Version2.1 2021-01-07T11:23:32Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 11-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(cc(c1)N2C(=O)CS(=O)(=O)[C@]23c4ccccc4N(C3=O)Cc5ccccc5F)C C20577526 RHF 6-31G(d) (6D,7F) Cc1cc(cc(c1)N2C(=O)CS(=O)(=O)[C@]23c4ccccc4N(C3=O)Cc5ccccc5F)C C01[X(C25H21F1N2O4S1)] 156 C1 541 Cc1cc(C)cc(c1)N1C(=O)CS(=O)(=O)[C@@]21c1ccccc1N(C2=O)Cc1ccccc1F Cc1cc(C)cc(c1)N1C(=O)CS(=O)(=O)[C@@]21c1ccccc1N(C2=O)Cc1ccccc1F Cc1cc(C)cc(c1)N2C(=O)C[S](=O)(=O)[C@@]23C(=O)N(Cc4ccccc4F)c5ccccc35 InChIKey=HYGKIELCACFUHW-VWLOTQADSA-N InChI=1S/C25H21FN2O4S/c1-16-11-17(2)13-19(12-16)28-23(29)15-33(31,32)25(28)20-8-4-6-10-22(20)27(24(25)30)14-18-7-3-5-9-21(18)26/h3-13H,14-15H2,1-2H3/t25-/m0/s1 InChI=1/C25H21FN2O4S/c1-16-11-17(2)13-19(12-16)28-23(29)15-33(31,32)25(28)20-8-4-6-10-22(20)27(24(25)30)14-18-7-3-5-9-21(18)26/h3-13H,14-15H2,1-2H3/t25-/m0/s1 Cc1cc(cc(c1)N2C(=O)CS(=O)(=O)[C@]23c4ccccc4N(C3=O)Cc5ccccc5F)C C01[X(C25H21F1N2O4S1)] 156 C01 541 Cc1cc(C)cc(c1)N1C(=O)CS(=O)(=O)[C@@]21c1ccccc1N(C2=O)Cc1ccccc1F C[C]1[CH][C]([CH][C]([CH]1)N1C(=O)CS(=O)(=O)[C@]21C(=O)N([C]1[C]2[CH][CH][CH][CH]1)C[C]1[CH][CH][CH][CH][C]1F)C C[C]1[CH][C](C)[CH][C]([CH]1)N2C(=O)C[S](=O)(=O)[C@]23[C]4[CH][CH][CH][CH][C]4N(C[C]5[CH][CH][CH][CH][C]5F)C3=O InChIKey=HYGKIELCACFUHW-VWLOTQADSA-N InChI=1S/C25H21FN2O4S/c1-16-11-17(2)13-19(12-16)28-23(29)15-33(31,32)25(28)20-8-4-6-10-22(20)27(24(25)30)14-18-7-3-5-9-21(18)26/h3-13H,14-15H2,1-2H3/t25-/m0/s1 InChI=1/C25H21FN2O4S/c1-16-11-17(2)13-19(12-16)28-23(29)15-33(31,32)25(28)20-8-4-6-10-22(20)27(24(25)30)14-18-7-3-5-9-21(18)26/h3-13H,14-15H2,1-2H3/t25-/m0/s1 3743.9560664434 -1864.2063168 1-A 13761.6063 121 420 541 |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| -92.20126 -26.32421 -20.57201 -20.56873 -20.56743 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0.5517 0.2325 0.3193 0.2446 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 6 6 6 6 6 6 6 7 6 8 6 16 8 8 6 6 6 6 6 6 6 7 6 8 6 6 6 6 6 6 6 9 6 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 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 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 9114.0630 19022.9807 21463.4524 0.99967 -0.02572 0.00241 0.02572 0.99967 0.00039 -0.00242 -0.00033 1.00000 1 0.00950 0.00455 0.00404 0.19802 0.09487 0.08408 23.12 28.86 33.58 43.84 50.01 55.35 67.96 72.73 98.41 129.19 136.88 177.01 208.92 223.50 248.98 258.25 281.31 305.28 322.02 349.83 366.62 394.87 418.13 427.70 444.15 450.82 494.66 518.56 542.04 573.97 583.28 655.96 689.78 702.94 742.74 761.61 764.48 788.57 797.73 822.21 831.10 834.36 845.47 848.15 878.26 890.79 901.23 937.84 966.85 978.34 1053.49 1063.11 1095.84 1123.22 1136.74 1195.90 1205.72 1228.65 1235.04 1252.48 1288.64 1309.85 1317.12 1396.39 1410.74 1433.19 1450.72 1461.46 1463.69 1481.41 1490.80 1497.74 1510.05 1555.67 1561.28 1562.21 1589.56 1598.93 1601.84 1614.12 1620.72 1634.87 1642.71 1650.47 1689.01 1691.67 1696.17 1740.36 1746.52 1755.28 1769.31 1777.54 1805.44 1820.60 1837.53 1855.17 1868.98 1878.48 1895.29 1927.86 1957.56 1979.77 1996.34 2008.35 2040.84 2064.13 2068.60 2081.61 2098.30 2154.86 2170.59 2211.10 2215.18 2253.43 2255.91 2258.04 2300.87 2314.76 2337.48 2347.12 2348.10 2356.63 2369.78 2369.98 2382.36 