Version2.0 2020-08-01T17:00:46Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@]1(C(=O)N(C(=O)N1)NC(=O)Cn2ccc3c2cc(cc3)Cl)c4ccccc4 C53791747 RHF 6-31G(d) (6D,7F) C[C@]1(C(=O)N(C(=O)N1)NC(=O)Cn2ccc3c2cc(cc3)Cl)c4ccccc4 C01[X(C20H17Cl1N4O3)] 129 C1 458 Clc1ccc2c(c1)n(cc2)CC(=O)NN1C(=O)N[C@](C1=O)(C)c1ccccc1 Clc1ccc2c(c1)n(cc2)CC(=O)NN1C(=O)N[C@](C1=O)(C)c1ccccc1 C[C@@]1(NC(=O)N(NC(=O)Cn2ccc3ccc(Cl)cc23)C1=O)c4ccccc4 InChIKey=CUBWGYCZEYMYCB-HXUWFJFHSA-N InChI=1S/C20H17ClN4O3/c1-20(14-5-3-2-4-6-14)18(27)25(19(28)22-20)23-17(26)12-24-10-9-13-7-8-15(21)11-16(13)24/h2-11H,12H2,1H3,(H,22,28)(H,23,26)/t20-/m1/s1 InChI=1/C20H17ClN4O3/c1-20(14-5-3-2-4-6-14)18(27)25(19(28)22-20)23-17(26)12-24-10-9-13-7-8-15(21)11-16(13)24/h2-11H,12H2,1H3,(H,22,28)(H,23,26)/t20-/m1/s1/f/h22-23H C[C@]1(C(=O)N(C(=O)N1)NC(=O)Cn2ccc3c2cc(cc3)Cl)c4ccccc4 C01[X(C20H17Cl1N4O3)] 129 C01 458 Clc1ccc2c(c1)n(cc2)CC(=O)NN1C(=O)N[C@](C1=O)(C)c1ccccc1 O=C(CN1C=[CH][C]2[C]1[CH][C]([CH][CH]2)Cl)NN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][CH][CH][CH]1 C[C@@]1(NC(=O)N(NC(=O)CN2C=C[C]3[CH][CH][C](Cl)[CH][C]23)C1=O)[C]4[CH][CH][CH][CH][CH]4 InChIKey=CUBWGYCZEYMYCB-HXUWFJFHSA-N InChI=1S/C20H17ClN4O3/c1-20(14-5-3-2-4-6-14)18(27)25(19(28)22-20)23-17(26)12-24-10-9-13-7-8-15(21)11-16(13)24/h2-11H,12H2,1H3,(H,22,28)(H,23,26)/t20-/m1/s1 InChI=1/C20H17ClN4O3/c1-20(14-5-3-2-4-6-14)18(27)25(19(28)22-20)23-17(26)12-24-10-9-13-7-8-15(21)11-16(13)24/h2-11H,12H2,1H3,(H,22,28)(H,23,26)/t20-/m1/s1/f/h22-23H 2621.8289235625 -1669.1661091 1-A 15924.8911 103 355 458 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.81312 -20.56849 -20.56360 -20.55262 -15.66165 -15.64994 -15.61763 -15.60899 -11.40477 -11.38338 -11.37874 -11.31837 -11.30833 -11.29135 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667.3554 675.5317 678.6616 713.7604 725.6445 762.6869 778.4237 780.7667 806.5431 815.4157 829.2465 834.3430 855.4400 861.1699 873.6140 885.5439 922.6478 926.1832 960.7222 971.0983 981.6296 1004.9218 1046.4805 1057.6517 1065.3335 1075.5451 1080.9373 1089.9177 1108.3391 1115.3655 1130.3833 1131.3267 1166.7350 1182.0886 1186.6659 1194.3923 1207.7881 1219.9091 1230.7820 1246.1069 1269.3337 1295.6957 1312.0403 1313.7533 1329.0475 1335.6845 1340.9290 1347.5546 1381.5032 1400.0655 1443.0407 1461.5860 1482.4228 1491.1444 1545.1471 1559.7639 1563.0639 1568.3102 1613.1132 1617.0841 1627.4408 1635.0113 1635.8911 1641.0986 1642.2612 1673.1728 1694.9559 1715.8511 1767.5977 1784.3128 1809.2076 1810.9333 2015.8512 2019.9235 2073.2556 3221.8594 3230.0723 3277.4451 3291.7391 3325.4550 3359.6940 3371.4934 3371.5931 3385.9905 