.05 0.440802 0.467528 0.468472 0.377323 -1831.044278 -1831.017553 -1831.016608 -1831.107757 3.057152D-04 MUNgauss RevisionA2.0 retrievium 30-Nov-2020 DUDE Cc1ccc(cc1)n2c3c(cn2)c(=O)n4c(n3)SC[C@H]4CC(=O)Nc5ccc(cc5)C(=O)N C14015570 RHF 6-31G(d) (6D,10F) C1 460.131761 |X|Y|Z| 39.853175 33.715387 165.233749 60.552202 27 6 7 16 21 5 1 |36.858105| |12.609695|36.858105| |7.551927|13.679377|36.858105| |5.013205|7.878078|13.805538|36.858105| |4.426159|6.819991|7.959337|13.720324|36.858105| |4.999893|7.874130|6.897450|7.940583|13.782664|36.858105| |7.534229|13.747244|8.004975|6.901992|7.961258|13.734734|36.858105| |3.327288|4.519825|5.169010|7.870369|13.399457|7.802202|5.143179|53.358707| |2.853810|3.673927|3.939461|5.233354|7.620495|6.190119|4.295850|19.368268|36.858105| |2.418917|2.991762|3.263158|4.211494|5.312205|4.373777|3.333461|11.852957|13.818404|36.858105| |2.475496|3.072289|3.502946|4.679555|5.490860|4.201625|3.286318|12.176658|8.626676|13.456905|36.858105| |2.936716|3.800453|4.537553|6.690010|7.928292|5.286106|4.013625|19.066025|8.581214|8.551019|14.766436|53.358707| |2.091243|2.501264|2.654513|3.233914|3.899227|3.480122|2.782841|7.317225|7.821806|13.295645|7.225108|7.118543|36.858105| |1.863201|2.184286|2.322389|2.770421|3.199551|2.880034|2.383820|5.681894|5.326191|8.016437|5.960813|5.902083|15.881220|73.516695| |2.107053|2.504098|2.579159|3.058609|3.749221|3.552248|2.851436|6.557027|7.244292|8.138327|5.090657|5.786663|13.526406|14.963195|53.358707| |2.393372|2.891536|2.911273|3.441397|4.417050|4.383783|3.412673|7.443235|8.655464|7.123867|4.725511|5.908772|7.811355|9.634946|19.001871|36.858105| |2.834109|3.576127|3.607193|4.420071|6.221901|6.145876|4.370434|10.746409|13.997802|7.801568|5.384122|7.329447|6.566487|8.268788|10.985167|14.924031|53.358707| |2.192898|2.549154|2.483410|2.778714|3.384108|3.574010|2.997922|5.119972|4.916773|4.308474|3.291629|4.256442|4.816584|7.001311|10.009206|10.847666|9.750753|388.023441| 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|1.798649|2.058673|2.041918|2.294203|2.728414|2.782546|2.359138|4.307179|3.973231|4.127378|3.239667|3.933942|5.223521|8.626715|9.309532|5.905957|6.106429|42.757620|6.908660|8.795035|0.173978|17.519449|8.918134|11.180218|9.501178|4.680064|3.893801|3.064292|2.795107|3.054496|3.876040|2.296247|3.805610|2.856016|0.046898|0.050035|0.047632|0.051221|0.061334|0.088861|0.064356|0.082310|0.139442|0.194125|0.500000| |1.730096|1.989498|2.025411|2.317227|2.715873|2.644354|2.229671|4.462854|4.104058|4.799840|3.766012|4.303484|6.832208|13.086443|9.971499|5.242327|5.674677|31.974141|5.478387|8.905616|0.210587|17.587566|8.921006|10.853441|9.944121|4.793103|4.028085|3.134850|2.829949|3.066868|3.885546|2.318948|3.824635|2.893482|0.045583|0.047456|0.045884|0.051227|0.063471|0.081743|0.059551|0.098827|0.123939|0.142303|0.302205|0.500000| |1.481823|1.658965|1.662293|1.841426|2.099274|2.100522|1.842597|3.255898|2.788655|3.043338|2.617642|3.159816|3.711218|7.045246|5.404345|3.388388|3.929299|23.780045|3.942751|4.825860|0.124218|7.761380|9.492520|10.889208|26.055891|9.365093|7.699567|4.949726|4.083688|4.302072|5.750028|3.112147|5.099837|3.685263|0.039339|0.041133|0.039356|0.042580|0.050209|0.064456|0.050313|0.070563|0.092773|0.116850|0.204913|0.225573|0.500000| |1.288758|1.417631|1.416606|1.542685|1.718989|1.726084|1.552399|2.596348|2.132533|2.291275|2.071838|2.558838|2.631821|4.996103|3.694681|2.433691|2.961729|17.304404|2.735839|3.093978|0.083080|4.067403|4.834643|7.095705|10.035014|8.884560|17.696656|8.963894|5.644477|4.976609|5.635951|4.141828|7.012695|4.505663|0.034533|0.035897|0.034277|0.036709|0.042206|0.052117|0.042703|0.056951|0.067770|0.081305|0.112173|0.117756|0.236858|0.500000| 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