Version2.4 2021-05-26T07:41:32Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 10-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COC(=O)CCC1=NO[C@@](C1)([C@@H](c2ccc(c(c2)Cl)Cl)OCc3ccc(cc3)F)C(=O)[O-] C34387999 RHF 6-31G(d) (6D,7F) COC(=O)CCC1=NO[C@@](C1)([C@@H](c2ccc(c(c2)Cl)Cl)OCc3ccc(cc3)F)C(=O)[O-] C01[X(C22H19Cl2F1N1O6)] 147 C1 526 COC(=O)CCC1=NO[C@](C1)(C(=O)[O-])[C@@H](c1ccc(c(c1)Cl)Cl)OCc1ccc(cc1)F COC(=O)CCC1=NO[C@](C1)(C(=O)[O-])[C@@H](c1ccc(c(c1)Cl)Cl)OCc1ccc(cc1)F COC(=O)CCC1=NO[C@@](C1)([C@H](OCc2ccc(F)cc2)c3ccc(Cl)c(Cl)c3)C([O-])=O InChIKey=NAYKGCMDJBOPEB-IRLDBZIGSA-M InChI=1S/C22H20Cl2FNO6/c1-30-19(27)9-7-16-11-22(21(28)29,32-26-16)20(14-4-8-17(23)18(24)10-14)31-12-13-2-5-15(25)6-3-13/h2-6,8,10,20H,7,9,11-12H2,1H3,(H,28,29)/p-1/t20-,22+/m1/s1 InChI=1/C22H20Cl2FNO6/c1-30-19(27)9-7-16-11-22(21(28)29,32-26-16)20(14-4-8-17(23)18(24)10-14)31-12-13-2-5-15(25)6-3-13/h2-6,8,10,20H,7,9,11-12H2,1H3,(H,28,29)/p-1/t20-,22+/m1/s1/fC22H19Cl2FNO6/q-1 COC(=O)CCC1=NO[C@@](C1)([C@@H](c2ccc(c(c2)Cl)Cl)OCc3ccc(cc3)F)C(=O)[O-] C01[X(C22H19Cl2F1N1O6)] 147 C01 526 COC(=O)CCC1=NO[C@](C1)(C(=O)[O-])[C@@H](c1ccc(c(c1)Cl)Cl)OCc1ccc(cc1)F COC(=O)CCC1=NO[C@](C1)([C]([O])[O])[C@@H]([C]1[CH][CH][C]([C]([CH]1)Cl)Cl)OC[C]1[CH][CH][C]([CH][CH]1)F COC(=O)CCC1=NO[C@](C1)([C]([O])[O])[C@H](OC[C]2[CH][CH][C](F)[CH][CH]2)[C]3[CH][CH][C](Cl)[C](Cl)[CH]3 InChIKey=LBMBMZLEWGULNR-IRLDBZIGSA-N InChI=1S/C22H19Cl2FNO6/c1-30-19(27)9-7-16-11-22(21(28)29,32-26-16)20(14-4-8-17(23)18(24)10-14)31-12-13-2-5-15(25)6-3-13/h2-6,8,10,20H,7,9,11-12H2,1H3/t20-,22+/m1/s1 InChI=1/C22H19Cl2FNO6/c1-30-19(27)9-7-16-11-22(21(28)29,32-26-16)20(14-4-8-17(23)18(24)10-14)31-12-13-2-5-15(25)6-3-13/h2-6,8,10,20H,7,9,11-12H2,1H3/t20-,22+/m1/s1 3463.4633243915 -2366.1833212 1-A 22193.2849 125 401 526 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1.6986 1.7432 1.7572 1.9884 1.6687 4.2116 1.6969 1.8033 4.5747 11.7275 12.5934 10.7096 11.0909 26.7881 23.1347 27.3979 6.2569 6.2736 6.6079 6.4669 6.5973 6.8015 6.3955 6.6067 7.0094 7.0497 7.2055 7.2746 7.1834 7.3216 7.4095 7.3956 7.4539 7.4986 7.7251 1.3281 1.2116 0.8722 1.4954 0.4796 1.6358 1.8598 4.8991 2.1792 4.0182 0.2599 1.5306 1.3195 7.0483 2.7268 0.8058 2.8961 2.1390 1.5839 5.9725 2.1820 15.6196 4.4568 0.8541 4.2507 3.9588 4.1861 11.9469 8.1376 8.6096 4.0547 5.8543 1.5413 3.7739 5.6562 0.0378 4.2346 0.7853 4.7757 10.1656 11.8738 26.2414 5.3925 2.7404 9.1364 8.6584 9.5930 0.3414 40.6209 22.3873 17.1422 2.4467 17.3357 20.3146 5.0751 19.5157 4.0246 44.3612 15.4895 70.6421 34.6940 11.8233 35.9499 38.1796 8.8804 3.1863 14.4656 33.6659 10.5396 0.1566 2.3317 5.5334 4.9296 54.9270 5.9610 21.1820 19.4590 148.2641 7.4677 3.5213 9.8061 29.4684 13.1878 10.3253 11.4862 21.1589 61.2687 17.2459 5.4122 18.3507 11.4345 108.1929 64.9184 83.8954 56.5106 94.4781 344.7454 96.7191 16.7954 2.4286 14.3328 8.2852 4.6458 47.0019 93.0179 63.2464 282.4037 205.7811 40.5835 53.1938 29.7592 16.0555 17.3770 2.0268 6.8668 32.3101 3.0296 