3398.4024 3403.0719 3405.3243 3406.8536 3426.9530 3448.8588 3867.7143 3880.0610 7.7985 7.8592 5.8680 8.0237 5.5052 4.5340 6.7275 8.6674 7.9857 6.2851 7.2029 4.2195 4.4297 5.2935 6.4443 3.4504 1.0871 4.5208 5.1265 2.5669 3.1904 5.4519 6.3866 4.3562 6.6358 9.7784 4.6255 3.1824 2.8978 2.1491 1.3178 3.2746 3.4325 3.8426 5.2485 3.5582 3.7252 5.8691 5.0308 6.3954 5.9782 6.9371 3.8789 2.3793 4.5894 1.7846 3.5862 4.3122 5.5609 2.0309 3.8597 3.2462 5.2155 1.4864 3.2199 1.2468 1.5728 4.5516 1.3541 1.4548 4.9570 2.5615 1.9149 1.3316 6.0264 1.3801 3.4735 1.4402 2.1320 1.9351 2.1026 1.6593 1.8894 2.7201 2.3205 2.0262 2.4297 3.4153 3.2098 1.1560 1.7513 1.8567 3.4215 2.4334 2.5265 3.5232 1.5560 4.4447 1.8346 1.3658 2.2753 1.9903 1.5969 2.1284 1.3805 2.1109 1.6970 2.1508 1.1802 2.3788 1.2254 2.3328 2.0965 1.7539 4.8793 6.7599 5.1972 6.1808 5.1598 11.2953 11.7664 11.7074 1.0374 1.0625 1.1035 1.1052 1.1016 1.0872 1.0908 1.0916 1.0962 1.0936 1.0953 1.0937 1.0944 1.0905 1.1066 1.0795 1.0798 0.0002 0.0004 0.0014 0.0071 0.0055 0.0057 0.0219 0.0387 0.0627 0.0655 0.0796 0.1000 0.1104 0.1423 0.1913 0.1273 0.0492 0.2404 0.2821 0.1644 0.2222 0.4086 0.5152 0.3703 0.6189 0.9225 0.5518 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|2.117362|2.159025|2.243965|3.668246|3.528440|2.805567|5.807015|3.327177|3.788453|3.170170|5.693951|3.345173|4.988201|3.074267|3.222394|4.229584|4.795470|7.072102|10.903138|7.030480|4.770092|448.794386| |7.484491|12.444718|7.530197|10.968176|7.562562|5.447978|7.362888|10.422700|5.505930|3.391550|6.135462|2.707948|3.214954|2.174686|1.951121|1.950344|2.183423|2.186400|1.949140|1.774836|1.775332|14.993105|36.858105| |5.253465|7.480213|5.296212|7.873786|6.269905|4.926550|7.100434|9.177796|4.776123|2.956055|5.255334|2.439930|2.911754|1.956948|1.774808|1.795798|2.010466|2.051115|1.848983|1.675629|1.655407|14.540940|13.731307|36.858105| |3.990825|4.982229|4.001848|6.426889|4.816820|3.655481|5.569662|6.155934|3.917671|2.471859|4.366477|2.109794|2.548208|1.736149|1.585619|1.595405|1.763491|1.791583|1.632845|1.494836|1.480245|12.896414|7.902416|13.726139|36.858105| |3.746071|4.407585|3.742293|6.385623|4.346679|3.143186|4.803235|5.105667|3.633220|2.320137|4.110197|1.999409|2.431390|1.682324|1.535796|1.526330|1.669652|1.672361|1.526553|1.412701|1.412641|11.929399|6.824035|7.929331|13.785075|36.858105| |4.348647|5.001668|4.334366|7.752412|4.719549|3.267898|4.882759|5.294601|3.928177|2.514547|4.492840|2.139836|2.600104|1.814968|1.645813|1.617727|1.764775|1.743134|1.581172|1.470314|1.484722|12.172283|7.901256|6.892241|7.967457|13.736404|36.858105| |6.157019|7.527547|6.133836|10