Version2.4 2021-05-31T06:04:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)N([C@H]2CCS(=O)(=O)C2)C(=O)CSc3ncc(n3c4ccc(cc4)F)C(=O)[O-] C13267009 RHF 6-31G(d) (6D,7F) c1ccc(cc1)N([C@H]2CCS(=O)(=O)C2)C(=O)CSc3ncc(n3c4ccc(cc4)F)C(=O)[O-] C01[X(C22H19F1N3O5S2)] 150 C1 541 Fc1ccc(cc1)n1c(SCC(=O)N([C@H]2CCS(=O)(=O)C2)c2ccccc2)ncc1C(=O)[O-] Fc1ccc(cc1)n1c(SCC(=O)N([C@H]2CCS(=O)(=O)C2)c2ccccc2)ncc1C(=O)[O-] [O-]C(=O)c1cnc(SCC(=O)N([C@H]2CC[S](=O)(=O)C2)c3ccccc3)n1c4ccc(F)cc4 InChIKey=NKAQTYSUJBYTHN-SFHVURJKSA-M InChI=1S/C22H20FN3O5S2/c23-15-6-8-17(9-7-15)26-19(21(28)29)12-24-22(26)32-13-20(27)25(16-4-2-1-3-5-16)18-10-11-33(30,31)14-18/h1-9,12,18H,10-11,13-14H2,(H,28,29)/p-1/t18-/m0/s1 InChI=1/C22H20FN3O5S2/c23-15-6-8-17(9-7-15)26-19(21(28)29)12-24-22(26)32-13-20(27)25(16-4-2-1-3-5-16)18-10-11-33(30,31)14-18/h1-9,12,18H,10-11,13-14H2,(H,28,29)/p-1/t18-/m0/s1/fC22H19FN3O5S2/q-1 c1ccc(cc1)N([C@H]2CCS(=O)(=O)C2)C(=O)CSc3ncc(n3c4ccc(cc4)F)C(=O)[O-] C01[X(C22H19F1N3O5S2)] 150 C01 541 Fc1ccc(cc1)n1c(SCC(=O)N([C@H]2CCS(=O)(=O)C2)c2ccccc2)ncc1C(=O)[O-] O=C(N([C]1[CH][CH][CH][CH][CH]1)[C@H]1CC[S@@](=O)([O])C1)CS[C]1[N][CH]=C([N]1[C]1[CH][CH][C]([CH][CH]1)F)[C]([O])=O [O]C(=O)C1=C[N][C](SCC(=O)N([C]2[CH][CH][CH][CH][CH]2)[C@H]3CC[S]([O])(=O)C3)N1[C]4[CH][CH][C](F)[CH][CH]4 InChIKey=VQVCGANYPSETEQ-SFHVURJKSA-N InChI=1S/C22H19FN3O5S2/c23-15-6-8-17(9-7-15)26-19(21(28)29)12-24-22(26)32-13-20(27)25(16-4-2-1-3-5-16)18-10-11-33(30,31)14-18/h1-9,12,18H,10-11,13-14H2/t18-/m0/s1 InChI=1/C22H19FN3O5S2/c23-15-6-8-17(9-7-15)26-19(21(28)29)12-24-22(26)32-13-20(27)25(16-4-2-1-3-5-16)18-10-11-33(30,31)14-18/h1-9,12,18H,10-11,13-14H2/t18-/m0/s1 3796.7382912079 -2276.2637716 1-A 18257.2108 127 414 541 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14.00307 12.00000 1.00783 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 15.99491 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 15.99491 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 1.00783 10542.7523 25439.7363 32065.0553 0.99993 -0.01087 -0.00364 0.01090 0.99992 0.00648 0.00357 -0.00652 0.99997 1 0.00822 0.00340 0.00270 0.17118 0.07094 0.05628 15.44 16.10 34.07 47.16 51.08 59.30 63.41 68.01 81.55 91.98 122.13 138.65 143.32 155.12 189.26 205.26 251.77 284.35 304.27 349.95 369.51 409.93 414.41 442.15 472.61 483.13 503.70 550.07 564.31 586.24 604.35 664.08 672.58 675.06 692.83 710.01 712.16 730.60 770.32 797.79 816.62 826.18 883.34 902.14 947.06 976.55 977.91 982.57 1001.56 1027.84 1085.08 1115.42 1120.24 1126.13 1146.02 1149.80 1239.17 1241.03 1248.61 1256.76 1270.78 1299.03 1308.52 1350.52 1358.41 1373.85 1399.18 1406.00 1451.98 1470.79 1478.36 1510.97 1513.46 1530.28 1536.95 1549.18 1574.41 1584.35 1590.06 1609.60 1613.29 1618.52 1626.59 1689.59 1696.47 1701.96 1745.20 1751.53 1763.36 1774.58 1779.89 1831.08 1841.79 1843.19 1852.35 1862.92 1885.45 1910.58 1942.28 1977.46 2000.22 2010.17 2023.36 2029.67 2045.85 2054.38 2071.98 2099.80 2105.75 2111.58 2167.27 2176.02 2185.49 2220.04 2261.30 2295.27 2311.20 2322.27 2324.85 2344.66 2367.17 2386.47 2411.30 2447.20 2520.82 2570.28 2590.29 