Version2.4 2021-04-30T02:53:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ncc1Cl)NC(=O)c2cc(c(cc2Cl)Cl)F C26860620 RHF 6-31G(d) (6D,7F) c1cc(ncc1Cl)NC(=O)c2cc(c(cc2Cl)Cl)F C01[X(C12H6Cl3F1N2O1)] 69 C1 309 Clc1ccc(nc1)NC(=O)c1cc(F)c(cc1Cl)Cl Clc1ccc(nc1)NC(=O)c1cc(F)c(cc1Cl)Cl Fc1cc(c(Cl)cc1Cl)C(=O)Nc2ccc(Cl)cn2 InChIKey=LPIKFAZNRSUDGU-UHFFFAOYSA-N InChI=1S/C12H6Cl3FN2O/c13-6-1-2-11(17-5-6)18-12(19)7-3-10(16)9(15)4-8(7)14/h1-5H,(H,17,18,19) InChI=1/C12H6Cl3FN2O/c13-6-1-2-11(17-5-6)18-12(19)7-3-10(16)9(15)4-8(7)14/h1-5H,(H,17,18,19)/f/h18H c1cc(ncc1Cl)NC(=O)c2cc(c(cc2Cl)Cl)F C01[X(C12H6Cl3F1N2O1)] 69 C01 309 Clc1ccc(nc1)NC(=O)c1cc(F)c(cc1Cl)Cl Cl[C]1[CH][CH][C]([N][CH]1)NC(=O)[C]1[CH][C]([C]([CH][C]1Cl)Cl)F F[C]1[CH][C]([C](Cl)[CH][C]1Cl)C(=O)N[C]2[CH][CH][C](Cl)[CH][N]2 InChIKey=LPIKFAZNRSUDGU-UHFFFAOYSA-N InChI=1S/C12H6Cl3FN2O/c13-6-1-2-11(17-5-6)18-12(19)7-3-10(16)9(15)4-8(7)14/h1-5H,(H,17,18,19) InChI=1/C12H6Cl3FN2O/c13-6-1-2-11(17-5-6)18-12(19)7-3-10(16)9(15)4-8(7)14/h1-5H,(H,17,18,19)/f/h18H 1650.6234906953 -2119.5548261 1-A 10123.4340 80 229 309 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.86034 -104.85310 -104.84043 -26.34188 -20.55174 -15.61628 -15.58460 -11.38293 -11.36451 -11.34192 -11.33823 -11.33635 -11.31319 -11.29663 -11.29619 -11.28977 -11.28288 -11.27795 -11.26438 -10.59373 -10.58620 -10.57365 -8.06308 -8.05978 -8.05966 -8.05568 -8.05210 -8.05208 -8.04308 -8.03970 -8.03962 -1.66276 -1.42432 -1.31955 -1.25282 -1.23923 -1.18570 -1.17314 -1.13893 -1.09931 -1.05836 -1.03910 -1.01949 -0.91742 -0.89927 -0.88108 -0.86002 -0.82395 -0.78927 -0.76274 -0.74760 -0.72380 -0.70823 -0.69829 -0.68069 -0.66853 -0.65710 -0.64371 -0.63810 -0.61868 -0.61522 -0.59773 -0.58629 -0.57612 -0.56577 -0.56283 -0.55818 -0.52891 -0.50450 -0.49088 -0.48150 -0.47722 -0.47622 -0.45636 -0.44041 -0.42620 -0.40137 -0.37537 -0.36053 -0.34142 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.07746 0.10159 0.10425 0.11523 0.15386 0.18934 0.20571 0.21138 0.23540 0.26385 0.28129 0.28847 0.29882 0.30816 0.32319 0.34112 0.34296 0.38267 0.39629 0.41635 0.43004 0.44076 0.44714 0.46341 0.47734 0.48850 0.50878 0.51789 0.55447 0.55888 0.57643 0.58309 0.58746 0.59145 0.60965 0.61279 0.61560 0.62212 0.62495 0.63344 0.65116 0.66927 0.68303 0.69976 0.70219 0.71422 0.72831 0.73343 0.75156 0.76147 0.77310 0.78288 0.79237 0.79638 0.80180 0.81067 0.82329 0.83635 0.85236 0.85629 0.86321 0.87666 0.88235 0.89817 0.91338 0.91646 0.93277 0.94825 0.96511 0.98391 0.98612 1.00103 1.00684 1.02658 1.04384 1.05942 1.06890 1.07313 1.08093 1.08585 1.09402 1.09725 1.10716 1.11064 1.11910 1.12815 1.13074 1.13365 1.13989 1.15570 1.16360 1.17681 1.18186 1.18767 1.19681 1.22463 1.22518 1.24145 1.24799 1.26025 1.27172 1.30307 1.31499 1.32523 1.34415 1.37180 1.38345 1.39103 1.40197 1.41451 1.42307 1.43168 1.44972 1.46815 1.47211 1.50111 1.53208 1.55731 1.56843 1.59182 1.60692 1.61345 1.64216 1.65338 1.66362 1.67112 1.68752 1.68964 1.70073 1.72816 1.75968 1.77047 1.78108 1.78580 1.79539 1.80980 1.81638 1.83919 1.93587 1.94912 1.95024 2.00063 2.01978 2.03893 2.05898 2.07424 2.09060 2.10595 2.11986 2.13740 2.16665 2.17381 2.20060 2.21220 2.22534 2.24087 2.26016 2.26450 2.29804 2.30633 2.33204 2.36044 2.38552 2.39596 2.40537 2.42850 2.43813 2.46755 2.47404 2.49264 2.50451 2.53232 2.54512 2.56920 2.57861 2.60476 2.61730 2.64018 2.66559 2.68845 2.70825 2.71825 2.79891 2.85409 2.86292 2.87928 2.89091 2.91384 2.93196 2.96940 2.99433 2.99818 3.03909 3.06649 3.06870 3.07870 3.09714 3.11775 3.13246 3.15928 3.22557 3.25087 3.35868 3.40474 3.43876 3.47395 3.55799 3.61182 3.75218 3.80913 4.40917 4.44281 4.45181 4.45661 4.49623 4.50919 4.56690 4.63187 4.65094 4.66229 4.69147 4.71148 4.76121 4.80036 4.81658 4.93920 5.05010 5.10054 5.88849