.782249|6.047954|4.075893|5.810865|6.864185|4.787650|3.026073|5.473797|2.484095|2.987278|2.070347|1.859221|1.826589|2.010798|1.977793|1.773779|1.640355|1.660704|13.517580|13.668649|7.960450|6.891480|7.929821|13.779977|36.858105| |17.625510|8.775547|6.864241|11.706156|6.605573|4.532010|6.400340|7.628896|5.258669|3.663934|7.374902|2.855763|3.555087|2.486156|2.250282|2.208476|2.410267|2.335197|2.092807|1.952076|1.996915|15.570518|6.830133|4.707420|3.808733|3.797907|4.682699|6.768816|0.500000| |17.564393|8.832331|5.536520|8.325754|6.169414|4.913811|7.058988|9.417241|4.803436|3.353222|6.740294|2.644827|3.319233|2.268672|2.095078|2.121794|2.330770|2.340617|2.131530|1.964718|1.961084|16.336109|6.828863|5.330088|4.109908|3.786159|4.223453|5.583459|0.301122|0.500000| |17.572388|8.794837|7.072853|10.402087|7.909168|5.911671|8.267776|9.689080|6.180833|4.563434|10.046498|3.363902|4.220043|2.859215|2.596867|2.618380|2.916653|2.867526|2.543623|2.332951|2.361206|18.788610|5.471012|4.221641|3.315806|3.108470|3.517188|4.658542|0.300953|0.299551|0.500000| |6.954978|8.808414|5.860931|7.727113|8.316157|9.403042|13.043472|26.045720|5.982706|3.933634|7.448269|3.052064|3.680302|2.379328|2.176451|2.284793|2.627253|2.781400|2.487960|2.188803|2.114409|19.743116|6.343905|6.191291|4.318975|3.532030|3.559078|4.405169|0.140170|0.199312|0.181864|0.500000| |3.574170|4.441730|6.135384|9.654637|13.015557|6.692772|11.260446|6.473300|26.049307|9.205920|10.862673|7.422539|6.541807|3.839956|3.106984|3.134428|3.960387|3.890709|3.059606|2.621292|2.643732|22.012082|3.677688|3.328650|2.788955|2.575557|2.729789|3.224604|0.091517|0.085519|0.103539|0.109197|0.500000| |2.801643|3.102594|3.794042|6.341271|6.666364|4.352700|8.406025|4.566666|9.747276|8.908896|10.898406|17.554765|12.555957|5.776335|4.470969|4.756083|7.012453|6.557880|4.479686|3.673427|3.743286|29.127763|2.604050|2.406023|2.087075|1.955455|2.058092|2.359468|0.072573|0.069237|0.085078|0.083826|0.215215|0.500000| |2.855996|3.116222|4.018500|7.264049|6.501292|3.862146|6.788696|4.275119|9.743741|8.939625|11.019725|17.573513|12.609967|7.242254|4.864190|4.464920|5.710984|4.637952|3.504073|3.135681|3.406659|22.806762|2.641134|2.369562|2.076725|1.995039|2.150296|2.477992|0.076591|0.069153|0.086125|0.077263|0.198411|0.303846|0.500000| |2.552543|2.578476|3.122303|5.843757|4.556411|2.888115|5.033383|3.436109|5.653189|5.364727|9.019245|6.933502|12.201266|17.788605|8.705396|5.792803|5.887957|4.179975|3.419089|3.382871|4.094919|21.223981|2.210622|1.971882|1.759034|1.722160|1.874917|2.137755|0.070419|0.062629|0.078483|0.064222|0.107068|0.144448|0.213978|0.500