Version2.0 2020-08-09T14:35:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)CCOCCNC(=O)CN1C(=O)[C@](NC1=O)(C)c2ccc(cc2Cl)Cl C59737948 RHF 6-31G(d) (6D,7F) CC(C)CCOCCNC(=O)CN1C(=O)[C@](NC1=O)(C)c2ccc(cc2Cl)Cl C01[X(C19H25Cl2N3O4)] 153 C1 478 CC(CCOCCNC(=O)CN1C(=O)N[C@@](C1=O)(C)c1ccc(cc1Cl)Cl)C CC(CCOCCNC(=O)CN1C(=O)N[C@@](C1=O)(C)c1ccc(cc1Cl)Cl)C CC(C)CCOCCNC(=O)CN1C(=O)N[C@](C)(C1=O)c2ccc(Cl)cc2Cl InChIKey=NOURQOYKIYTJNF-IBGZPJMESA-N InChI=1S/C19H25Cl2N3O4/c1-12(2)6-8-28-9-7-22-16(25)11-24-17(26)19(3,23-18(24)27)14-5-4-13(20)10-15(14)21/h4-5,10,12H,6-9,11H2,1-3H3,(H,22,25)(H,23,27)/t19-/m0/s1 InChI=1/C19H25Cl2N3O4/c1-12(2)6-8-28-9-7-22-16(25)11-24-17(26)19(3,23-18(24)27)14-5-4-13(20)10-15(14)21/h4-5,10,12H,6-9,11H2,1-3H3,(H,22,25)(H,23,27)/t19-/m0/s1/f/h22-23H CC(C)CCOCCNC(=O)CN1C(=O)[C@](NC1=O)(C)c2ccc(cc2Cl)Cl C01[X(C19H25Cl2N3O4)] 153 C01 478 CC(CCOCCNC(=O)CN1C(=O)N[C@@](C1=O)(C)c1ccc(cc1Cl)Cl)C CC(CCOCCNC(=O)CN1C(=O)N[C@@](C1=O)(C)[C]1[CH][CH][C]([CH][C]1Cl)Cl)C CC(C)CCOCCNC(=O)CN1C(=O)N[C@@](C)([C]2[CH][CH][C](Cl)[CH][C]2Cl)C1=O InChIKey=NOURQOYKIYTJNF-IBGZPJMESA-N InChI=1S/C19H25Cl2N3O4/c1-12(2)6-8-28-9-7-22-16(25)11-24-17(26)19(3,23-18(24)27)14-5-4-13(20)10-15(14)21/h4-5,10,12H,6-9,11H2,1-3H3,(H,22,25)(H,23,27)/t19-/m0/s1 InChI=1/C19H25Cl2N3O4/c1-12(2)6-8-28-9-7-22-16(25)11-24-17(26)19(3,23-18(24)27)14-5-4-13(20)10-15(14)21/h4-5,10,12H,6-9,11H2,1-3H3,(H,22,25)(H,23,27)/t19-/m0/s1/f/h22-23H 2881.6619916961 -2115.8784104 1-A 23267.9865 113 365 478 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83260 -104.82857 -20.57177 -20.55828 -20.54121 -20.53033 -15.62053 -15.60111 -15.58811 -11.39503 -11.37508 -11.35424 -11.32136 -11.31981 -11.31265 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52 53 6 6 6 6 6 8 6 6 7 6 8 6 7 6 8 6 7 6 8 6 6 6 6 6 6 6 17 17 1 1 1 1 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 15.99491 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 1.00783 1.00783 1.00783 1.00783 1.00783 6215.8594 37723.6529 40074.9063 0.99995 -0.00807 -0.00618 0.00805 0.99996 -0.00228 0.00620 0.00223 0.99998 1 0.01393 0.00230 0.00216 0.29034 0.04784 0.04503 5.21 15.81 24.75 31.38 33.26 59.37 81.23 87.71 97.12 113.83 142.78 166.59 176.74 182.96 223.33 245.07 258.00 270.88 293.55 296.20 331.56 349.74 358.23 384.79 393.56 419.92 433.74 437.40 488.23 500.60 541.28 557.73 579.42 631.43 634.04 659.19 694.01 715.34 728.36 738.43 753.42 763.57 778.89 854.62 862.54 912.59 939.57 982.75 1053.99 1075.72 1098.49 1135.38 1169.85 1205.25 1226.20 1234.06 1265.12 1277.91 1327.89 1347.81 1363.77 1437.90 1454.38 1455.30 1470.92 1484.79 1505.79 1518.19 1546.63 1554.93 1593.08 1618.08 1642.67 1644.59 1680.17 1707.78 1734.62 1748.27 1772.07 1780.65 1789.35 1823.84 1830.64 1849.97 1864.81 1872.55 1876.93 1880.76 1955.08 1958.29 1973.55 1992.41 2015.04 2033.21 2039.09 2063.38 2083.47 2157.89 2164.24 2183.49 2195.09 2205.71 2228.19 2243.28 2244.28 2254.84 2257.22 2266.64 2299.88 2319.61 2324.22 2347.67 2353.01 2357.75 2367.48 2369.45 2374.03 2374.78 2380.04 2385.33 2395.92 2426.51 2482.83 2514.15 2581.87 2815.87 2871.61 