Version2.4 2021-05-26T05:10:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 28-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@@H](C)c1ccc(cc1)NC(=O)CSc2nnc(n2[C@H](C(C)C)C(=O)[O-])c3cccs3 C13271278 RHF 6-31G(d) (6D,7F) CC[C@@H](C)c1ccc(cc1)NC(=O)CSc2nnc(n2[C@H](C(C)C)C(=O)[O-])c3cccs3 C01[X(C23H27N4O3S2)] 171 C1 542 CC[C@H](c1ccc(cc1)NC(=O)CSc1nnc(n1[C@@H](C(=O)[O-])C(C)C)c1cccs1)C CC[C@H](c1ccc(cc1)NC(=O)CSc1nnc(n1[C@@H](C(=O)[O-])C(C)C)c1cccs1)C CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(n2[C@H](C(C)C)C([O-])=O)c3sccc3)cc1 InChIKey=KVRDGYHJAXQJNG-FOIQADDNSA-M InChI=1S/C23H28N4O3S2/c1-5-15(4)16-8-10-17(11-9-16)24-19(28)13-32-23-26-25-21(18-7-6-12-31-18)27(23)20(14(2)3)22(29)30/h6-12,14-15,20H,5,13H2,1-4H3,(H,24,28)(H,29,30)/p-1/t15-,20-/m1/s1 InChI=1/C23H28N4O3S2/c1-5-15(4)16-8-10-17(11-9-16)24-19(28)13-32-23-26-25-21(18-7-6-12-31-18)27(23)20(14(2)3)22(29)30/h6-12,14-15,20H,5,13H2,1-4H3,(H,24,28)(H,29,30)/p-1/t15-,20-/m1/s1/fC23H27N4O3S2/h24H/q-1 CC[C@@H](C)c1ccc(cc1)NC(=O)CSc2nnc(n2[C@H](C(C)C)C(=O)[O-])c3cccs3 C01[X(C23H27N4O3S2)] 171 C01 542 CC[C@H](c1ccc(cc1)NC(=O)CSc1nnc(n1[C@@H](C(=O)[O-])C(C)C)c1cccs1)C CC[C@H]([C]1[CH][CH][C]([CH][CH]1)[NH][C](=O)CS[C]1[N][N][C]([N]1[C@@H]([C]([O])[O])C(C)C)C1=[CH][CH]=[CH]S1)C CC[C@@H](C)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CS[C]2[N][N][C](N2[C@@H]([C]([O])[O])C(C)C)c3sccc3 InChIKey=GPLNOLDBCLAZER-FOIQADDNSA-N InChI=1S/C23H27N4O3S2/c1-5-15(4)16-8-10-17(11-9-16)24-19(28)13-32-23-26-25-21(18-7-6-12-31-18)27(23)20(14(2)3)22(29)30/h6-12,14-15,20H,5,13H2,1-4H3,(H,24,28)/t15-,20-/m1/s1 InChI=1/C23H27N4O3S2/c1-5-15(4)16-8-10-17(11-9-16)24-19(28)13-32-23-26-25-21(18-7-6-12-31-18)27(23)20(14(2)3)22(29)30/h6-12,14-15,20H,5,13H2,1-4H3,(H,24,28)/t15-,20-/m1/s1/f/h24H 3567.1217582001 -2124.1627736 1-A 21963.2612 125 417 542 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 6 6 6 1 6 6 6 6 6 6 6 7 6 8 6 16 6 7 7 6 7 6 1 6 6 6 6 8 8 6 6 6 6 16 1 1 1 1 1 1 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 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 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 1.00783 1.00783 7446.6376 34133.3045 36896.5001 0.99997 0.00686 -0.00272 -0.00680 0.99973 0.02228 0.00287 -0.02226 0.99975 1 0.01163 0.00254 0.00235 0.24236 0.05287 0.04891 23.27 27.04 39.52 53.58 59.67 67.81 75.29 85.40 86.89 100.77 118.44 132.21 137.59 154.87 178.81 183.68 217.47 233.45 262.22 287.72 304.39 334.21 336.63 350.06 377.70 389.66 400.07 405.69 439.38 456.51 468.37 484.23 530.80 574.72 583.52 588.57 627.53 648.59 659.50 668.24 680.71 726.62 732.35 746.37 817.42 841.69 874.11 889.22 951.09 963.31 986.22 1006.71 1022.06 1076.77 1152.79 1158.65 1161.61 1166.26 1188.82 1191.72 1214.29 1224.41 1292.61 1315.37 1322.73 1334.07 1342.97 1344.92 1357.94 1365.81 1403.69 1443.38 1453.34 1469.53 1472.53 1492.40 1499.66 1509.67 1528.30 1529.95 1533.74 1556.88 1560.70 1590.74 1607.87 1625.57 1629.17 1675.80 1676.45 1744.27 1747.69 1771.07 1778.83 1799.53 1803.56 1809.64 1824.02 1869.81 1870.71 1902.13 1917.92 1924.64 1981.29 1990.29 2008.25 2032.01 2035.80 2049.12 2067.87 2113.97 2127.60 2130.33 2160.20 2167.66 2175.99 2199.86 2213.63 2225.33 2244.64 2247.87 2250.76 2254.73 2266.27 2276.98 2330.38 2339.38 2347.01 2352.07 2362.52 2365.07 2366.80 2368.86 2374.23 2375.11 2383.49 2406.17 2445.22 2448.62 2512.13 2572.67 2609.96 2624.97 2717.93 2799.16 4569.42 4573.78 4593.72 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