2602.26 2624.21 2788.56 2790.33 4681.81 4714.12 4725.05 4751.08 4758.12 4810.46 4822.58 4827.16 4842.60 4844.14 4859.88 4867.57 4870.70 4873.59 4882.00 4885.06 4893.25 4933.92 4994.66 0.417292 0.444691 0.445635 0.352796 -2275.846480 -2275.819081 -2275.818137 -2275.910976 3.113835D-04 MUNgauss RevisionA2.1 retrievium 31-May-2021 DUDE c1ccc(cc1)N([C@H]2CCS(=O)(=O)C2)C(=O)CSc3ncc(n3c4ccc(cc4)F)C(=O)[O-] C13267009 RHF 6-31G(d) (6D,10F) C1 488.075018 |X|Y|Z| 68.084281 111.311886 35.088495 64.305934 26 6 7 16 21 3 2 |36.858105| |13.754110|36.858105| |7.937351|13.756998|36.858105| |6.855159|7.926079|13.740000|36.858105| |7.935093|6.884253|7.954515|13.742070|36.858105| |13.755488|7.952818|6.886670|7.927661|13.753523|36.858105| |4.521094|5.123955|7.780522|13.278318|7.793413|5.127768|53.358707| |3.745664|4.142055|5.648123|7.626897|5.746152|4.180408|17.765423|36.858105| |3.137875|3.437886|4.489032|5.648624|4.545726|3.463187|12.584214|17.736885|0.500000| |3.605341|3.692003|4.540803|6.087548|5.702940|4.240938|10.219739|12.375939|0.252040|36.858105| |2.939385|3.044695|3.592438|4.277687|3.988422|3.274926|6.840137|7.822515|0.200094|12.447395|36.858105| |3.026700|3.296262|3.917901|4.261730|3.712234|3.171085|6.516290|7.113038|0.172384|7.290860|10.665420|388.023441| |2.502529|2.734752|3.186354|3.355108|2.945430|2.577906|5.190995|5.222616|0.143901|5.032216|7.119752|94.261559|73.516695| |3.249265|3.475922|3.904118|4.078682|3.714005|3.339969|5.617076|5.341879|0.124966|5.892521|7.255976|93.927544|13.639983|73.516695| |3.619890|4.210143|5.624470|6.146905|4.634329|3.743366|10.343573|12.321843|0.248371|7.683992|7.148541|75.346901|12.677716|12.865660|36.858105| |3.828556|4.275198|5.927063|7.996720|5.873815|4.254992|18.872477|7.590469|0.205693|5.263386|3.939266|26.393343|5.679341|5.721265|5.295214|36.858105| |4.020124|4.469026|5.901401|7.226318|5.709741|4.383869|11.566020|5.298246|0.140487|4.124198|3.212085|21.957072|4.801381|4.966895|4.177257|15.886319|73.516695| |2.941351|3.209560|4.107106|5.010210|4.145267|3.227584|10.305251|6.389999|0.216619|4.704288|3.820914|24.855047|5.649893|5.200802|4.636543|12.516161|14.456077|36.858105| |2.641356|2.726350|3.279256|4.080033|3.814687|3.011501|7.406672|5.077782|0.167000|4.546886|3.710081|22.090936|5.028789|4.717944|3.682438|6.918875|9.947474|10.433112|388.023441| |2.327741|2.410081|2.862262|3.449003|3.219520|2.611981|6.161083|5.015710|0.180556|4.767104|4.308306|24.353524|5.748603|5.000822|3.775736|4.910024|7.016857|6.862491|76.202148|36.858105| |2.318366|2.446110|2.937922|3.467631|3.128022|2.552600|6.302053|5.678957|0.225918|5.154670|5.057835|28.945047|7.069657|5.638774|4.427122|4.729231|6.604885|6.407065|49.543967|14.785742|53.358707| |2.034154|2.120673|2.471943|2.841708|2.641002|2.224556|4.825778|4.302060|0.152000|4.272804|4.619000|26.285727|6.750601|5.223060|3.659652|3.532857|5.214085|4.391808|35.122423|9.009461|18.799531|36.858105| |1.909553|1.956276|2.239623|2.582451|2.476320|2.108155|4.255031|3.591384|0.119653|3.718206|3.854178|21.754452|5.445342|4.534154|3.029067|3.178367|4.837190|3.888919|34.620840|8.658198