2958.48 4557.11 4568.41 4582.16 4595.06 4600.98 4612.14 4619.57 4624.20 4639.70 4654.86 4668.15 4680.68 4693.70 4696.47 4702.78 4709.41 4725.28 4787.48 4790.00 4871.54 4899.84 4924.38 4953.89 5576.47 5580.81 0.462801 0.490606 0.491550 0.396914 -2115.415610 -2115.387805 -2115.386861 -2115.481496 3.174073D-04 MUNgauss RevisionA2.0 retrievium 09-Aug-2020 DUDE CC(C)CCOCCNC(=O)CN1C(=O)[C@](NC1=O)(C)c2ccc(cc2Cl)Cl C59737948 RHF 6-31G(d) (6D,10F) C1 429.122212 |X|Y|Z| 140.288480 49.187452 34.171722 61.779976 11 6 7 9 2 |36.858105| |12.437046|36.858105| |7.572913|12.426024|36.858105| |7.578256|12.402511|7.455550|36.858105| |4.886329|7.399620|6.082446|12.528312|36.858105| |3.911136|5.057677|4.310763|8.042318|13.593768|73.516695| |3.092241|3.868699|3.539971|5.197573|8.075075|24.234935|36.858105| |2.650927|3.112642|2.846488|4.048049|5.208485|14.375005|12.572533|36.858105| |2.659759|3.031969|2.665384|3.924460|4.674926|12.212655|7.831182|13.161529|53.358707| |2.280348|2.532780|2.256765|3.109438|3.557787|8.265491|5.283806|7.742210|19.290925|36.858105| |2.029356|2.252346|2.056975|2.695325|3.103905|6.943192|4.654290|6.722557|11.510149|15.877201|73.516695| |2.242844|2.418928|2.117104|2.907661|3.147391|6.898923|4.014962|5.014970|10.749327|12.458726|14.196418|36.858105| |1.925294|2.053477|1.832066|2.389108|2.567707|5.400484|3.201876|3.888773|7.113507|7.806607|12.622819|13.275642|53.358707| |1.755665|1.851764|1.674140|2.137227|2.267306|4.730285|2.790449|3.408907|5.825885|5.894594|10.534258|7.715481|18.938026|36.858105| |1.769683|1.851710|1.677079|2.150015|2.250761|4.725324|2.740377|3.383032|5.694676|5.408488|9.373858|6.634085|11.392877|16.059256|73.516695| |1.560268|1.643563|1.503448|1.857994|1.975735|4.017313|2.395805|2.829048|4.558712|4.355364|8.352712|5.114040|11.076260|12.371052|13.840569|36.858105| |1.602961|1.704592|1.555027|1.918772|2.067279|4.174972|2.523319|2.926620|4.739749|4.579849|8.851032|5.353197|11.784573|8.311387|9.808603|13.104105|53.358707| |1.800977|1.930400|1.736499|2.199684|2.388893|4.884928|2.951520|3.434190|5.879692|5.969068|10.752026|7.705138|18.706967|8.329447|9.888610|8.092187|19.093969|36.858105| |1.867128|2.017828|1.807092|2.280858|2.500915|5.031680|3.052008|3.409694|5.763607|5.476254|9.546862|6.625909|11.308022|5.559653|7.502759|5.434725|11.317767|15.993715|73.516695| |1.469374|1.525712|1.394131|1.701975|1.775897|3.543835|2.066404|2.367796|3.767261|3.385142|6.172106|4.070886|7.797136|7.532926|10.764682|12.371871|10.653360|5.741793|7.800028|36.858105| |1.453770|1.537415|1.426970|1.733063|1.856321|3.770439|2.284438|2.718873|4.172587|3.878862|7.950681|4.059625|7.465043|7.526742|11.092535|12.325809|10.487154|5.464288|7.406305|7.302960|36.858105| |1.432681|1.531122|1.432436|1.721015|1.872991|3.793476|2.353152|2.792045|4.158618|3.843386|8.357636|3.755297|6.529274|5.586555|8.332324|7.559168|9.487346|5.181112|7.449945|5.082080|13.662987|36.858105| |1.339176|1.431717|1.355353|1.599477|1.742144|3.500604|2.180426|2.561268|3.664890|3.234658|6.981147|3.056206|4.938579|4.116590|6.652887|4.983152|6.319461|3.802349|5.826231|