Version2.1 2020-12-27T09:32:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 29-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COC(=O)c1cc(cc(c1)NC(=O)c2ccc(c(c2)S(=O)(=O)N3CCOCC3)F)C(=O)OC C15012946 RHF 6-31G(d) (6D,7F) COC(=O)c1cc(cc(c1)NC(=O)c2ccc(c(c2)S(=O)(=O)N3CCOCC3)F)C(=O)OC C01[X(C21H21F1N2O8S1)] 156 C1 541 COC(=O)c1cc(cc(c1)C(=O)OC)NC(=O)c1ccc(c(c1)S(=O)(=O)N1CCOCC1)F COC(=O)c1cc(cc(c1)C(=O)OC)NC(=O)c1ccc(c(c1)S(=O)(=O)N1CCOCC1)F COC(=O)c1cc(NC(=O)c2ccc(F)c(c2)[S](=O)(=O)N3CCOCC3)cc(c1)C(=O)OC InChIKey=ASZPRLDFVCQSDN-UHFFFAOYSA-N InChI=1S/C21H21FN2O8S/c1-30-20(26)14-9-15(21(27)31-2)11-16(10-14)23-19(25)13-3-4-17(22)18(12-13)33(28,29)24-5-7-32-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H,23,25) InChI=1/C21H21FN2O8S/c1-30-20(26)14-9-15(21(27)31-2)11-16(10-14)23-19(25)13-3-4-17(22)18(12-13)33(28,29)24-5-7-32-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H,23,25)/f/h23H COC(=O)c1cc(cc(c1)NC(=O)c2ccc(c(c2)S(=O)(=O)N3CCOCC3)F)C(=O)OC C01[X(C21H21F1N2O8S1)] 156 C01 541 COC(=O)c1cc(cc(c1)C(=O)OC)NC(=O)c1ccc(c(c1)S(=O)(=O)N1CCOCC1)F COC(=O)[C]1[CH][C]([CH][C]([CH]1)C(=O)OC)NC(=O)[C]1[CH][CH][C]([C]([CH]1)S(=O)(=O)N1CCOCC1)F COC(=O)[C]1[CH][C]([CH][C]([CH]1)C(=O)OC)NC(=O)[C]2[CH][CH][C](F)[C]([CH]2)[S](=O)(=O)N3CCOCC3 InChIKey=ASZPRLDFVCQSDN-UHFFFAOYSA-N InChI=1S/C21H21FN2O8S/c1-30-20(26)14-9-15(21(27)31-2)11-16(10-14)23-19(25)13-3-4-17(22)18(12-13)33(28,29)24-5-7-32-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H,23,25) InChI=1/C21H21FN2O8S/c1-30-20(26)14-9-15(21(27)31-2)11-16(10-14)23-19(25)13-3-4-17(22)18(12-13)33(28,29)24-5-7-32-8-6-24/h3-4,9-12H,5-8H2,1-2H3,(H,23,25)/f/h23H 3476.9701951908 -2012.1753967 1-A 27508.3294 125 416 541 |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|A|A|A|A| -92.21735 -26.35040 -20.61940 -20.61494 -20.57206 -20.55764 -20.55687 -20.55616 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89.99 101.97 127.26 131.03 168.56 180.06 182.66 197.28 229.42 244.97 254.31 282.96 287.24 302.97 311.50 345.98 359.05 400.85 409.36 420.84 425.21 462.59 471.96 498.40 521.80 530.92 536.11 567.95 636.20 640.42 681.69 697.35 714.47 724.51 751.03 762.86 787.92 810.09 831.88 862.25 876.28 898.54 929.34 943.82 988.74 1024.30 1063.04 1099.79 1148.27 1150.85 1184.58 1222.62 1233.51 1261.41 1263.31 1325.45 1362.01 1364.22 1367.94 1412.14 1457.35 1459.08 1461.59 1517.52 1532.93 1539.83 1558.07 1564.55 1571.29 1599.40 1605.98 1623.59 1634.73 1695.18 1724.89 1732.29 1752.10 1790.69 1796.64 1814.78 1821.03 1837.29 1845.47 1851.15 1867.26 1867.59 1871.40 1892.26 1926.58 1933.19 1959.73 1972.35 1996.37 2016.86 2042.69 2047.55 2056.59 2069.79 2095.05 2125.44 2130.99 2159.09 2169.84 2222.66 2234.38 2242.86 2277.77 2292.05 2317.11 2350.61 2351.04 2355.88 2362.14 2362.37 2369.64 2371.47 2372.06 2373.18 2393.26 2405.24 2485.43 2562.07 2598.11 2604.78 2607.22 2825.66 2862.60 2876.97 4598.12 4610.25 4620.16 4629.02 4682.46 4683.32 4739.57 4744.57 4795.33 4802.76 4803.33 4815.84 4823.94 4826.63 4870.07 4880.77 4906.60 4948.16 4968.05 4978.71 5586.24 0.446129 0.475193 0.476137 0.380965 -2011.729268 -2011.700204 -2011.699260 -2011.794432 3.192085D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE COC(=O)c1cc(cc(c1)NC(=O)c2ccc(c(c2)S(=O)(=O)N3CCOCC3)F)C(=O)OC C15012946 RHF 6-31G(d) (6D,10F) C1 480.100266 |X|Y|Z| 152.010468 59.691086 28.949390 64.043363 21 6 7 8 16 17 2 1 1 |36.858105| |13.432584|73.516695| |8.157150|25.644508|36.858105| |7.234699|15.308001|15.992382|73.516695| |5.196393|14.428676|12.772472|14.299603|36.858105| |4.572677|12.318929|7.558888|9.380793|13.757212|36.858105| |3.430029|8.187272|5.041140|7.118952|7.970607|13.723715|36.858105| |2.994794|6.819042|4.467414|6.780789|6.867493|7.889176|13.731320|36.858105| |3.151981|7.121087|5.079808|8.091482|7.907012|6.826733|7.932160|13.715488|36.858105| 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|2.661824|5.572531|3.932540|7.078579|4.881241|4.066166|4.299934|5.787828|9.322481|7.539029|26.080427|9.437594|10.925582|7.568550|7.292798|4.893133|3.985768|4.002523|5.040577|21.230361|4.820228|5.253260|3.502168|2.336879|2.001820|3.546720|2.118559|2.540743|7.135254|3.323545|5.623849|4.998421|2.367726|0.072766|0.073338|0.065845|0.092256|0.144579|0.226449|0.500000| |2.080871|4.179414|2.766698|5.011974|3.201758|2.887247|3.112402|3.923983|4.831057|4.109633|9.696931|6.847830|8.699286|8.881739|17.728997|8.985571|5.696298|4.946891|5.641575|24.040910|5.444804|5.508337|4.086668|2.816722|2.345055|4.130530|2.404693|2.926293|9.677864|2.643972|4.693218|4.046203|2.003374|0.056670|0.058322|0.052717|0.069243|0.109554|0.119496|0.237310|0.500000| |1.679358|3.259417|2.088129|3.839569|2.293411|2.109982|2.229580|2.632116|3.012491|2.739609|5.218997|4.058482|5.969989|5.616193|8.847935|17.752527|8.995015|5.641608|4.951404|27.628387|6.677495|5.715833|4.793091|3.570285|2.827657|4.753408|2.637289|3.188658|16.923853|1.986998|3.566328|3.139366|1.602297|0.046302|0.047247|0.043075|0.052504|0.074533|0.080518|0.118733|0.214617|0.500000| |1.801184|3.603233|2.290108|4.021718|2.656864|2.550287|2.856220|3.533164|3.832553|3.179995|6.633082|7.216913|13.306119|8.926753|5.656947|4.952989|5.675576|8.951295|17.779295|47.488631|8.457162|14.095533|6.773081|3.772266|3.077792|5.503249|3.604295|5.001972|9.597167|2.571642|4.740077|3.927518|1.995940|0.050317|0.048500|0.046647|0.062441|0.106364|0.087122|0.124502|0.124091|0.107580|0.500000| |1.280495|2.463723|1.517391|2.715391|1.662565|1.608661|1.736405|1.986182|2.088954|1.878318|3.332959|2.832148|4.838564|3.527676|3.614891|4.423874|5.839691|5.543103|4.153998|42.714789|9.704175|7.735806|12.295189|17.532238|8.889552|12.546310|5.822868|6.883967|16.025508|1.639706|3.042772|2.619357|1.386335|0.035507|0.035355|0.033640|0.041043|0.058685|0.052745|0.068227|0.085988|0.114325|0.103562|0.500000| |1.242957|2.373688|1.460146|2.631852|1.581019|1.519388|1.619387|1.832739|1.943352|1.778471|3.067921|2.574573|4.409688|3.156352|3.168260|3.823144|5.148932|5.152452|3.805781|49.064965|13.979909|8.439821|12.437894|17.671119|8.850586|10.156720|5.032011|5.646919|14.905441|1.523543|2.798585|2.456595|1.299488|0.034746|0.034250|0.032633|0.038933|0.053391|0.050427|0.063364|0.075713|0.099025|0.097806|0.300080|0.500000| |1.105902|2.106481|1.278196|2.281845|1.382563|1.351346|1.447742|1.614683|1.667963|1.526055|2.563280|2.120497|3.722063|2.465012|2.475254|2.832770|3.385614|3.379768|2.815019|28.381987|6.998863|5.894382|7.724925|8.871761|17.611724|16.908842|5.883685|5.009422|8.816211|1.391615|2.585209|2.257566|1.212611|0.030717|0.030494|0.029295|0.034968|0.047487|0.042669|0.052162|0.061644|0.075842|0.074735|0.217401|0.208996|0.500000| |1.124161|2.143511|1.299976|2.316976|1.407821|1.377818|1.477360|1.646925|1.698443|1.552791|2.601847|2.178630|3.884629|2.511393|2.431750|2.717604|3.317628|3.552824|2.972410|33.571510|8.202610|7.195881|9.598761|8.874992|17.518650|16.532210|7.314272|5.882214|8.293491|1.420773|2.638208|2.305317|1.238046|0.031368|0.030819|0.029790|0.035651|0.048452|0.043346|0.052582|0.059948|0.070745