2399.11 2410.52 2579.83 2589.06 2595.62 2608.98 2612.11 2621.87 2844.37 2895.89 4611.92 4612.64 4688.61 4689.72 4722.64 4726.17 4727.29 4731.06 4794.01 4818.64 4836.82 4850.26 4851.23 4858.93 4867.78 4872.34 4877.61 4885.66 4896.50 4909.48 4915.71 0.446998 0.473989 0.474933 0.385356 -1863.759318 -1863.732328 -1863.731384 -1863.820961 3.004427D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE Cc1cc(cc(c1)N2C(=O)CS(=O)(=O)[C@]23c4ccccc4N(C3=O)Cc5ccccc5F)C C20577526 RHF 6-31G(d) (6D,10F) C1 464.120607 |X|Y|Z| 56.792434 44.703044 92.400503 61.673790 26 6 7 16 23 2 1 |36.858105| |12.606818|36.858105| |7.561193|13.669283|36.858105| |5.005361|7.843195|13.764986|36.858105| |4.433125|6.837130|7.983435|13.677430|36.858105| |5.019809|7.937320|6.942717|7.936982|13.833853|36.858105| |7.553392|13.767829|7.977185|6.830834|7.918529|13.719952|36.858105| |3.836237|5.131205|4.556341|5.133901|7.841817|13.255697|7.794040|53.358707| |3.364713|4.225018|3.798417|4.189890|5.777030|7.820578|5.852122|18.870690|36.858105| |3.403782|4.230664|3.860525|4.216363|5.504632|6.817406|5.525844|11.398438|16.051452|73.516695| |2.745267|3.247089|2.954889|3.203429|4.119583|5.071097|4.203452|10.809248|12.510767|14.182362|36.858105| |2.609142|3.091698|2.862866|3.146057|4.056987|4.830311|3.934327|10.164044|7.286470|9.027005|10.740676|388.023441| |2.377467|2.837879|2.750728|3.139600|4.053716|4.377460|3.457348|8.317713|5.916319|8.045485|7.293134|94.536950|73.516695| |2.361294|2.686555|2.462382|2.620223|3.197755|3.754258|3.312821|6.957903|5.030931|6.904595|7.098530|94.607961|13.640411|73.516695| |3.376382|4.210758|3.749825|4.084087|5.543572|7.583201|5.847613|17.897111|7.914886|9.597025|7.305624|74.175382|12.773027|12.627255|36.858105| |3.195967|3.953839|3.706661|4.110169|5.321877|6.210600|4.983619|10.183693|5.099983|7.075792|4.781424|48.923490|11.030922|9.916071|12.678856|36.858105| |2.858650|3.533629|3.554194|4.160807|5.279370|5.265284|4.144691|7.867662|4.295441|6.288095|4.016401|39.038047|10.696101|7.947736|7.261505|13.839016|36.858105| 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|3.555208|4.138844|3.463714|3.490210|4.293141|5.871831|5.679593|10.404478|5.889356|7.972163|5.791578|49.341626|8.608507|11.655864|12.313442|8.012770|5.090046|4.077853|4.135464|5.282414|8.381903|19.183187|36.858105| |3.550063|3.957347|3.234447|3.175007|3.794662|5.158788|5.370886|8.819777|5.857422|8.269172|5.918400|41.945208|7.398476|10.434526|7.838891|5.390933|3.907261|3.251820|3.293229|4.034149|5.550441|11.337845|15.943915|73.516695| |3.177265|3.341665|2.853848|2.751236|3.063837|3.699113|3.933455|5.396330|3.351518|5.103339|3.351091|27.836209|5.695414|7.526928|5.071272|5.152453|3.872103|3.641722|4.249884|6.140418|7.490759|17.840273|7.718251|11.710742|36.858105| |2.536271|2.652174|2.350111|2.310794|2.560295|2.969717|3.039919|4.427744|2.871178|4.412024|3.012363|25.667241|5.369025|7.471867|4.136390|4.291638|3.438312|3.343312|3.941084|5.414334|5.844334|10.464171|5.526896|8.834651|12.569940|36.858105| 