3.858322|7.806531|13.790846|36.858105| |1.274181|1.351463|1.283582|1.506018|1.621392|3.246522|1.992270|2.330999|3.314880|2.855069|5.944028|2.735895|4.331649|3.735317|6.395196|4.378466|5.185555|3.193967|4.911694|3.633727|6.783638|8.018490|13.829256|36.858105| |1.287538|1.354441|1.278789|1.512723|1.609356|3.230238|1.949591|2.288482|3.319559|2.866498|5.792101|2.839813|4.558429|4.165268|7.408301|4.901070|5.305672|3.243065|4.879322|4.209632|7.836579|6.953014|7.971594|13.824042|36.858105| |1.370855|1.438781|1.343946|1.615560|1.712418|3.459374|2.072485|2.451347|3.677129|3.268602|6.517953|3.376878|5.722353|5.703123|9.958143|7.262183|6.810306|3.983947|5.729000|5.956739|13.625910|8.040481|6.889143|7.959040|13.744032|36.858105| |1.354391|1.402233|1.304602|1.570205|1.632727|3.279590|1.916469|2.238849|3.387260|2.920756|5.498768|3.143016|5.148811|5.175887|10.168649|5.781989|5.494498|3.423567|5.017895|5.924610|6.842542|4.729579|4.229510|4.833868|7.231388|10.914219|448.794386| |1.172645|1.242752|1.193714|1.372908|1.475938|2.920441|1.790311|2.055112|2.841180|2.358607|4.818094|2.231096|3.389005|2.806028|4.910548|3.128366|3.880426|2.499884|3.989421|2.745669|4.189620|4.780049|7.034535|10.955749|7.060056|4.772865|28.819298|448.794386| |17.546867|8.766248|6.933247|5.493003|4.031328|5.821157|2.702427|2.335540|3.180039|2.041070|3.269796|2.015071|2.392485|1.609744|2.873559|1.446989|2.028260|1.662360|3.073804|1.370549|1.352054|1.335826|1.253224|1.193603|1.203787|1.277245|10.130317|8.861015|0.500000| |17.545315|8.753913|5.489345|6.930603|4.594221|6.869552|3.048669|2.667541|3.758226|2.381839|3.724151|2.395156|2.781839|1.852895|3.317308|1.637911|2.291267|1.903233|3.512167|1.550185|1.510188|1.478249|1.371841|1.304154|1.324162|1.419971|11.318066|9.572679|0.301603|0.500000| |17.525741|8.770393|6.836914|6.842819|4.491493|6.683499|2.975912|2.601560|3.520648|2.217516|3.521672|2.171700|2.544317|1.724829|3.123064|1.528544|2.115936|1.734085|3.160552|1.440828|1.432542|1.407273|1.320953|1.264622|1.281732|1.360899|10.851491|9.372793|0.301599|0.301495|0.500000| |8.935134|17.486361|8.915555|8.903399|6.883697|8.436294|3.790282|3.028713|4.074776|2.533136|4.010518|2.437913|2.829122|1.854530|3.258361|1.657452|2.367144|1.980404|3.732520|1.539792|1.542149|1.541711|1.436333|1.347660|1.346314|1.433132|11.157690|9.925824|0.213637|0.213452|0.173691|0.500000| |5.482561|8.704752|17.558693|6.676704|6.656629|8.091933|3.883655|3.017035|3.747642|2.323726|3.799379|2.141588|2.527708|1.691438|2.994920|1.525183|2.159974|1.772962|3.295021|1.404090|1.454845|1.472901|1.397557|1.317239|1.303531|1.365162|10.542552|9.853288|0.141837|0.122331|0.138977|0.213595|0.500000| |7.010225|8.782006|17.547713|5.450782|4.616945|6.211095|2.979869|2.462840|3.181312|2.021512|3.301721|1.920231|2.292116|1.544963|2.745277|1.399965|1.972862|1.608793|2.982739|1.307797|1.329226|1.334132|1.265133|1.200375|1.195909|1.254606|9.801323|8.995187|0.211646|0.142255|0.172213|0.212027|0.302732|0.500000| |6.782562|8.768247|17.522392|6.802309|5.470890|7.398387|3.414011|2.811567|3.545998|2.204293|3.584219|2.059615|2.430534|1