11.39821 -0.1643 3.7876 -2.2966 4.4326 |XX|YY|ZZ|XY|XZ|YZ| -135.2629 -124.3948 -133.2886 -1.9342 1.8269 0.7795

|XX|YY|ZZ|XY|XZ|YZ| -4.2808 6.5873 -2.3065 -1.9342 1.8269 0.7795

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 27.4312 -2.6704 -4.2330 -14.8091 40.2718 4.8167 14.0988 0.0873 -4.6477 -2.0989

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128.1253 55.0729 0.7363 0.7415 0.5437 0.5955 0.6769 0.6654 0.2035 0.1948 0.5550 0.6415 0.6187 0.5852 0.3823 0.4467 0.4698 0.2299 0.5440 0.4957 0.3788 0.3670 0.4533 0.3590 0.6231 0.4371 0.5524 0.7187 0.6832 0.1419 0.0991 0.1173 0.2109 0.2116 0.6862 0.2710 0.2014 0.0646 0.2764 0.2049 0.7038 0.6637 0.7499 0.3085 0.5181 0.5312 0.1105 0.1228 0.4574 0.2493 0.3477 0.5440 0.1460 0.2202 0.4672 0.1711 0.2075 0.4435 0.2924 0.3955 0.3689 0.2181 0.4601 0.4933 0.1269 0.6735 0.3135 0.1627 0.7386 0.2574 0.1593 0.8482 0.8516 0.7044 0.7465 0.8073 0.7991 0.3382 0.3261 0.7138 0.7816 0.7644 0.7383 0.5532 0.6175 0.6392 0.3739 0.7047 0.6628 0.5495 0.5369 0.6238 0.5284 0.7678 0.6083 0.7116 0.8363 0.8118 0.2486 0.1804 0.2100 0.3483 0.3493 0.8139 0.4264 0.3353 0.1213 0.4331 0.3401 0.8261 0.7979 0.8571 0.4715 0.6825 0.6938 0.1989 0.2187 0.6277 0.3991 0.5160 0.7047 0.2547 0.3609 0.6369 0.2922 0.3437 0.6145 0.4525 0.5668 0.5389 0.3581 0.6302 0.6607 0.2253 0.8049 0.4773 0.2799 0.8496 0.4094 0.2748

298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 7 6 6 17 7 6 8 6 6 6 6 6 6 17 17 9 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 34.96885 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

2098.8912 17818.0979 19500.0194 1.00000 0.00050 0.00095 -0.00049 0.99997 -0.00790 -0.00095 0.00790 0.99997 1 0.04127 0.00486 0.00444 0.85985 0.10129 0.09255 21.94 32.98 62.37 78.75 117.60 196.71 220.37 255.83 272.63 306.87 368.35 413.89 427.42 509.34 528.93 587.01 606.97 636.02 679.38 686.75 695.22 740.52 822.87 838.15 866.57 999.74 1004.12 1023.05 1101.03 1135.97 1153.24 1189.36 1251.29 1303.46 1344.82 1442.15 1447.52 1482.86 1538.65 1553.13 1588.99 1610.64 1706.71 1731.04 1738.85 1775.95 1817.47 1829.45 1950.35 1980.36 2001.08 2019.17 2083.24 2197.07 2219.55 2385.01 2385.97 2437.94 2532.60 2579.75 2591.18 2605.63 2862.19 4876.65 4890.76 4903.54 4922.75 4924.58 5604.81 0.172112 0.187725 0.188669 0.124969 -2119.382714 -2119.367101 -2119.366157 -2119.429857 2.136508D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(ncc1Cl)NC(=O)c2cc(c(cc2Cl)Cl)F C26860620 RHF 6-31G(d) (6D,10F) C1 317.952974 |X|Y|Z| 14.295345 32.543860 94.127392