|11.509776|14.133453|36.858105| |2.057791|2.095249|2.414249|2.846935|2.754512|2.306233|4.760427|3.839129|0.127799|3.923088|3.734232|21.009316|5.054604|4.438997|3.075368|3.695684|5.610009|4.678414|49.448141|14.081592|11.768408|8.769570|13.624376|53.358707| |1.954176|1.957741|2.211807|2.594374|2.586420|2.203364|4.167076|3.192629|0.100590|3.311924|3.079574|17.722712|4.222738|3.879845|2.599438|3.286405|5.221533|3.969717|43.410040|7.726313|7.276570|5.334088|7.480937|18.183051|36.858105| |1.743266|1.752991|1.959236|2.242072|2.222414|1.933937|3.533421|2.661822|0.083019|2.692567|2.547787|15.282291|3.708641|3.382867|2.245097|2.826969|4.621264|3.407190|33.952386|5.505135|5.776542|4.349668|5.811787|10.627638|13.722602|36.858105| |1.648259|1.640662|1.806223|2.050461|2.066211|1.828128|3.145349|2.321438|0.070493|2.364945|2.221842|13.509793|3.260085|3.050077|1.982697|2.512458|4.223305|2.910081|27.906688|4.085177|4.485190|3.326772|4.154437|7.004124|7.943817|13.817887|36.858105| |1.717517|1.685152|1.839444|2.105408|2.170670|1.928699|3.175827|2.317990|0.068989|2.411130|2.227789|13.415337|3.186482|3.067642|1.964988|2.511444|4.264696|2.808304|27.168072|3.777815|4.151517|3.022217|3.676802|6.222513|6.948116|8.018638|13.791470|36.858105| |1.912603|1.858864|2.036250|2.378733|2.495732|2.188622|3.593784|2.629844|0.077675|2.810665|2.545535|14.917222|3.482123|3.411909|2.180195|2.801957|4.700541|3.080017|31.053842|4.270835|4.583584|3.280311|3.979914|6.996737|7.921985|6.856994|7.900920|13.882556|36.858105| |2.064278|2.026393|2.262997|2.692717|2.784194|2.375187|4.209375|3.161198|0.095622|3.416131|3.076194|17.427012|4.049504|3.899637|2.546332|3.260750|5.268201|3.693019|40.206872|6.009900|6.008769|4.261639|5.386339|10.675499|13.800044|7.948629|6.879077|8.033878|13.714361|36.858105| |1.598044|1.558809|1.678657|1.896328|1.969437|1.783213|2.800976|2.024519|0.059368|2.101288|1.948455|11.943179|2.840792|2.768605|1.745926|2.205635|3.818146|2.407626|22.079759|3.001467|3.426663|2.494508|2.931938|4.712462|4.672333|5.307400|8.148946|14.264625|8.164054|5.305151|97.533100| |1.677805|1.704534|1.910284|2.159502|2.104647|1.838345|3.421576|2.833212|0.089970|2.990151|3.174499|18.462807|4.699649|3.972202|2.494894|2.534647|3.980250|2.966965|25.419473|5.156605|6.910037|7.313033|12.402476|9.898833|5.945520|5.340817|4.054109|3.550810|3.693840|4.606859|6.515753|36.858105| |1.606212|1.639426|1.830176|2.041232|1.976664|1.742237|3.205807|2.695633|0.084908|2.843525|3.146620|18.693034|4.901071|4.016178|2.453257|2.336033|3.672998|2.687328|21.780139|4.247559|6.159808|6.643584|8.251919|7.148823|4.335912|3.997760|3.229302|2.896497|3.005621|3.606059|5.514996|15.556058|73.516695| |1.603813|1.615214|1.792973|2.025212|2.002043|1.763037|3.160324|2.540786|0.079120|2.686673|2.763960|16.248129|4.070313|3.572736|2.228198|2.371375|3.793373|2.748133|24.210513|4.550215|5.675512|5.259079|8.130605|8.958979|6.591796|6.466444|4.961280|4.225826|4.240575|5.092563|7.621841|15.500576|15.134148|73.516695| |17.713536|8.910563|5.644352|4.942442|5.643290|8.910690|4.902459|3.106923|0.074205|3.048164|2.575861|18.909