Version2.1 2021-01-19T17:39:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 07-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CSCC[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)NC(=O)c2ccccc2Cl C21144704 RHF 6-31G(d) (6D,7F) CSCC[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)NC(=O)c2ccccc2Cl C01[X(C21H21Cl1F2N2O5S1)] 153 C1 530 CSCC[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)NC(=O)c1ccccc1Cl CSCC[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)NC(=O)c1ccccc1Cl CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc2ccccc2OC(F)F InChIKey=JSGFJYODMVZJBJ-MRXNPFEDSA-N InChI=1S/C21H21ClF2N2O5S/c1-32-11-10-16(26-19(28)13-6-2-3-7-14(13)22)20(29)30-12-18(27)25-15-8-4-5-9-17(15)31-21(23)24/h2-9,16,21H,10-12H2,1H3,(H,25,27)(H,26,28)/t16-/m1/s1 InChI=1/C21H21ClF2N2O5S/c1-32-11-10-16(26-19(28)13-6-2-3-7-14(13)22)20(29)30-12-18(27)25-15-8-4-5-9-17(15)31-21(23)24/h2-9,16,21H,10-12H2,1H3,(H,25,27)(H,26,28)/t16-/m1/s1/f/h25-26H CSCC[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)NC(=O)c2ccccc2Cl C01[X(C21H21Cl1F2N2O5S1)] 153 C01 530 CSCC[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)NC(=O)c1ccccc1Cl CSCC[C@H](C(=O)OCC(=O)N[C]1[CH][CH][CH][CH][C]1OC(F)F)NC(=O)[C]1[CH][CH][CH][CH][C]1Cl CSCC[C@@H](NC(=O)[C]1[CH][CH][CH][CH][C]1Cl)C(=O)OCC(=O)N[C]2[CH][CH][CH][CH][C]2OC(F)F InChIKey=JSGFJYODMVZJBJ-MRXNPFEDSA-N InChI=1S/C21H21ClF2N2O5S/c1-32-11-10-16(26-19(28)13-6-2-3-7-14(13)22)20(29)30-12-18(27)25-15-8-4-5-9-17(15)31-21(23)24/h2-9,16,21H,10-12H2,1H3,(H,25,27)(H,26,28)/t16-/m1/s1 InChI=1/C21H21ClF2N2O5S/c1-32-11-10-16(26-19(28)13-6-2-3-7-14(13)22)20(29)30-12-18(27)25-15-8-4-5-9-17(15)31-21(23)24/h2-9,16,21H,10-12H2,1H3,(H,25,27)(H,26,28)/t16-/m1/s1/f/h25-26H 3445.4723612078 -2346.6033137 1-A 25669.9258 126 404 530 |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|A| -104.82545 -91.92195 -26.33825 -26.33792 -20.63358 -20.63075 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 16 6 6 6 1 6 8 8 6 6 8 7 6 6 6 6 6 6 8 6 9 9 7 6 8 6 6 6 6 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 31.97207 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 18.99840 18.99840 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 10040.0085 40183.8978 46823.1277 1.00000 -0.00292 -0.00012 0.00292 0.99999 -0.00157 0.00012 0.00157 1.00000 1 0.00863 0.00216 0.00185 0.17975 0.04491 0.03854 9.88 13.22 16.10 30.11 34.13 41.63 54.76 56.65 67.95 75.50 97.43 107.71 122.16 135.04 158.37 166.99 170.78 199.59 222.23 250.36 266.17 278.76 288.30 320.20 356.36 362.57 405.36 417.92 467.85 491.01 509.92 515.17 563.01 573.86 611.41 649.15 682.40 709.43 728.76 744.18 775.12 787.28 806.25 822.87 845.37 885.24 895.44 918.36 926.66 963.65 1018.99 1077.74 1127.30 1133.97 1137.51 1149.57 1174.57 1179.10 1207.95 1215.46 1224.12 1226.15 1248.90 1268.94 1296.03 1312.00 1354.02 1436.26 1437.70 1461.50 