80.9923 5.6867 1.8208 134.8473 6.8942 15.2044 4.6380 33.8386 728.4918 21.9260 269.7907 29.4975 85.3077 50.1946 15.4847 30.9233 16.7340 52.9338 6.6383 10.2098 5.6954 37.5696 35.6989 20.1492 9.1365 16.6026 7.4600 13.7863 10.6926 12.4181 0.3018 1.1479 1.7252 1.2116 2.0055 7.4310 2.0689 1.4249 0.1479 0.4884 0.4898 0.6005 1.3668 1.2762 0.8432 0.8224 0.2302 0.2094 0.2125 1.5541 0.5552 2.0243 0.5819 0.7753 2.3418 1.2618 2.1043 0.5889 0.6551 3.5697 6.6663 1.1171 1.3406 1.6998 0.5291 0.0469 2.9800 3.6344 1.1324 1.4264 1.8516 5.4597 5.2706 0.2504 0.5945 0.8531 1.6328 8.0348 0.7269 5.1933 10.2484 0.5468 1.0258 1.3688 3.9093 0.6022 1.6118 1.4248 2.9350 6.8313 13.3074 25.6181 6.1929 0.9532 2.0807 0.6883 24.7882 0.7135 1.7781 1.3150 0.2762 1.3901 0.2753 5.9512 9.4139 2.2725 4.8703 7.3397 0.5108 7.1632 1.2826 2.8552 8.2989 7.9036 6.1932 5.0406 2.8670 5.4571 3.7171 4.8130 4.1784 0.8048 5.4999 13.5802 8.3355 9.1720 1.4864 7.1192 2.0863 16.8593 1.1561 11.7013 2.4481 14.3320 14.2267 2.7797 1.0327 4.3407 1.9233 0.1808 5.8845 4.6691 7.2877 3.2859 23.1987 1.5092 20.7285 0.6569 13.7673 8.7663 0.5740 6.2112 10.1559 56.2614 16.9484 0.7402 16.4021 3.2495 11.6749 94.1023 83.3301 75.5060 85.9848 79.1224 135.9008 21.9241 21.9928 53.6837 49.0804 83.4695 55.2104 48.4383 143.2952 81.7315 128.9498 107.5338 43.0433 0.7419 0.7479 0.7496 0.7457 0.7390 0.7499 0.7494 0.7465 0.7047 0.7287 0.6307 0.7340 0.7487 0.6808 0.0326 0.3796 0.6871 0.7458 0.5616 0.1331 0.7465 0.7288 0.6148 0.6824 0.1843 0.6145 0.7498 0.6721 0.7371 0.5121 0.7454 0.5046 0.7352 0.2953 0.7313 0.3588 0.2650 0.7361 0.6835 0.2792 0.4489 0.2851 0.3059 0.6295 0.7055 0.7166 0.5485 0.7019 0.6845 0.2094 0.1755 0.7255 0.7499 0.6363 0.7489 0.4067 0.7492 0.7433 0.2066 0.4427 0.1060 0.0868 0.1054 0.7478 0.2920 0.5531 0.2036 0.4566 0.7080 0.7455 0.7444 0.6443 0.7488 0.0146 0.4205 0.7410 0.6873 0.1412 0.7448 0.2568 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12.00000 12.00000 12.00000 18.99840 12.00000 15.99491 15.99491 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 15086.0000 29096.3573 39238.3342 0.99996 -0.00812 -0.00233 0.00811 0.99996 -0.00208 0.00235 0.00207 1.00000 1 0.00574 0.00298 0.00221 0.11963 0.06203 0.04599 13.88 17.39 26.32 33.51 38.23 60.60 64.56 69.21 84.48 103.51 125.03 126.45 140.41 187.68 205.04 214.49 233.58 246.26 270.11 286.13 303.46 306.64 315.48 336.22 353.19 413.59 470.66 476.22 499.57 522.74 533.77 546.65 580.07 619.08 650.82 674.11 677.00 695.71 711.83 726.19 758.61 769.69 793.82 822.12 889.63 910.46 959.80 1004.62 1028.81 1050.45 1074.80 1110.35 1114.90 1140.53 1183.96 1191.72 1228.84 1248.91 1265.18 1293.02 1322.95 1328.31 1344.28 1377.45 1394.16 1407.19 1460.41 1477.18 1492.65 1523.60 1553.90 1581.02 1602.72 1618.37 1620.39 1629.03 1632.00 1657.80 1682.97 1697.90 1701.77 1718.79 1745.75 1766.39 1785.66 1808.70 1823.57 1842.99 1858.02 1868.57 1869.64 1874.13 1893.75 1913.94 1919.51 1934.55 1962.42 1977.79 1991.66 1999.45 2014.62 2063.52 2079.89 2089.00 2136.11 