Version2.4 2021-05-26T08:46:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 25-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@@H](c2c([nH]c(=S)n(c2=O)CC=C)[O-])c3c(nc(=S)n(c3[O-])CC=C)[O-] C18191851 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@@H](c2c([nH]c(=S)n(c2=O)CC=C)[O-])c3c(nc(=S)n(c3[O-])CC=C)[O-] C01[X(C22H19N4O4S2)] 147 C1 526 C=CCn1c(=S)nc(c(c1[O-])[C@H](c1c([O-])[nH]c(=S)n(c1=O)CC=C)c1ccc(cc1)C)[O-] C=CCn1c(=S)nc(c(c1[O-])[C@H](c1c([O-])[nH]c(=S)n(c1=O)CC=C)c1ccc(cc1)C)[O-] Cc1ccc(cc1)[C@H](C2=C([O-])N(CC=C)C(=S)N=C2[O-])C3=C([O-])NC(=S)N(CC=C)C3=O InChIKey=XBPQJPPNVVVWTO-AWEZNQCLSA-K InChI=1S/C22H22N4O4S2/c1-4-10-25-19(29)15(17(27)23-21(25)31)14(13-8-6-12(3)7-9-13)16-18(28)24-22(32)26(11-5-2)20(16)30/h4-9,14,27,30H,1-2,10-11H2,3H3,(H,23,31)(H,24,28,32)/p-3/t14-/m0/s1 InChI=1/C22H22N4O4S2/c1-4-10-25-19(29)15(17(27)23-21(25)31)14(13-8-6-12(3)7-9-13)16-18(28)24-22(32)26(11-5-2)20(16)30/h4-9,14,27,30H,1-2,10-11H2,3H3,(H,23,31)(H,24,28,32)/p-3/t14-/m0/s1/fC22H19N4O4S2/h27,30h,23H/q-3 Cc1ccc(cc1)[C@@H](c2c([nH]c(=S)n(c2=O)CC=C)[O-])c3c(nc(=S)n(c3[O-])CC=C)[O-] C01[X(C22H19N4O4S2)] 147 C01 526 C=CCn1c(=S)nc(c(c1[O-])[C@H](c1c([O-])[nH]c(=S)n(c1=O)CC=C)c1ccc(cc1)C)[O-] C=CCN1[C]([N][C]([C]([C]1[O])[C@H]([C]1[C]([O])[NH][C]([N]([C]1=O)CC=C)S)[C]1[CH][CH][C]([CH][CH]1)C)[O])S C[C]1[CH][CH][C]([CH][CH]1)[C@H]([C]2[C]([O])[N][C](S)N(CC=C)[C]2[O])[C]3[C]([O])N[C](S)N(CC=C)C3=O InChIKey=WGPQDLMAOLTVLC-AWEZNQCLSA-N InChI=1S/C22H21N4O4S2/c1-4-10-25-19(29)15(17(27)23-21(25)31)14(13-8-6-12(3)7-9-13)16-18(28)24-22(32)26(11-5-2)20(16)30/h4-9,14,23,31H,1-2,10-11H2,3H3,(H,24,32)/t14-/m0/s1 InChI=1/C22H21N4O4S2/c1-4-10-25-19(29)15(17(27)23-21(25)31)14(13-8-6-12(3)7-9-13)16-18(28)24-22(32)26(11-5-2)20(16)30/h4-9,14,23,31H,1-2,10-11H2,3H3,(H,24,32)/t14-/m0/s1/f/h32H 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12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 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 13107.1091 18034.7907 25288.9790 0.99805 -0.06188 0.00782 0.06188 0.99808 -0.00029 -0.00779 0.00077 0.99997 1 0.00661 0.00480 0.00342 0.13769 0.10007 0.07136 20.24 29.13 35.15 36.63 52.15 53.14 58.41 70.27 79.53 93.50 96.63 132.19 141.85 154.68 185.73 217.77 244.15 255.49 271.64 283.83 295.40 300.71 342.73 399.17 424.92 451.86 500.58 519.49 531.17 542.83 550.31 556.92 569.06 591.77 620.22 660.79 671.33 688.55 712.60 763.71 778.92 810.99 834.94 875.20 906.47 926.18 980.87 990.45 1012.64 1019.78 1033.73 1062.89 1070.82 1098.20 1119.78 1168.96 1185.86 1191.09 1202.35 1208.51 1228.96 1278.97 1299.85 1330.22 1339.24 1342.21 1349.55 1418.90 1445.14 1457.18 1463.90 1481.58 1500.66 1517.02 1526.58 1547.32 1563.58 1578.51 1604.86 1627.00 1663.28 1667.22 1670.73 1698.63 1730.54 1765.91 1788.64 1840.31 1861.80 1866.33 1876.54 1891.51 1911.39 1940.93 1963.11 1979.74 2041.70 2057.44 2058.37 2068.15 2104.18 2111.50 2136.66 2149.27 2171.79 2190.11 2210.29 2226.17 2231.43 2257.55 2279.80 2287.48 2330.92 2337.60 2348.86 2370.17 2372.88 2403.80 2419.34 2423.92 2527.23 2536.59 2595.69 2612.32 2633.46 2675.59 2696.96 2737.56 4545.01 4593.87 4637.12 4683.62 4722.18 4727.00 4728.07 4728.99 4738.77 4749.35 4814.03 4818.54 4818.72 4823.38 4850.12 4851.98 