.649069|2.964151|1.476794|2.059431|1.678841|3.073047|1.370006|1.409729|1.411165|1.341060|1.277770|1.276140|1.337019|10.463172|9.572878|0.168023|0.138926|0.200312|0.173531|0.301485|0.301655|0.500000| |6.842688|8.808583|6.817508|17.519964|8.927737|12.919678|4.841028|3.969497|5.126574|2.993104|4.650727|2.781313|3.130987|2.095474|3.804914|1.815142|2.515292|2.094278|3.798817|1.664821|1.707845|1.688961|1.579577|1.499951|1.512252|1.608490|12.631057|11.025185|0.139837|0.169153|0.202489|0.173868|0.165669|0.140120|0.203517|0.500000| |7.119088|8.848243|5.471469|17.532911|8.997049|13.381411|4.927290|4.067001|5.758669|3.354590|5.036355|3.242720|3.555939|2.310224|4.129272|1.984832|2.790583|2.378787|4.388859|1.825012|1.823619|1.793180|1.648757|1.550605|1.568273|1.692275|13.285391|11.241991|0.143759|0.215238|0.174704|0.212594|0.137463|0.123038|0.140339|0.303624|0.500000| |4.569950|6.820820|5.528552|8.825706|17.480559|16.548756|7.243582|4.766650|6.076015|3.514524|5.478175|3.153797|3.530622|2.255238|3.912999|1.986972|2.878913|2.465235|4.691344|1.787744|1.853682|1.881527|1.741554|1.607270|1.588145|1.693899|12.886119|11.716755|0.108874|0.122449|0.111488|0.208203|0.172747|0.123705|0.130085|0.173829|0.211434|0.500000| |4.423901|6.597156|6.630500|8.787611|17.522475|16.608078|7.301981|4.768129|5.487185|3.167632|5.085149|2.767939|3.155413|2.081324|3.684407|1.837390|2.606818|2.176978|4.029876|1.652487|1.752584|1.782463|1.679184|1.568171|1.547095|1.628262|12.421123|11.589818|0.105219|0.110662|0.116515|0.165994|0.226901|0.136272|0.170368|0.213896|0.174338|0.301459|0.500000| |2.982233|3.743043|3.396030|4.746236|7.257558|16.536929|17.506979|8.866837|9.572236|5.198759|8.249255|4.042535|4.445345|2.778552|4.730032|2.425526|3.570887|3.113148|5.915925|2.090338|2.290940|2.385263|2.193678|1.977523|1.921462|2.048932|15.077445|14.218072|0.073545|0.082406|0.077857|0.106798|0.104649|0.080981|0.088209|0.116827|0.127970|0.218334|0.178533|0.500000| |2.939156|3.694854|3.594943|4.733232|7.187170|16.512954|17.496547|8.886559|7.690484|4.250205|7.077702|3.322357|3.767464|2.478840|4.358586|2.172168|3.091395|2.588360|4.730119|1.886736|2.112399|2.195624|2.075352|1.909303|1.854240|1.940643|14.389449|14.012760|0.072317|0.078533|0.079552|0.099164|0.112971|0.083906|0.097851|0.127084|0.118241|0.174641|0.217749|0.300145|0.500000| |2.334315|2.714622|2.538990|3.362457|4.250097|10.271552|8.876740|17.648871|12.609531|7.483254|13.891414|4.705905|5.293536|3.445343|5.958054|2.936177|4.182189|3.548968|6.249500|2.410662|2.893958|3.067715|2.840613|2.539318|2.439944|2.582676|18.409671|17.963593|0.058151|0.065032|0.063502|0.074384|0.075451|0.062050|0.069461|0.091250|0.093100|0.112865|0.112626|0.214602|0.212300|0.500000| |2.622896|3.028402|2.812565|3.952747|4.817611|12.881829|8.917780|17.552973|12.416820|6.231735|9.975670|4.409231|4.787931|3.228508|5.913437|2.671567|3.647584|3.055080|5.271987|2.263551|2.609497|2.643690|2.465378|2.294618|2.274239|2.414009|17.974853|16.417086|0.063971|0.072758|0.073120|0.079739|0.081832|0.067417|0.079200|0.113455|0.108747|0.116608|0.126753|0.174085|0.216315|0.