2159.94 2180.93 2215.97 2235.82 2265.69 2284.43 2297.64 2308.24 2337.03 2344.80 2354.44 2365.08 2367.89 2376.51 2409.23 2442.38 2532.98 2580.95 2583.32 2622.82 2768.61 2786.48 2882.50 4507.44 4537.92 4609.74 4624.95 4655.93 4662.63 4668.23 4672.40 4728.59 4750.53 4779.40 4802.02 4811.50 4858.98 4876.33 4878.49 4888.44 4901.94 4982.84 0.408117 0.436642 0.437587 0.341395 -2365.775204 -2365.746679 -2365.745735 -2365.841926 3.226262D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE COC(=O)CCC1=NO[C@@](C1)([C@@H](c2ccc(c(c2)Cl)Cl)OCc3ccc(cc3)F)C(=O)[O-] C34387999 RHF 6-31G(d) (6D,10F) C1 482.057346 |X|Y|Z| 118.987756 80.931598 38.537619 71.862406 20 6 7 8 17 1 2 |36.858105| |13.492771|73.516695| |8.150110|25.456914|36.858105| |7.264347|15.314275|16.006655|73.516695| |5.201008|14.453876|12.648159|14.059727|36.858105| |3.919479|9.168959|7.546020|11.939405|12.500921|36.858105| |3.094289|6.956069|4.926400|7.830162|7.539807|12.696266|36.858105| |2.974791|6.745556|4.440762|6.757773|6.821111|7.892331|15.200109|53.358707| |2.451839|5.306868|3.371964|5.357668|4.582114|5.300786|8.843868|18.943725|73.516695| |2.251353|4.745825|3.074958|5.104676|3.966524|5.012245|8.157865|11.196504|23.574093|36.858105| |2.540622|5.399579|3.685821|6.261125|4.817435|7.188658|12.701677|11.228922|14.502256|12.394709|36.858105| |2.069192|4.283603|2.734559|4.601262|3.387366|4.104083|5.778111|8.012789|14.296047|12.357972|7.539562|36.858105| |2.232662|4.657546|3.001144|5.032666|3.750444|4.557086|6.293463|8.581356|13.192566|8.988170|7.286467|17.447974|0.500000| |1.878818|3.851467|2.379976|3.966223|2.889474|3.259413|4.282213|6.483338|11.744463|7.333642|4.869274|12.494974|0.251294|36.858105| |1.931820|3.975896|2.412604|3.959040|2.930729|3.152701|4.004472|6.396972|10.761265|5.552182|4.106516|7.575746|0.206807|13.734359|36.858105| 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|1.409428|2.784785|1.627939|2.718904|1.853237|1.915950|2.217155|3.347814|5.092052|2.757408|2.283040|3.145831|0.082651|4.202544|4.780038|7.076727|10.925195|6.940557|4.730903|47.539965|448.794386| |1.901090|3.853100|2.466260|4.270041|2.932299|3.598733|4.654314|5.947938|9.446532|8.046436|6.522644|13.625241|0.260836|7.813873|5.243442|3.986466|3.790571|4.494593|6.572110|28.671776|22.720926|73.516695| |1.787491|3.568569|2.263229|3.964887|2.612070|3.117377|3.752305|4.821458|7.173986|5.217327|4.727351|7.987752|0.206777|6.242671|4.728803|3.779736|3.623608|4.189196|5.584141|27.488858|22.301609|24.423302|36.858105| |1.616983|3.176400|2.002642|3.561123|2.252312|2.664276|3.080373|3.914253|5.703200|4.059441|3.858513|5.194023|0.132216|4.436518|3.528368|3.026591|3.037856|3.564600|4.457724|25.656603|19.673406|14.369378|12.583277|36.858105| |1.522182|2.951402|1.847568|3.316796|2.032867|2.360694|2.626728|3.344351|4.723665|3.189228|3.133378|3.911409|0.105638|3.504859|2.980105|2.642496|2.650244|3.000895|3.512310|22.253270|17.836178|9.299276|7.569411|13.719353|36.858105| |1.396000|2.679584|1.666125|3.008