1501.15 1513.45 1550.47 1555.81 1556.44 1572.32 1619.51 1623.51 1640.15 1648.91 1653.68 1657.05 1662.53 1673.75 1702.77 1717.75 1736.06 1752.82 1768.34 1786.20 1797.87 1825.72 1841.87 1860.28 1874.32 1891.99 1901.27 1910.05 1942.09 1968.13 2006.73 2021.51 2030.63 2041.22 2072.19 2075.34 2080.31 2137.26 2181.45 2188.60 2229.93 2241.64 2251.89 2269.77 2304.11 2327.80 2340.97 2344.44 2345.83 2348.96 2358.99 2377.45 2385.57 2468.96 2491.74 2547.20 2590.65 2602.05 2607.93 2813.88 2857.95 2898.39 4637.06 4649.74 4664.93 4701.47 4722.97 4747.65 4752.50 4761.03 4767.39 4779.61 4846.06 4852.63 4860.35 4878.64 4882.77 4886.55 4900.34 4910.31 4987.43 5585.75 5596.05 0.434178 0.464182 0.465127 0.362955 -2346.169136 -2346.139131 -2346.138187 -2346.240359 3.426866D-04 MUNgauss RevisionA2.0 retrievium 19-Jan-2021 DUDE CSCC[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)NC(=O)c2ccccc2Cl C21144704 RHF 6-31G(d) (6D,10F) C1 486.082778 |X|Y|Z| 67.959931 32.944566 141.301260 68.138764 20 6 7 8 17 2 1 |36.858105| |10.531916|388.023441| |6.868550|74.515058|36.858105| |4.572675|49.349167|12.476464|36.858105| |3.589686|32.626705|7.508292|12.365582|36.858105| |3.545458|30.605935|6.955567|8.841857|17.630977|0.500000| |2.877460|25.838934|4.926268|7.605088|12.554266|0.249795|36.858105| |2.550800|22.270053|4.019573|5.630631|7.924879|0.169772|16.041276|73.516695| |2.743453|24.675003|4.416421|6.426157|8.095972|0.209247|14.349797|15.271668|73.516695| |2.330108|20.485330|3.399259|4.562679|5.207694|0.135455|8.182224|12.815116|24.195639|36.858105| |2.316443|20.816195|3.266051|4.388414|4.471589|0.110656|6.329913|10.886711|14.062302|12.474455|36.858105| |2.595177|24.297750|3.728858|5.208231|4.823095|0.114514|6.342771|10.527630|12.705180|7.997411|15.958195|73.516695| |1.998949|17.395673|2.651970|3.347598|3.423662|0.087252|4.513821|8.262291|9.385949|7.940870|14.035639|14.901423|53.358707| |1.865792|16.093420|2.367945|2.894511|2.862272|0.072928|3.537286|6.543940|6.934472|5.050747|7.653525|11.532891|18.464331|36.858105| |1.954220|17.058581|2.434091|2.953955|2.799878|0.070398|3.325601|6.090172|6.303505|4.207186|6.279857|11.627487|10.501002|13.697104|36.858105| |1.770929|15.116378|2.114634|2.478233|2.345343|0.059683|2.690699|4.940038|5.012384|3.232277|4.316760|7.957777|6.977160|7.930557|13.757038|36.858105| |1.578411|13.195800|1.861817|2.150166|2.079207|0.053675|2.382543|4.399675|4.457591|2.905331|3.669683|6.397618|6.179241|6.818024|7.899482|13.771511|36.858105| |1.530367|12.730783|1.831008|2.125956|2.103088|0.054737|2.455054|4.558209|4.661345|3.141193|3.890909|6.379564|7.057802|7.872225|6.859441|7.979917|13.769998|36.858105| |1.643604|13.824010|2.026543|2.404057|2.412629|0.062643|2.910033|5.419964|5.645366|4.014509|5.155687|7.871745|10.841288|13.681196|7.971674|6.949678|7.980130|13.821239|36.858105| |1.560029|12.951904|1.928887|2.272689|2.341