Version2.4 2021-04-30T23:58:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cn[nH]c1[C@@H](c2cc3c(cc2F)NC(=O)CC3)Br C62779506 RHF 6-31G(d) (6D,7F) c1cn[nH]c1[C@@H](c2cc3c(cc2F)NC(=O)CC3)Br C01[X(C13H11Br1F1N3O1)] 84 C1 322 O=C1CCc2c(N1)cc(c(c2)[C@H](c1ccn[nH]1)Br)F O=C1CCc2c(N1)cc(c(c2)[C@H](c1ccn[nH]1)Br)F Fc1cc2NC(=O)CCc2cc1[C@@H](Br)c3[nH]ncc3 InChIKey=MKDHKUOMQPXYOC-CYBMUJFWSA-N InChI=1S/C13H11BrFN3O/c14-13(10-3-4-16-18-10)8-5-7-1-2-12(19)17-11(7)6-9(8)15/h3-6,13H,1-2H2,(H,16,18)(H,17,19)/t13-/m1/s1 InChI=1/C13H11BrFN3O/c14-13(10-3-4-16-18-10)8-5-7-1-2-12(19)17-11(7)6-9(8)15/h3-6,13H,1-2H2,(H,16,18)(H,17,19)/t13-/m1/s1/f/h17-18H c1cn[nH]c1[C@@H](c2cc3c(cc2F)NC(=O)CC3)Br C01[X(C13H11Br1F1N3O1)] 84 C01 322 O=C1CCc2c(N1)cc(c(c2)[C@H](c1ccn[nH]1)Br)F O=C1CC[C]2[C]([CH][C]([C]([CH]2)[C@H]([C]2[CH][CH][N][NH]2)Br)F)N1 F[C]1[CH][C]2NC(=O)CC[C]2[CH][C]1[C@@H](Br)[C]3[CH][CH][N]N3 InChIKey=MKDHKUOMQPXYOC-CYBMUJFWSA-N InChI=1S/C13H11BrFN3O/c14-13(10-3-4-16-18-10)8-5-7-1-2-12(19)17-11(7)6-9(8)15/h3-6,13H,1-2H2,(H,16,18)(H,17,19)/t13-/m1/s1 InChI=1/C13H11BrFN3O/c14-13(10-3-4-16-18-10)8-5-7-1-2-12(19)17-11(7)6-9(8)15/h3-6,13H,1-2H2,(H,16,18)(H,17,19)/t13-/m1/s1/f/h17-18H 1786.7313845026 -3406.2358635 1-A 7006.4784 81 241 322 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.06583 -64.47735 -58.61619 -58.61446 -58.61437 -26.33509 -20.54416 -15.64751 -15.61685 -15.59266 -11.36734 -11.35105 -11.33355 -11.31700 -11.29417 -11.26850 -11.26700 -11.25988 -11.25699 -11.25694 -11.25623 -11.25224 -11.22864 -9.72489 -7.47356 -7.46533 -7.46508 -3.21222 -3.20850 -3.20821 -3.19860 -3.19859 -1.65335 -1.41449 -1.39949 -1.28601 -1.19098 -1.14143 -1.10787 -1.09467 -1.05778 -1.03494 -1.01871 -0.93120 -0.91645 -0.88251 -0.86307 -0.82463 -0.81805 -0.79724 -0.77173 -0.73952 -0.71610 -0.71196 -0.69238 -0.68335 -0.66882 -0.65320 -0.64046 -0.62402 -0.61987 -0.61401 -0.60945 -0.59659 -0.59620 -0.58476 -0.56903 -0.56477 -0.53534 -0.52717 -0.51372 -0.49660 -0.46066 -0.44868 -0.43281 -0.41736 -0.41205 -0.37203 -0.36148 -0.35082 -0.31979 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08796 0.11913 0.15299 0.17963 0.19510 0.22048 0.22491 0.23761 0.24439 0.24913 0.27083 0.27990 0.28613 0.29031 0.31014 0.32248 0.32664 0.34465 0.36018 0.37594 0.37910 0.38748 0.41297 0.41770 0.43054 0.43934 0.44351 0.45451 0.47341 0.48121 0.50768 0.54326 0.55083 0.56584 0.57670 0.60932 0.62110 0.62288 0.63597 0.65967 0.67122 0.67851 0.68274 0.68882 0.70730 0.70895 0.71473 0.72529 0.73469 0.74361 0.75602 0.76670 0.77686 0.78613 0.80030 0.81093 0.81393 0.83043 0.83733 0.85247 0.85444 0.86997 0.87574 0.88832 0.90281 0.91398 0.92218 0.93384 0.94299 0.94987 0.95723 0.97076 0.99089 1.00547 1.01381 1.02201 1.03675 1.04231 1.05953 1.06307 1.07224 1.08211 1.09069 1.09953 1.10238 1.10691 1.10877 1.12472 1.13036 1.13890 1.15103 1.15811 1.17002 1.17420 1.18105 1.20127 1.20761 1.21286 1.22160 1.24003 1.27093 1.30138 1.33017 1.34706 1.36220 1.37873 1.38081 1.40291 1.41925 1.43699 1.44745 1.45933 1.48565 1.49045 1.52198 1.54705 1.56190 1.56976 1.59384 1.61577 1.61753 1.63437 1.64670 1.67353 