|0.081571|0.174104|0.216669|0.299999|0.500000| |1.202098|2.327628|1.404341|2.452190|1.557062|1.563017|1.727003|1.941347|1.928897|1.709192|2.926466|2.524700|4.736412|2.785880|2.578315|2.686447|3.089515|3.480290|3.252700|28.470320|5.850254|7.014934|7.718296|5.012468|5.882321|16.908213|17.613962|8.867748|6.841469|1.701322|3.254693|2.717829|1.475408|0.033204|0.032746|0.032035|0.040327|0.059147|0.046439|0.057031|0.064169|0.068178|0.093209|0.130686|0.110192|0.132237|0.148172|0.500000| |1.181318|2.274195|1.374522|2.418074|1.509945|1.500434|1.636540|1.831715|1.848582|1.659876|2.809786|2.413448|4.482245|2.697397|2.485881|2.633665|3.135434|3.615058|3.253858|33.575585|7.029620|8.365124|9.558793|5.860770|7.306704|16.540637|17.519556|8.882995|7.122869|1.595017|3.007164|2.567167|1.386565|0.032872|0.032139|0.031416|0.038763|0.054908|0.045568|0.055367|0.061242|0.066643|0.094401|0.134034|0.132150|0.148210|0.219664|0.300023|0.500000| |1.388696|2.715262|1.663206|2.909828|1.868162|1.853734|2.061203|2.382574|2.412427|2.098783|3.778566|3.456775|6.596475|3.951252|3.383564|3.454030|4.205949|5.515606|5.226187|49.576804|8.385965|13.879999|12.427578|5.644330|5.044258|10.166081|8.875723|17.655269|8.627916|1.981495|3.760029|3.116045|1.656449|0.038588|0.037617|0.036681|0.047091|0.072817|0.057158|0.072899|0.080327|0.082684|0.161135|0.140952|0.127289|0.110290|0.132966|0.209150|0.218236|0.500000| |1.378423|2.695271|1.656375|2.905740|1.862265|1.841504|2.050214|2.388119|2.431803|2.105305|3.876880|3.507654|6.395720|4.201860|3.834171|4.073759|4.951333|5.863896|5.209021|43.112897|7.828889|9.526620|12.307461|6.872042|5.798593|12.463633|8.864571|17.507735|10.266293|1.964554|3.737619|3.077668|1.633742|0.038035|0.037663|0.036349|0.046661|0.073263|0.057501|0.075620|0.090600|0.098163|0.140415|0.200528|0.141052|0.129973|0.133918|0.217333|0.173990|0.299614|0.500000| |2.428741|5.082484|2.724154|4.157399|3.173953|4.102938|4.734836|3.794212|3.020252|2.838069|3.485947|2.434153|4.648507|2.061651|1.923796|1.695850|1.602084|1.674689|1.894145|10.801023|2.464342|2.832505|1.994869|1.356411|1.280921|2.390558|1.441019|1.564291|3.254854|7.215562|12.837131|16.434148|17.637132|0.061780|0.063294|0.069143|0.122437|0.105988|0.068091|0.064244|0.055719|0.044650|0.054133|0.038677|0.035969|0.033852|0.034333|0.041270|0.038427|0.045713|0.045632|0.500000| |2.406813|5.036586|2.705612|4.132317|3.159320|4.076834|4.736899|3.813260|3.029667|2.836500|3.497015|2.492036|4.888184|2.092510|1.910280|1.685707|1.615192|1.716504|1.955826|11.209257|2.547973|2.990422|2.055581|1.381989|1.306217|2.436890|1.484907|1.614462|3.274621|7.222503|12.845079|16.437917|17.639245|0.062592|0.061428|0.068450|0.120938|0.107024|0.068063|0.063927|0.054404|0.043949|0.056971|0.039040|0.036673|0.034300|0.035248|0.042481|0.039921|0.047788|0.046583|0.300238|0.500000| |2.710077|5.635516|2.881941|4.341257|3.234218|4.204193|4.382868|3.404802|2.823295|2.776181|3.228921|2.233936|4.231912|1.903430|1.774723|1.574097|1.495097|1.565684|1.763208|10.191182|2.347224|2.685976|1.863610|1.266929|1.195960|2.213025|1.332967|1.444665|3.050815|5.951492|9.214938|16.925862|17.662851|0.068801|0.068835|0.079433|0.136371|0.090947|0.067164|0.060308|0.051178|0.041493|0.050608|0.035885|0.033854|0.031612|0.032272|0.037896|0.035857|0.042314|0.041681|0.298501|0.298515|0.500000| 2009.166255 -11688.879493 4421.954187 -231.386822 -5489.145873 3476.970445 -2012.175428 2.001498 BD3B000000000007 4524255FD9FDCDE4 44A4A126C28D1C8F 41D55ACB88000000 B7FF08A3D540DE3F 4369DDD658BDDD15