395|0.061817|2.842563|5.294828|5.591512|4.066384|4.710693|6.862247|9.594266|7.970191|5.213637|4.610908|5.205772|7.947035|13.689911|73.516695| |1.473464|12.090574|1.820473|2.129697|2.238524|0.059113|2.716191|5.198989|5.181459|3.682980|4.036190|5.979509|7.486482|5.764189|4.202159|3.835145|4.317364|6.070106|8.050518|25.072121|36.858105| |1.557536|12.845888|1.967276|2.334454|2.502422|0.065220|3.119647|6.203952|5.805239|4.175084|4.543388|6.621901|8.239339|5.840696|4.297449|3.755436|3.961316|5.065456|6.770187|15.322832|14.270776|97.533100| |1.374831|11.190487|1.664412|1.920112|1.994716|0.052537|2.361706|4.530182|4.405829|2.998105|3.325317|5.178780|5.830575|4.843957|3.873479|3.804759|4.553785|6.433071|6.853885|15.249365|14.338543|20.043839|97.533100| |3.402740|28.724278|6.270552|7.653173|13.207675|0.258273|7.930346|12.549137|9.492647|4.029911|3.611914|6.844340|3.989149|2.530324|2.495464|2.140865|1.916536|1.931007|2.179934|3.767681|2.071282|5.254615|4.219279|53.358707| |3.282547|25.484863|5.350577|5.450048|7.760402|0.210597|5.421216|8.876274|7.434187|3.305555|2.933415|5.424527|3.364160|2.164843|2.125155|1.860253|1.691506|1.710284|1.909726|3.342575|1.853077|4.650066|3.801576|19.155023|36.858105| |3.396299|25.401102|5.348533|5.051504|6.787664|0.221796|4.769699|7.457372|7.095316|3.140028|2.739943|5.017555|3.162918|2.033995|1.987702|1.747854|1.598674|1.621515|1.807537|3.187302|1.757393|4.350896|3.598175|11.536386|15.900555|73.516695| |2.809839|21.080108|3.973554|4.006347|5.052683|0.133015|4.155418|7.462829|5.878791|2.789579|2.545048|4.674449|3.012029|1.977681|1.948319|1.732852|1.589181|1.604047|1.771012|3.102533|1.745575|4.396563|3.627148|10.789978|12.633046|14.247188|36.858105| 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|2.374878|16.844293|2.867350|2.770015|3.120616|0.083681|2.746097|5.010335|4.154481|2.074678|1.954839|3.589418|2.395414|1.620589|1.613559|1.472954|1.366398|1.369960|1.481449|2.592356|1.469810|3.654365|3.114485|5.513401|4.997778|7.712252|7.899918|6.901125|7.943426|13.761313|36.858105| |2.795903|19.933445|3.575788|3.389373|3.906672|0.105068|3.251436|5.778838|4.824785|2.339170|2.178971|4.029853|2.619890|1.751616|1.743563|1.573855|1.448590|1.452435|1.583079|2.764761|1.553836|3.866266|3.263198|7.334823|7.483773|10.991402|13.705222|7.974572|6.880248|7.949992|13.769080|36.858105| |3.353864|22.281353|3.940387|3.408286|3.661716|0.101270|2.938019|5.012139|4.511220|2.170695|2.039796|3.820571|2.447066|1.647211|1.655818|1.502021|1.378130|1.372527|1.487088|2.584663|1.435686|3.521735|3.020557|6.297074|6.097186|10.591078|6.963639|4.748961|4.225276|4.787324|7.103863|10.942416|448.794386| 