806|3.991257|5.144613|3.057498|3.161843|5.929501|2.528945|16.443752|2.063413|2.794295|1.829843|1.731012|2.522237|1.775709|1.599483|1.525039|1.592388|1.761637|1.877932|3.365302|1.541022|2.632443|2.631927|0.500000| |8.909197|17.716015|8.931115|5.644526|4.957782|5.649654|5.662134|3.524516|0.083764|3.141499|2.703674|21.339692|4.555401|5.670954|3.736930|3.629086|6.777886|2.847283|17.181937|2.167871|3.016614|1.945153|1.794014|2.589435|1.780616|1.613075|1.514551|1.547341|1.688630|1.827956|3.239480|1.578287|2.715950|2.660450|0.214620|0.500000| |5.643777|8.907001|17.726274|8.940672|5.659317|4.960096|9.756643|5.525112|0.126897|4.177223|3.468757|28.181854|5.918725|6.805079|5.998576|5.854548|10.156741|4.223109|22.799832|2.843256|4.057259|2.499115|2.232159|3.241431|2.157625|1.929146|1.767577|1.777088|1.943890|2.165341|3.644452|1.900442|3.256458|3.151820|0.124067|0.215108|0.500000| |5.642356|4.959201|5.660166|8.944352|17.731110|8.902625|9.783860|5.693015|0.129922|6.227072|4.183765|25.661900|5.133647|6.268786|4.292028|5.764749|9.624454|4.297888|30.542033|3.573968|4.580657|2.838685|2.708776|4.185545|2.919135|2.456527|2.283199|2.433621|2.867756|3.232368|4.921889|2.286975|3.769802|3.889841|0.124038|0.107630|0.124555|0.500000| |8.910053|5.649713|4.959051|5.645520|8.931377|17.716183|5.667045|3.566641|0.084610|3.787308|3.004692|20.174198|4.165376|5.347417|3.190773|3.607195|6.612234|2.869790|19.869647|2.445297|3.214543|2.093345|2.015750|3.002476|2.143600|1.886472|1.804001|1.926813|2.197100|2.348499|4.043519|1.780288|2.993823|3.062786|0.214630|0.124109|0.107646|0.215009|0.500000| |3.321608|3.308190|3.966246|5.359545|5.405498|4.015515|9.066490|8.772608|0.221362|17.604966|8.783831|37.697148|7.315210|7.955090|5.555664|5.240625|7.368479|4.915543|38.126416|5.646553|7.663467|4.637236|4.219552|6.350307|3.947759|3.083007|2.687449|2.774827|3.333939|4.199079|5.348431|3.320493|5.445114|5.356708|0.079005|0.078578|0.100999|0.180972|0.103008|0.500000| |4.220799|4.169360|4.953877|6.680771|6.866899|5.131851|9.277923|8.731737|0.175397|17.590223|8.841769|46.589349|7.928178|11.209920|6.756840|4.730029|6.988217|3.995435|27.378677|3.828608|5.442604|3.446800|3.105484|4.465942|2.895705|2.403711|2.161546|2.234784|2.601430|3.058929|4.457528|2.597576|4.418302|4.233110|0.097876|0.096367|0.120153|0.202837|0.126409|0.300575|0.500000| |2.592699|2.701433|3.187217|3.747127|3.464673|2.864354|6.233460|6.890203|0.209287|8.750936|17.613578|57.372278|12.453088|9.707240|6.109315|3.831667|5.518978|3.980699|28.125355|5.039362|8.703445|6.096705|4.749694|5.948358|3.428209|2.810480|2.395413|2.360251|2.678362|3.305809|4.586970|3.777728|6.719488|5.636228|0.063709|0.067509|0.087391|0.102016|0.073622|0.214471|0.173083|0.500000| |2.784164|2.809471|3.183395|3.710231|3.642133|3.110090|5.557391|5.587088|0.143192|8.630797|17.624807|57.419586|10.619603|12.496087|5.335112|3.306678|4.975347|3.191571|22.810332|3.678301|5.619147|3.996359|3.509387|4.577273|2.865538|2.390436|2.115660|2.143942|2.456426|2.920786|4.256647|3.029484|5.400364|4.746131|0.068987|0.069854|0.084251|0.107044|0.081330|0.198301|0.215145