330|1.808226|2.077273|2.271798|2.897785|4.062669|2.698294|2.675529|3.135166|0.083840|2.875100|2.487558|2.263091|2.306685|2.606835|2.958778|20.208564|15.985796|7.111478|5.013481|7.882429|13.755009|36.858105| |1.355734|2.603002|1.616862|2.915605|1.758288|2.023572|2.226288|2.840936|4.020519|2.696536|2.656945|3.031584|0.078737|2.784968|2.374733|2.170597|2.244522|2.582688|2.940533|20.574384|15.602260|6.903946|4.458843|6.905296|8.032115|13.832520|36.858105| |1.418351|2.746759|1.713317|3.070039|1.888911|2.197984|2.473315|3.153818|4.554805|3.148317|3.044081|3.502599|0.087575|3.171017|2.612915|2.358734|2.455667|2.903493|3.413039|23.096600|16.732952|8.309023|5.010123|7.904193|6.890508|7.909711|13.842344|36.858105| |1.550890|3.040857|1.911738|3.398684|2.148351|2.540437|2.949796|3.752697|5.544757|4.010990|3.769669|4.696838|0.113301|4.080617|3.201221|2.797378|2.882094|3.477440|4.348385|26.272024|18.887419|12.564576|7.539118|13.699221|7.957336|6.852100|8.000001|13.737327|36.858105| |1.252543|2.384745|1.471062|2.661369|1.581642|1.797943|1.947915|2.496365|3.497970|2.294900|2.277187|2.510345|0.065750|2.344540|2.043526|1.898832|1.971262|2.238335|2.481041|18.237413|14.027213|5.457154|3.396014|4.651008|5.306109|8.154518|14.246865|8.139590|5.291175|97.533100| |2.000793|4.129019|2.616480|4.397093|3.224549|3.883309|5.418158|7.469217|13.801669|12.093164|7.447096|7.163678|0.149332|5.785082|4.396794|3.567494|3.450424|4.014427|5.340136|26.862504|21.446683|11.242751|4.337538|3.757572|2.956425|2.600838|2.708444|3.270132|4.065617|5.256962|36.858105| |2.082764|4.306980|2.729458|4.575383|3.357335|4.012042|5.387174|7.287996|11.870627|8.142902|6.781759|5.124126|0.118822|4.312544|3.583783|3.018434|2.908715|3.260667|4.019561|22.710995|18.878806|8.270750|3.476371|3.124393|2.557003|2.303396|2.411239|2.859861|3.385959|4.787987|15.550466|73.516695| |1.782163|3.617182|2.258893|3.833870|2.702023|3.164793|4.136893|5.744987|10.150483|7.960336|5.405784|6.703007|0.135688|6.127786|4.402563|3.699378|3.784614|4.730917|6.573506|32.489514|23.240063|11.750271|4.603344|4.127686|3.174522|2.807856|2.979699|3.708082|4.686998|5.735257|15.495246|15.183923|73.516695| |17.621113|16.438890|7.198938|12.863174|4.726348|3.749066|2.963779|3.835117|4.168815|2.182131|2.470084|2.042183|0.061779|1.850494|1.904825|1.719186|1.544795|1.514479|1.637633|10.744891|11.151526|3.360884|1.799923|1.629497|1.546545|1.416887|1.366773|1.419939|1.550261|2.840980|1.925028|3.519133|3.071428|0.500000| |17.623402|16.441896|7.206255|12.872633|4.726916|3.769550|2.969356|3.821027|4.160600|2.180874|2.484259|1.985761|0.058854|1.794628|1.821858|1.646703|1.495298|1.479255|1.603410|10.576545|10.796830|3.280198|1.728894|1.580380|1.487875|1.373421|1.341505|1.405326|1.528191|2.799538|1.968077|3.682228|3.114437|0.300577|0.500000| |17.647253|16.941232|5.939771|9.227915|4.391374|3.355440|2.775184|3.732361|4.084491|2.090016|2.303516|1.931795|0.057583|1.783147|1.849923|1.690205|1.521751|1.483096|1.588641|10.555103|11.079