000| |2.131569|2.080183|2.347964|4.251614|3.391927|2.313465|4.150022|2.833297|3.890312|3.544522|6.530150|4.147611|7.926016|8.829143|17.795363|8.449256|5.739962|4.129747|3.809451|4.336856|6.222270|22.678267|1.806152|1.645195|1.483234|1.447120|1.553025|1.740994|0.058372|0.054098|0.066016|0.054878|0.074651|0.100112|0.110903|0.198936|0.500000| |2.678242|2.835659|3.141096|5.059342|5.323196|4.078993|8.709339|4.408488|6.273113|5.725150|9.439363|6.459262|9.069358|4.589872|4.283674|5.556017|8.777211|17.750478|8.943108|5.600925|4.888685|54.051736|2.360664|2.232741|1.932472|1.783517|1.846644|2.101449|0.067573|0.068587|0.083454|0.085970|0.125890|0.213725|0.133156|0.106193|0.096413|0.500000| |1.913747|1.887509|1.986226|3.359083|2.994007|2.264840|4.390879|2.768482|3.246304|2.800253|5.189510|3.039408|5.004163|3.411012|4.034898|5.647053|4.978625|5.622178|8.899759|17.753629|8.928708|54.169848|1.644044|1.563983|1.404743|1.328217|1.375850|1.523606|0.050001|0.050796|0.059155|0.056230|0.064031|0.085294|0.074071|0.079562|0.102108|0.124068|0.500000| |1.939154|1.888837|2.037671|3.543391|3.006056|2.177993|4.067768|2.676300|3.325695|2.948610|5.516345|3.299213|5.899582|4.569244|6.464298|8.853489|5.616638|4.885593|5.640717|8.956127|17.716000|31.619047|1.643760|1.533959|1.382514|1.327446|1.396427|1.552214|0.051753|0.050624|0.060196|0.053346|0.064733|0.087236|0.082606|0.103258|0.175435|0.106432|0.214957|0.500000| |4.905674|6.920579|4.976852|7.145338|6.442018|5.557064|8.191996|10.614508|4.884925|3.027109|5.363174|2.499715|2.979025|1.974369|1.797699|1.843732|2.082017|2.161385|1.950856|1.748808|1.708379|15.559541|8.908727|17.759524|8.951423|5.657390|4.965535|5.651270|0.116612|0.140809|0.114963|0.211881|0.095512|0.069510|0.066431|0.054642|0.046037|0.066144|0.045381|0.043748|0.500000| |3.367255|4.071432|3.378672|5.436153|4.254689|3.303410|5.216464|5.389687|3.546355|2.259419|3.972612|1.961215|2.382181|1.620080|1.489366|1.507639|1.663677|1.704669|1.565368|1.431827|1.409088|12.510725|5.637200|8.929036|17.715933|8.920153|5.654516|4.961520|0.088484|0.097593|0.080321|0.108476|0.071194|0.054482|0.053486|0.045375|0.038748|0.051168|0.037558|0.036600|0.216832|0.500000| |3.111717|3.529577|3.107199|5.392038|3.707003|2.685160|4.204651|4.234205|3.187506|2.061496|3.642076|1.809379|2.218171|1.544045|1.417680|1.407495|1.529333|1.531819|1.407907|1.309387|1.309246|11.044469|4.926560|5.639058|8.915298|17.717760|8.900012|5.641591|0.088187|0.087925|0.073733|0.082664|0.063424|0.049342|0.050357|0.043937|0.037292|0.045191|0.034345|0.034322|0.124366|0.214627|0.500000| 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