1.68854 1.69720 1.69918 1.70962 1.72066 1.74134 1.77096 1.78337 1.81341 1.82718 1.83722 1.85979 1.88784 1.91037 1.93335 1.95976 2.00063 2.01847 2.03029 2.04933 2.05472 2.06491 2.08177 2.09330 2.10295 2.10471 2.11387 2.12533 2.14414 2.16453 2.16761 2.18643 2.20408 2.21297 2.23441 2.26113 2.26808 2.27477 2.29280 2.31266 2.33042 2.34199 2.37831 2.40061 2.41853 2.44541 2.45847 2.46456 2.48648 2.50916 2.51579 2.52709 2.53599 2.55657 2.58746 2.59112 2.60321 2.62087 2.63839 2.65240 2.66566 2.68896 2.69389 2.71046 2.74600 2.75723 2.76922 2.78944 2.83557 2.84605 2.87561 2.90833 2.94044 2.95914 2.97385 2.97771 2.99029 3.02114 3.02565 3.03813 3.07216 3.10740 3.12097 3.16004 3.17453 3.18788 3.28023 3.31043 3.36966 3.38307 3.41712 3.47417 3.49552 3.51113 3.52232 3.67143 3.84540 4.22508 4.44650 4.48234 4.49557 4.51071 4.53308 4.54920 4.57879 4.67060 4.69337 4.74808 4.76265 4.82730 4.90327 4.97711 5.04292 5.18190 6.02014 9.31770 75.20669 11.09535 0.0970 -0.2631 -1.2161 1.2480 |XX|YY|ZZ|XY|XZ|YZ| -154.2957 -123.7602 -114.2349 0.3134 -2.2706 -0.7055 |XX|YY|ZZ|XY|XZ|YZ| -23.5321 7.0034 16.5287 0.3134 -2.2706 -0.7055 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 247.9825 66.0507 28.6401 -23.0162 52.9443 -21.7810 25.7246 13.8215 -5.0971 27.9795 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1 1 12.00000 12.00000 14.00307 14.00307 1.00783 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 14.00307 12.00000 15.99491 12.00000 12.00000 78.91834 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3667.7095 10401.0127 12165.9282 0.99967 -0.01924 -0.01696 0.01871 0.99933 -0.03133 0.01755 0.03100 0.99937 1 0.02362 0.00833 0.00712 0.49206 0.17352 0.14834 27.96 58.48 76.92 98.90 140.37 171.70 185.83 254.43 316.01 349.02 391.62 429.18 455.67 468.50 577.10 654.28 682.46 731.60 759.30 776.54 857.86 883.85 907.74 949.86 1006.28 1027.12 1065.43 1091.83 1117.24 1162.49 1164.47 1226.62 1233.98 1264.88 1308.43 1375.29 1398.55 1458.41 1460.07 1472.79 1499.75 1537.71 1620.27 1637.18 1658.97 1736.75 1782.52 1786.62 1865.81 1871.45 1886.56 1891.00 1933.58 1944.73 2013.54 2042.64 2063.88 2078.64 2093.78 2139.16 2169.53 2192.97 2229.60 2287.81 2320.15 2352.43 2382.94 2395.23 2434.11 2550.88 2585.38 2634.51 2877.02 4598.53 4625.54 4698.97 4755.04 4835.82 4875.42 4882.24 4942.16 4967.60 5543.67 5632.67 0.243676 0.258692 0.259636 0.198216 -3405.992187 -3405.977171 -3405.976227 -3406.037647 2.060037D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cn[nH]c1[C@@H](c2cc3c(cc2F)NC(=O)CC3)Br C62779506 RHF 6-31G(d) (6D,10F) C1 323.006951 |X|Y|Z| 24.190117 38.542014 70.259646 40.311236 16 6 7 13 3 |36.858105| |13.485688|36.858105| |8.485034|14.641048|53.358707| |8.791765|9.121687|19.495932|53.358707| |6.084441|6.299042|12.856076|26.085773|0.500000| |13.954726|8.695131|11.642102|19.315615|0.252644|36.858105| |7.365669|5.193053|7.087778|10.311706|0.187224|12.714763|36.858105| |6.829263|4.689677|6.025465|7.837536|0.142392|9.033291|17.725453|0.500000| |5.539437|4.247802|5.794350|7.674326|0.146416|7.511632|12.659752|0.248710|36.858105| |5.053252|4.235986|5.956501|7.568423