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|6.500395|56.374162|17.580769|8.831213|6.887942|0.209633|4.603757|6.593645|7.690193|3.308306|3.066080|6.009729|3.427521|2.231793|2.256413|1.969248|1.756129|1.743730|1.933232|3.315981|1.761884|4.256588|3.610801|7.664047|5.262611|10.382874|3.826716|3.147708|2.601276|2.483156|2.774123|3.465187|31.281547|0.134613|0.163544|0.195483|0.500000| |6.588384|56.502384|17.609153|8.823207|6.823205|0.171388|4.524401|6.912181|6.884361|3.064660|2.949622|5.903285|3.325215|2.202854|2.265042|1.990240|1.763231|1.732724|1.905067|3.230932|1.736648|4.247842|3.598358|9.471960|6.252739|10.613090|4.687328|3.685836|3.019961|2.917014|3.341220|4.310662|39.595452|0.135762|0.198546|0.166118|0.302318|0.500000| 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|2.226102|19.263244|3.120973|3.984489|4.390277|0.121179|5.974778|9.252702|17.017409|17.617071|8.876875|11.144342|9.575497|4.702217|3.875540|3.056135|2.805280|3.073123|3.910306|7.292900|3.622453|8.770104|6.582466|4.692975|2.948794|5.134553|2.500847|2.512739|2.157354|1.911741|1.903952|2.135647|16.164107|0.057003|0.058678|0.062098|0.086608|0.077556|0.103119|0.127449|0.500000| |2.135583|18.288433|3.049916|3.956072|4.740706|0.123679|7.459586|13.810374|16.516036|17.621149|8.834967|10.893057|9.792913|4.752417|3.870200|3.053066|2.813856|3.100539|3.973056|7.453082|4.011182|10.790960|7.218623|5.361350|3.287125|5.477837|2.847081|2.983498|2.533358|2.177438|2.120123|2.364500|17.213956|0.054379|0.057616|0.058882|0.082603|0.078692|0.106507|0.116359|0.299857|0.500000| |1.867879|15.938516|2.455495|3.039914|3.208880|0.083675|4.222858|7.796469|8.863557|7.777846|9.457748|10.860000|26.082851|9.398342|5.754846|4.301213|4.090135|4.940224|7.683085|15.128273|6.663388|16.439313|10.656369|3.783668|2.388915|4.024209|2.151272|2.236222|1.989189|1.761453|1.717538|1.869467|13.942074|0.048813|0.049979|0.050994|0.065778|0.063274|0.085510|0.091917|0.206928|0.219168|0.500000| |2.183945|19.577896|2.769703|3.430568|3.144954|0.077652|3.705576|6.674160|6.941097|4.443308|6.887565|15.101883|9.546348|8.937251|17.831475|8.918960|5.638296|4.953824|5.668488|7.497800|3.549066|8.418371|7.322823|3.765214|2.314923|3.828066|2.099619|2.113870|1.897286|1.727278|1.718773|1.874091|14.363164|0.058194|0.058045|0.057326|0.070141|0.070972|0.106305|0.103931|0.110805|0.109909|0.143563|0.500000| |1.797667|15.331894|2.100637|2.427669|2.255593|0.057270|2.524642|4.605062|4.633807|2.887390|3.751815|7.225056|5.653628|5.655071|8.974179|17.723900|8.924729|5.663212|4.992250|6.505103|3.163908|7.066327|7.144542|2.825822|1.809310|3.020818|1.692097|1.712789|1.583909|1.466501|1.453181|1.550162|11.963267|0.048995|0.048144|0.047203|0.053979|0.055101|0.073891|0.071455|0.075755|0.075451|0.098347|0.216414|0.500000| |1.479793|12.224230|1.709295|1.942518|1.873885|0.048615|2.109888|3.887161|3.913253|2.496936|3.047270|5.379451|4.920024|4.924699|5.626826|8.896440|17.734154|8.926328|5.666953|7.479938|3.671486|7.565097|9.045520|2.375289|1.555415|2.620467|1.472134|1.509702|1.414677|1.308840|1.283835|1.353328|10.374410|0.040304|0.039825|0.039