4877.92 4906.25 5617.01 0.407789 0.436273 0.437218 0.342681 -2155.883441 -2155.854957 -2155.854012 -2155.948549 3.170787D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE Cc1ccc(cc1)[C@@H](c2c([nH]c(=S)n(c2=O)CC=C)[O-])c3c(nc(=S)n(c3[O-])CC=C)[O-] C18191851 RHF 6-31G(d) (6D,10F) C1 467.084774 |X|Y|Z| 76.067080 90.544610 42.193863 66.237339 19 6 7 15 4 |36.858105| |12.590110|36.858105| |7.525929|13.751858|36.858105| |5.000012|7.892107|13.719897|36.858105| |4.379274|6.714761|7.842215|13.712706|36.858105| |5.001697|7.867592|6.921894|8.041431|13.675238|36.858105| |7.528884|13.679991|8.029797|6.954808|7.872185|13.788715|36.858105| |3.234364|4.352450|4.977165|7.527453|12.364502|7.356265|4.939342|36.858105| |3.067772|4.028822|4.820052|7.322722|9.167269|5.772391|4.295134|17.603336|0.500000| |2.909418|3.749244|4.324017|6.077949|7.598414|5.381867|4.058504|12.478111|0.254394|36.858105| |2.548185|3.151532|3.716413|4.981830|5.332620|3.982319|3.245607|7.558988|0.212480|13.671603|36.858105| |2.284483|2.728726|3.133732|3.886716|4.030168|3.267275|2.783635|5.012868|0.135316|7.992244|13.323275|53.358707| |2.097937|2.459626|2.825662|3.420548|3.449172|2.842239|2.474581|4.174940|0.117953|5.847354|9.286946|26.089459|0.500000| |2.240782|2.643260|2.941058|3.509739|3.703940|3.161933|2.729935|4.358079|0.111180|6.693059|7.698656|19.606960|0.266290|36.858105| |1.915408|2.179819|2.384026|2.710558|2.782749|2.474565|2.220300|3.122170|0.082229|4.161379|4.727205|9.821780|0.196493|10.976641|388.023441| |2.472311|2.964655|3.220985|3.847590|4.263224|3.727713|3.153749|4.914385|0.116624|7.748115|6.833351|11.528671|0.168174|14.326168|49.656831|53.358707| |2.892445|3.650266|3.977520|5.054734|6.194715|5.169693|4.040623|7.459441|0.156617|13.491924|7.837080|9.561911|0.142827|7.740368|33.030123|17.658849|36.858105| |3.146492|3.988821|4.079407|4.894027|6.247905|5.993710|4.665151|6.423727|0.133449|8.074648|5.327571|6.642599|0.108070|5.466411|27.219623|11.494222|15.765457|73.516695| |2.324289|2.703196|2.819081|3.187057|3.510994|3.302846|2.901648|3.796030|0.091000|5.072311|4.490361|7.178352|0.119946|7.830248|43.735104|17.766237|7.694198|12.948939|36.858105| |2.411336|2.738509|2.837523|3.075079|3.230110|3.094175|2.855186|3.264793|0.080051|4.123247|3.743139|5.873911|0.102932|5.853446|37.720600|10.468884|5.691121|10.352277|12.643457|36.858105| |2.546923|2.836162|2.836703|2.963678|3.111931|3.120447|2.975965|3.009460|0.073563|3.569106|3.159039|4.670123|0.083504|4.255848|27.600143|7.364896|4.755035|9.585828|7.618914|14.446612|36.858105| |2.416396|2.944096|3.522501|4.656054|4.714158|3.548457|2.966204|6.394497|0.214362|7.978899|15.540693|11.663380|0.226178|5.463297|28.053788|6.496957|5.272726|7.195814|3.496554|3.045449|2.644471|73.516695| |2.845466|3.647149|3.830682|4.987588|7.389905|6.339252|4.361178|12.426291|0.252604|7.246162|5.306466|5.428333|0.095750|3.637411|19.569957|5.588472|5.689516|9.632052|3.408784|2.880315|2.704337|8.483415|36.858105| |2.806192|3.522355|3.636278|4.502283|6.072898|5.623882|4.164063|7.613874|0.203479|4.913996|4.068148|4.330284|0.079594|2.893664|16.374523|4.290772|4.037230|7.040252|2.718776|2.387426|2.284993|7.066903|13.285988|36.858105| 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