939|3.145627|1.667895|1.511315|1.425301|1.310902|1.274569|1.332154|1.452405|2.657689|1.875305|3.466643|2.990324|0.298686|0.298708|0.500000| |4.851068|13.075414|9.033306|11.028202|17.567309|8.800259|6.862915|9.565005|8.392936|3.933297|4.497055|3.504307|0.110944|3.053114|3.205979|2.704688|2.312200|2.251557|2.519107|15.128293|15.819803|5.262845|2.672941|2.265254|2.051328|1.809901|1.743881|1.863775|2.129876|3.519039|3.122653|5.604297|4.726574|0.126758|0.116651|0.118738|0.500000| |4.882052|13.275151|9.010807|10.894759|17.579563|8.806717|6.825719|9.349081|8.317875|3.900023|4.522234|3.227622|0.095966|2.818462|2.859160|2.454800|2.160290|2.141384|2.397118|14.666009|14.896172|4.939695|2.444033|2.127081|1.910616|1.713227|1.683114|1.820337|2.061300|3.423138|3.294610|6.289715|4.862404|0.117263|0.126667|0.119957|0.306831|0.500000| |3.806000|8.504101|6.872022|12.007115|8.853340|17.539677|9.011933|8.296054|8.115242|4.538931|6.611363|3.649895|0.107658|2.929445|2.778157|2.332722|2.103279|2.165364|2.509265|14.996016|14.285628|5.940481|2.888697|2.551387|2.267570|2.027913|2.001478|2.182373|2.487531|4.033201|3.788569|7.267820|5.482448|0.099784|0.106618|0.089992|0.173070|0.210709|0.500000| 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|2.461106|5.130832|3.518748|6.182106|4.366482|6.456232|8.824058|8.412188|10.748687|8.639609|17.558959|7.435648|0.216781|4.672571|3.934571|3.067994|2.777212|3.002350|3.797561|20.031066|17.786304|13.109967|5.576891|4.471029|3.615341|3.013915|2.934244|3.323558|4.181897|5.568431|5.793635|9.106601|8.426951|0.067769|0.066754|0.061680|0.115453|0.109266|0.164252|0.187026|0.300330|0.500000| |2.135933|4.456721|2.709944|4.387984|3.351862|3.549273|4.503303|7.424592|11.586838|5.514111|4.323787|7.060391|0.226300|8.923194|17.729356|8.971020|5.668742|4.976851|5.664604|27.458391|31.759537|8.588305|4.403343|3.284564|2.828341|2.362745|2.236509|2.431273|2.947021|4.354352|4.109968|6.169271|6.930714|0.058623|0.055333|0.056676|0.105218|0.089477|0.084332|0.096475|0.098175|0.115192|0.500000| 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|1.899411|3.790916|2.427083|4.286999|2.782700|3.350385|3.918233|4.909519|6.928508|4.836957|4.771755|6.949555|0.214086|5.283856|4.396119|3.505684|3.242911|3.555362|4.477726|23.477786|20.475413|16.571573|17.459908|8.867918|6.999823|4.682348|3.999900|4.241312|5.733245|7.055059|3.847544|5.701085|6.876579|0.053634|0.050805|0.048916|0.079602|0.070787|0.084981|0.101427|0.111412|0.165893|0.120970|0.085662|0.124428|0.500000| |1.707208|3.401302|2.123507|3.683266|2.445639|2.824601|3.380657|4.533270|6.842980|4.662502|4.019512|7.281434|0.190912|7.034846|5.418029|4.411113|4.277860|4.962417|6.498928|31.356933|25.649118|16.561190|17.516722|8.901428|6.558462|4.556909|4.022625|4.387064|6.075079|7.089063|3.949233|5.651810|7.630618|0.047740|0.045617|0.044627|0.070636|0.064064|0.072155|0.081676|0.096432|0.124439|0.133808|0.102351|0.175570|0.302001|0.500000| 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