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|3.546224|4.934003|5.657026|8.869939|17.722341|8.973589|5.646693|9.863283|5.688024|9.483065|4.228504|30.368633|8.156304|5.830359|5.383763|5.300277|5.745271|4.378413|3.557953|3.424126|3.988325|4.835683|3.960054|6.186770|2.836587|2.441887|2.334164|2.040423|1.882206|1.933602|2.181174|4.899728|6.998552|0.090380|0.090305|0.090633|0.124219|0.500000| |6.964416|8.903522|5.652411|4.931547|5.649398|8.926886|17.729563|9.783057|5.829806|9.573049|4.398807|28.648254|6.000545|6.238267|5.900466|4.740880|3.782081|3.184021|3.135226|3.605000|4.556718|7.242834|6.627736|12.222947|4.449372|3.339344|3.072480|2.513885|2.262609|2.356573|2.802734|6.291223|3.545016|0.151308|0.221447|0.152054|0.124263|0.124549|0.500000| |2.445510|2.858994|2.676310|2.935302|3.690914|4.236051|3.538004|8.080020|8.829093|12.706471|17.646160|56.942402|12.380284|10.408451|5.393905|3.980593|3.568473|2.846117|2.566097|2.701379|3.296927|4.671835|4.380834|7.913180|2.832558|2.615109|2.805492|2.471654|2.129590|2.039524|2.222591|4.623052|2.554188|0.061468|0.069722|0.063997|0.064778|0.108683|0.100378|0.500000| |2.726316|3.120058|2.768514|2.897967|3.578686|4.467417|4.011162|8.670877|8.872924|11.904637|17.623506|57.385257|9.707308|12.315052|6.246696|4.230440|3.487534|2.821823|2.656518|2.938682|3.714406|5.762115|5.936619|12.208636|3.499676|3.156400|3.441200|2.907580|2.433160|2.321736|2.577662|5.276258|2.442666|0.067881|0.080534|0.070146|0.066720|0.098619|0.122936|0.296600|0.500000| |2.723906|3.400561|3.519391|4.315894|5.679119|5.273318|3.962237|8.002291|4.547794|6.724987|4.200683|39.440635|12.244622|7.588164|6.521237|8.932748|17.760339|8.868221|5.634430|4.900981|5.636361|5.854897|4.427238|6.349844|3.272291|2.948252|2.836530|2.491049|2.296620|2.350964|2.639926|5.812546|3.889667|0.072788|0.072891|0.068244|0.083874|0.191431|0.098887|0.106997|0.097846|0.500000| |2.381439|2.805214|2.946486|3.384434|3.780017|3.515347|3.020488|4.832860|2.926896|4.588839|2.793101|24.847258|6.943670|5.574357|4.015917|5.678345|8.906893|17.736007|8.924190|5.615257|4.978580|4.970357|3.342692|4.925039|3.027064|2.838597|2.630366|2.388101|2.316758|2.452518|2.719177|6.232239|3.276201|0.066626|0.063416|0.059739|0.074235|0.113698|0.077053|0.072342|0.069893|0.213756|0.500000| |2.391646|2.680364|2.686408|2.845709|3.048446|3.051419|2.846541|4.152633|2.534378|3.987795|2.457939|21.572769|5.465670|5.230186|3.597566|4.989134|5.644333|8.945229|17.719554|8.946162|5.704983|5.622392|3.396640|5.002828|3.681684|3.539092|3.066155|2.785754|2.827389|3.182513|3.618830|8.800519|2.657556|0.068836|0.064986|0.059043|0.068980|0.084843|0.075453|0.062438|0.064289|0.124039|0.215978|0.500000| |2.743432|2.988087|2.785837|2.799519|3.043992|3.323560|3.283776|4.616924|2.789572|4.314582|2.735456|24.004724|5.527626|6.131869|4.248893|5.610755|4.900698|5.610134|8.864596|17.758842|8.875741|9.210244|4.639371|6.641884|6.614507|6.147721|4.554530|3.828918|3.873362|4.710283|6.307536|16.319479|2.465180|0.078762|0.077645|0.065975|0.070505|0.080902|0.091858|0.067170|0.074151|0.106696|0.123767|0.215150|0.500000| |3.335098|3.412807|2.837352|2.686528|2.976397|3.665301|4.051247|5.339590|3.429162|5.289419|3.419924|26.718512|5.376959|7.205684|4.753261|4.422640|3.388952|3.123081|3.488012|4.641888|5.672273|12.727941|7.587848|13.769308|17.640596|8.896034|6.744339|4.612100|3.982734|4.300078|5.895483|11.972136|2.243959|0.089766|0.105669|0.079223|0.070545|0.075769|0.134236|0.079831|0.102641|0.082291|0.073788|0.085373|0.134542|0