35.247359 14 6 7 12 2

|36.858105| |13.808807|36.858105| |8.010160|13.709980|36.858105| |6.893473|8.019931|14.517694|53.358707| |8.004221|7.048125|8.420238|19.673424|36.858105| |13.783350|8.036117|7.069594|10.942207|13.785610|36.858105| |7.007340|4.779526|4.300211|6.560633|7.030677|10.969845|448.794386| |5.199161|7.899704|13.519535|11.120632|5.378158|4.642656|26.194623|53.358707| |4.008785|5.334223|7.747896|8.745051|4.493766|3.794632|22.772297|19.019689|36.858105| |3.819745|4.743497|6.680090|8.799707|4.651076|3.798962|23.177032|11.461244|16.001871|73.516695| |3.145243|3.993053|5.033071|5.924307|3.353785|2.957321|18.744283|10.646600|12.573478|14.430827|36.858105| |2.676823|3.224133|4.004846|5.137978|3.000635|2.608086|17.043906|7.383593|7.774453|11.889307|13.707838|36.858105| |2.278642|2.682348|3.163981|4.065889|2.478549|2.210739|14.847683|5.511684|5.095129|8.093381|7.933851|13.870608|36.858105| |2.186425|2.582436|2.936410|3.662991|2.269198|2.077649|14.039050|5.094217|4.428265|6.833912|6.822888|7.947379|13.781665|36.858105| |2.414902|2.923025|3.268874|3.908917|2.405714|2.236966|14.916549|5.854764|4.947790|7.227683|7.889057|6.903093|7.997540|13.803885|36.858105| |2.914033|3.683968|4.243487|4.848203|2.881582|2.658087|17.181189|8.339304|7.333699|9.589860|13.718101|7.992455|6.936455|7.955441|13.757979|36.858105| |3.241091|4.209270|4.405032|4.739296|2.898822|2.805358|18.048933|8.094316|5.880589|8.057537|6.925196|4.739240|4.241645|4.796905|7.128092|10.903214|448.794386| |1.833178|2.106135|2.326343|2.954348|1.887297|1.752250|12.140848|3.820399|3.160258|5.097200|4.215383|4.778849|7.045018|11.029976|7.050376|4.775514|28.547373|448.794386| |2.028911|2.326080|2.714860|3.606335|2.250434|2.003123|13.725403|4.486388|3.994499|6.746191|5.296922|8.202917|14.453303|8.151361|5.311703|4.687085|26.326124|52.130333|97.533100| |17.744636|8.898733|5.663062|6.757602|5.667772|8.904074|53.135310|5.702753|3.362869|5.699523|2.759484|2.370331|2.061162|2.006639|2.222060|2.631549|24.024814|13.721356|4.153449|0.500000| |8.900579|17.741135|8.877687|7.771687|5.045527|5.676862|31.486270|9.825520|5.027119|7.668349|4.011052|3.164869|2.684253|2.657251|3.094315|3.923836|39.279232|17.420473|5.178510|0.212883|0.500000| |5.669194|5.044218|5.916800|12.701232|17.735845|8.912443|53.485419|5.929497|3.898836|7.415191|3.019983|2.804920|2.343009|2.123860|2.208422|2.587864|20.429376|14.363619|4.884255|0.124189|0.109131|0.500000| |4.800933|7.225092|9.273195|8.291912|4.483367|4.118120|24.102464|26.094846|9.389862|10.870559|7.500921|5.124026|4.040138|3.918113|4.706537|6.812661|57.427245|23.576127|7.301660|0.112276|0.209335|0.103056|0.500000| |2.678055|3.158855|4.010177|5.452586|3.174892|2.684489|17.603121|6.982173|7.316149|12.891428|8.909009|17.763125|9.001822|5.666811|4.971647|5.667663|31.303973|31.727284|16.796562|0.065322|0.083697|0.084157|0.127827|0.500000| |2.262891|2.706317|2.922112|3.485540|2.191690|2.077109|14.029708|5.029900|4.029925|6.044232|5.630454|4.972234|5.678271|8.956525|17.773985|8.923490|54.986504|53.794148|9.613775|0.058759|0.080996|0.055922|0.114040|0.107922|0.500000| 2117.880544 -8318.624770 2609.391050 -178.825265 -3770.178441 1650.623609 -2119.554832 2.000791 3D02000000000001 433A3D60582881AC 42C4FDE6ACED348A 41126D3FFFFFFFFF 3BE1B578C0000000 42304F3F9C420000