|0.298483|0.500000| |4.275698|5.225735|7.130971|6.965878|5.072495|4.232817|9.721776|8.669462|0.175066|6.381846|5.662354|57.910982|10.111257|13.152154|17.658860|4.935541|7.342326|4.059917|23.222128|3.210193|4.892341|3.047711|2.613267|3.649254|2.334984|2.040031|1.831757|1.832223|2.029066|2.324671|3.705786|2.203502|3.847939|3.556320|0.098667|0.127946|0.211361|0.122635|0.097416|0.132979|0.180072|0.131612|0.129029|0.500000| |3.174862|3.745685|4.912499|5.046520|3.852290|3.207127|8.620507|8.648230|0.224601|5.641406|5.610703|56.982684|12.645189|10.047264|17.626064|5.030161|7.145144|4.698051|25.344351|3.701369|6.078884|3.689859|2.996597|4.089108|2.521456|2.214617|1.946715|1.902499|2.077957|2.415734|3.807571|2.469686|4.350055|3.901359|0.075946|0.095783|0.156864|0.099872|0.076954|0.125519|0.137090|0.148194|0.121414|0.298821|0.500000| |2.744989|3.029821|3.868953|4.553640|3.728170|2.960692|9.326659|6.928769|0.272397|4.875327|4.197031|27.822245|6.509448|5.579790|5.225679|8.605297|10.564921|17.697763|56.602201|7.324403|11.102812|5.187956|4.263108|6.595580|3.866952|3.329274|2.788105|2.643445|2.872638|3.481104|5.093798|3.180756|5.205236|5.085241|0.066054|0.075746|0.113787|0.105979|0.073291|0.136335|0.111170|0.125977|0.094899|0.120266|0.155230|0.500000| |2.728813|2.990750|3.724571|4.274652|3.604453|2.927364|7.804740|4.804238|0.153431|3.729303|3.153854|21.186879|4.936342|4.544617|3.849113|9.133995|14.014832|17.663957|56.859053|5.459274|6.898599|3.761394|3.424660|5.532401|3.610625|3.257799|2.835619|2.706353|2.882806|3.333030|5.296383|2.704538|4.371012|4.526110|0.066106|0.075202|0.108395|0.101882|0.072911|0.107200|0.091533|0.091018|0.075198|0.096977|0.111316|0.301067|0.500000| |1.940356|2.035359|2.356791|2.649917|2.447485|2.092928|4.408256|3.993319|0.137089|3.957249|4.581973|27.319036|7.456345|5.364466|3.628889|3.156548|4.715759|3.777083|28.113825|6.085346|12.090069|17.831459|8.805062|8.060009|4.152276|3.578006|2.852991|2.610493|2.795805|3.476526|4.969488|6.405221|12.199882|8.167769|0.048753|0.052347|0.066823|0.071836|0.054658|0.113557|0.090190|0.171378|0.111388|0.083700|0.103611|0.125197|0.091817|0.500000| |1.661446|1.687680|1.890838|2.136305|2.084218|1.820892|3.383175|2.572711|0.081179|2.553658|2.464006|15.052460|3.718543|3.308723|2.208864|2.711077|4.417946|3.324896|31.126603|5.278940|5.851702|4.548300|6.019016|9.797046|8.953792|17.780987|8.928250|5.678909|4.949281|5.667441|9.597298|5.678226|7.614385|11.865967|0.042404|0.043426|0.052304|0.063030|0.049024|0.079478|0.063087|0.076339|0.063870|0.055496|0.061431|0.092654|0.089600|0.105223|0.500000| |1.521781|1.519081|1.662234|1.861219|1.867002|1.670579|2.829207|2.081447|0.062920|2.099968|1.991855|12.339469|3.003837|2.800437|1.809194|2.261432|3.843669|2.602642|23.719658|3.443914|3.930055|2.935967|3.561941|5.659962|5.634696|8.882088|17.743901|8.951048|5.647576|4.957674|16.703183|3.585038|5.243093|7.728562|0.039335|0.039232|0.045426|0.056607|0.045806|0.065132|0.053719|0.059452|0.052839|0.046676|0.049713|0.069706|0.071728|0.071609|0.212929|0.500000| 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