.500000| |3.348197|3.445363|2.953751|2.795139|3.021854|3.559712|3.880816|4.912218|3.025256|4.711300|2.933839|23.879524|5.098120|6.217046|4.383869|4.718725|3.719030|3.645360|4.414377|6.434891|6.875776|12.521966|5.941319|9.148892|17.639671|8.864283|5.568608|4.173495|3.973292|4.758945|7.258659|18.083619|2.360758|0.094870|0.101427|0.078376|0.074257|0.076868|0.118743|0.070137|0.083654|0.086914|0.084684|0.108702|0.210320|0.303062|0.500000| |2.377137|2.530564|2.240193|2.243349|2.558802|3.023556|3.001913|4.845716|3.330611|5.009263|3.807035|32.613266|6.319483|11.019732|4.593471|4.181975|3.315757|3.019580|3.253360|4.058735|4.871994|8.826720|6.208789|11.019350|6.985744|8.926266|17.721277|8.942020|5.650868|4.952904|5.697871|9.593013|1.945815|0.063428|0.071715|0.059183|0.056023|0.068950|0.093270|0.090425|0.116748|0.082440|0.072379|0.079992|0.112663|0.191461|0.140437|0.500000| |1.833938|1.921943|1.758945|1.773553|1.971701|2.211819|2.177071|3.416235|2.409337|3.771663|2.740315|22.925208|4.944424|7.425628|3.030055|2.960781|2.580492|2.478806|2.680580|3.118782|3.325227|5.099185|3.507226|6.147740|4.083434|5.627322|8.939982|17.733671|8.899468|5.645691|4.998471|8.323321|1.593679|0.049763|0.054289|0.046659|0.044994|0.054183|0.065220|0.069572|0.081332|0.065653|0.061797|0.069326|0.089525|0.108650|0.096019|0.216071|0.500000| |1.674116|1.729345|1.605252|1.607860|1.743667|1.907574|1.898294|2.825840|1.951766|3.114216|2.117148|17.502306|3.972649|5.186813|2.447249|2.536685|2.298226|2.328731|2.616917|2.991972|2.926382|4.238075|2.757545|4.703430|3.537774|4.923272|5.646909|8.897526|17.724585|8.945470|5.686363|9.622562|1.467980|0.046425|0.049038|0.042652|0.041696|0.047794|0.055842|0.054418|0.061088|0.057956|0.058998|0.070801|0.090817|0.090652|0.090475|0.124215|0.214230|0.500000| |1.845277|1.885578|1.750072|1.730196|1.844532|2.006910|2.032468|2.877164|1.928077|3.087742|2.009763|16.568524|3.790849|4.658116|2.482831|2.686287|2.440731|2.567927|3.056292|3.591776|3.266239|4.624731|2.825169|4.693550|4.095763|5.629443|4.955101|5.624743|8.843091|17.741837|8.971889|16.843826|1.577184|0.052274|0.053844|0.046473|0.045759|0.049883|0.059350|0.051113|0.057214|0.060131|0.064564|0.085208|0.118966|0.099877|0.113950|0.107566|0.123612|0.212961|0.500000| |3.333927|4.276862|5.860832|8.846798|6.763227|4.622292|3.974657|5.053444|3.362210|6.250904|2.719565|18.829817|4.959680|3.961371|3.084591|3.119178|3.361445|3.017390|2.624402|2.493816|2.684925|3.368077|2.626912|4.336522|2.138941|1.879126|1.784620|1.601221|1.512803|1.566366|1.737934|3.991717|17.550872|0.087431|0.080647|0.091495|0.151659|0.192282|0.090606|0.072923|0.067806|0.102815|0.083600|0.066799|0.062107|0.058004|0.059817|0.051669|0.042663|0.038991|0.041253|0.500000| |3.342503|4.286406|5.896927|8.841989|6.702383|4.601762|3.969072|5.026528|3.148897|5.524023|2.619171|19.216859|5.085997|4.084950|3.255629|3.546229|4.015029|3.761086|3.211996|2.940602|3.068995|3.687217|2.766888|4.426344|2.326703|2.037989|1.901267|1.702860|1.625147|1.705084|1.905111|4.439299|17.543802|0.091644|0.080749|0.087840|0.153167|0.188766|0.090353|0.068974|0.065535|0.119939|0.106100|0.081953|0.072280|0.061678|0.066170|0.054283|0.044891|0.041730|0.045083|0.302153|0.500000| 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