301598|0.500000| |2.994154|3.392190|2.879400|4.548666|5.190231|13.816838|7.224955|9.113939|26.050209|9.377942|10.833356|7.562477|6.613548|3.987166|7.050424|3.115877|4.376971|3.989243|7.043286|2.662080|2.797716|2.732592|2.413791|2.214491|2.246153|2.498472|18.994272|15.351168|0.071828|0.087859|0.080593|0.092473|0.081156|0.069676|0.077951|0.119968|0.143406|0.135559|0.118224|0.179705|0.144853|0.180533|0.208416|0.500000| |2.303401|2.439577|2.123378|2.954681|3.091240|6.783400|3.762268|4.666831|9.596566|8.848683|10.997488|17.618729|12.637856|7.255881|13.070030|4.661127|6.106698|5.736401|8.806482|3.927095|3.771760|3.376543|2.815680|2.602716|2.765115|3.291566|25.855511|17.209836|0.057112|0.068814|0.062671|0.067286|0.058918|0.053437|0.057964|0.079979|0.092676|0.084007|0.075408|0.101357|0.087581|0.117238|0.121166|0.207441|0.500000| |2.386518|2.580988|2.220182|3.082003|3.325717|7.105842|4.040812|4.660495|9.638396|8.852740|10.993404|17.620694|12.617243|5.766112|8.848264|4.351818|6.599132|7.199047|12.957000|3.671907|3.470028|3.283933|2.717255|2.429363|2.494392|2.914040|21.972335|16.214299|0.059571|0.071620|0.063185|0.073507|0.062284|0.056068|0.059186|0.079824|0.097319|0.095174|0.079722|0.117533|0.091736|0.119757|0.111230|0.206166|0.300504|0.500000| |1.513089|1.605129|1.470952|1.784060|1.916959|3.807277|2.295625|2.597009|4.100072|3.781736|7.252715|4.296919|8.326072|5.878284|7.727041|8.826955|26.044856|9.370115|13.106838|7.049896|6.383500|6.202511|4.379047|3.594101|3.608985|4.448282|29.217733|22.093253|0.039332|0.044078|0.040660|0.045709|0.041733|0.038312|0.039654|0.047598|0.052730|0.054846|0.049593|0.066835|0.057980|0.075845|0.066208|0.078137|0.102635|0.113614|0.500000| |1.525563|1.578360|1.430707|1.755748|1.821340|3.613657|2.085657|2.357233|3.804639|3.386528|5.971340|4.262824|8.115578|6.855745|9.713528|8.868892|10.193042|6.132735|8.550872|17.572119|5.425044|4.213646|3.284673|3.055625|3.414611|4.492339|36.509216|19.243175|0.039541|0.045014|0.041346|0.044472|0.039907|0.037341|0.038877|0.047385|0.052733|0.051256|0.046732|0.059042|0.052515|0.065884|0.062079|0.075919|0.113884|0.110839|0.193979|0.500000| |1.365662|1.418420|1.305388|1.567778|1.639092|3.237411|1.897342|2.147594|3.339786|2.945163|5.465382|3.394608|6.164734|5.488955|8.208677|8.802912|9.278197|4.855583|6.985415|17.560248|6.807505|5.055634|3.942677|3.726337|4.258571|5.757688|43.893135|22.722956|0.035584|0.039854|0.037173|0.039857|0.036606|0.034160|0.035609|0.042573|0.046366|0.045993|0.042667|0.053565|0.048592|0.061288|0.057046|0.065347|0.090072|0.087059|0.195442|0.300714|0.500000| |1.449743|1.494815|1.367555|1.668782|1.724968|3.444045|1.988292|2.283000|3.609656|3.179021|5.725329|3.789251|6.802684|6.883448|11.420477|8.696857|7.688922|4.616695|6.506807|17.714358|6.411660|4.436997|3.558639|3.524531|4.281151|6.118593|59.771357|21.701889|0.037528|0.042493|0.039732|0.041634|0.038095|0.035639|0.037531|0.045710|0.049708|0.047819|0.044671|0.055199|0.050639|0.063976|0.061612|0.071490|0.106381|0.093917|0.141001|0.301992|0.301345|0.500000| 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