460|0.044876|0.045208|0.057420|0.056838|0.067378|0.067510|0.092667|0.124001|0.214275|0.500000| |1.411883|11.591250|1.668798|1.912922|1.907542|0.050104|2.204465|4.091930|4.172630|2.780741|3.284788|5.368546|5.750335|5.635948|4.948675|5.652257|8.873846|17.759386|8.994950|12.994496|6.118316|10.715916|16.366988|2.404360|1.583181|2.680519|1.494596|1.550312|1.448950|1.325805|1.289924|1.359900|10.315541|0.038057|0.038025|0.038137|0.044443|0.044071|0.055378|0.056158|0.076573|0.077329|0.117412|0.107602|0.124037|0.213472|0.500000| |1.414371|11.499334|1.739095|2.015579|2.138637|0.057270|2.572935|4.870703|4.948678|3.484400|3.608377|5.352341|6.336781|4.579177|3.487722|3.202823|3.552265|4.725062|5.852975|17.176717|17.737290|21.734755|21.773126|2.695942|1.793827|3.050275|1.690108|1.792517|1.663525|1.488554|1.427361|1.506882|11.186016|0.037448|0.038313|0.038817|0.047202|0.046104|0.056667|0.058683|0.097929|0.106459|0.160361|0.084514|0.075444|0.086612|0.136956|0.500000| |3.104461|26.279617|5.209427|6.479652|9.108429|0.181697|7.425667|13.886566|8.758980|3.947552|3.677146|7.016676|4.103114|2.629644|2.610350|2.240141|1.998178|2.005554|2.259554|3.873957|2.147468|5.520157|4.399956|26.057320|9.374550|10.861500|7.605273|7.015214|4.852317|4.030465|4.132311|5.232163|34.185383|0.074731|0.090411|0.082311|0.126202|0.161116|0.188388|0.137476|0.092080|0.109654|0.078892|0.080498|0.060412|0.050492|0.050815|0.056539|0.500000| |2.315294|18.144133|3.282095|3.674050|4.893353|0.124735|4.821916|9.837906|6.595632|3.255797|2.908411|5.149032|3.478114|2.244827|2.156914|1.898519|1.754992|1.800099|2.017127|3.579028|2.055789|5.331237|4.232055|9.312702|7.147816|9.414838|8.936568|17.715405|8.933719|5.661083|4.966431|5.665582|31.428696|0.057276|0.067496|0.063319|0.087421|0.098989|0.101162|0.088526|0.078895|0.097721|0.070062|0.063642|0.050663|0.044782|0.046592|0.055265|0.214346|0.500000| |1.907618|14.378751|2.423700|2.572223|3.045740|0.079828|3.008826|5.989235|4.492711|2.343118|2.188231|3.885723|2.738370|1.838680|1.787319|1.623751|1.525518|1.556097|1.699552|3.016552|1.760300|4.504052|3.724923|5.199471|4.116986|6.151371|5.625644|8.927347|17.730307|8.905762|5.645052|4.956806|27.392075|0.048278|0.056285|0.051946|0.064755|0.073561|0.072527|0.063868|0.058668|0.069894|0.055467|0.051918|0.043759|0.039570|0.040853|0.047522|0.117319|0.215660|0.500000| |1.903955|13.749635|2.259535|2.267564|2.546604|0.067919|2.388058|4.510115|3.668070|1.895905|1.800669|3.258383|2.257376|1.542302|1.526542|1.407761|1.321386|1.330873|1.430651|2.517839|1.449845|3.620252|3.101645|4.278566|3.549633|5.567583|4.934509|5.654840|8.908830|17.724483|8.943641|5.657934|31.784872|0.048446|0.057413|0.051798|0.060650|0.070179|0.063756|0.056239|0.048414|0.054856|0.045355|0.044554|0.038467|0.034644|0.035061|0.039191|0.092514|0.124271|0.214079|0.500000| 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