|0.146247|6.391499|7.456597|0.156785|13.691767|36.858105| |3.807213|3.339918|4.634922|5.453180|0.108087|4.389142|4.978286|0.116998|7.844370|13.795967|36.858105| |3.279343|2.834776|3.858501|4.483568|0.089347|3.699203|4.429709|0.111286|6.811833|7.973380|13.649054|36.858105| |3.390814|2.829566|3.800972|4.488932|0.089066|3.868465|5.031325|0.132941|7.851356|6.896550|7.889784|13.743785|36.858105| |4.200729|3.330738|4.456355|5.494529|0.107551|5.060229|7.632349|0.201766|13.780545|8.070079|6.925312|8.025313|13.853224|36.858105| |3.894770|3.076085|4.065694|4.929067|0.096759|4.560745|6.880090|0.219576|8.165074|5.325058|4.670419|5.326188|8.222814|14.343028|97.533100| |2.682270|2.392844|3.255844|3.659795|0.073503|2.928205|3.346069|0.086449|4.547273|5.205617|7.920000|13.677838|7.902784|5.213272|9.067527|53.358707| |2.433292|2.240049|3.088488|3.409285|0.069160|2.635136|2.892002|0.073939|3.733650|4.466802|6.584862|7.756627|5.171893|3.954668|7.173046|18.897822|36.858105| |2.120790|1.972480|2.710348|2.947761|0.059894|2.264103|2.458243|0.063921|3.045491|3.491680|4.666745|5.395650|4.114902|3.250401|6.174275|11.594038|15.953259|73.516695| |2.610354|2.455495|3.460606|3.820113|0.078259|2.862072|3.051415|0.075659|3.909580|5.087437|7.623044|6.740997|4.555221|3.812600|6.829197|10.653275|12.594000|14.150782|36.858105| |3.257313|3.039060|4.266720|4.749259|0.095077|3.586082|3.735712|0.090001|4.973555|7.483836|12.607472|7.645695|5.042786|4.471671|7.670822|9.304683|7.537766|9.398688|12.454710|36.858105| |4.582937|3.888023|5.839665|8.213548|0.186930|6.630900|9.549328|0.214545|6.643361|5.080015|3.888338|3.596445|4.027747|5.384320|12.114500|3.917967|2.566384|3.958640|2.722411|3.117996|2539.412838| |17.806557|8.509276|7.917970|8.080079|0.127565|8.703556|6.391993|0.186254|5.154262|4.568188|3.611198|3.231036|3.410437|4.193101|9.004774|3.628748|2.387781|3.726147|2.498969|3.077111|136.906699|0.500000| |8.507018|17.788993|12.591044|8.342873|0.132527|5.882384|4.060700|0.105904|3.491996|3.530722|2.923739|2.523560|2.502443|2.864458|6.022945|2.969051|2.064005|3.271124|2.249860|2.740633|108.872770|0.193273|0.500000| |5.595536|4.987893|7.372625|9.472923|0.179981|7.168506|6.883555|0.142290|8.937434|17.732693|9.000528|5.672043|4.965513|5.705831|9.620095|5.738469|3.884720|5.563825|4.655447|6.945904|167.051552|0.131758|0.112816|0.500000| |2.930016|2.478889|3.313706|3.834369|0.076479|3.258653|4.126325|0.114185|5.628018|4.966390|5.604072|8.834350|17.738217|8.981765|16.890485|9.698359|4.743003|7.120503|3.956036|4.099668|119.427903|0.083115|0.061873|0.107772|0.500000| |2.464528|2.193081|2.959734|3.302778|0.066262|2.659128|3.054224|0.081065|4.001616|4.279501|5.774570|9.197204|7.310276|4.801445|8.861618|26.003060|9.483038|14.020812|5.723459|5.051387|90.734843|0.068981|0.055960|0.098343|0.215751|0.500000| |2.522459|2.383102|3.423304|3.833468|0.080400|2.827088|3.054188|0.075108|3.862679|4.905820|6.773470|6.099982|4.393809|3.757690|6.802516|9.002849|9.058346|11.740476|17.514863|8.822876|97.059866|0.066338|0.060272|0.125660|0.106776|0.142110|0.500000| |2.376104|2.280649|3.210324|3.458424|0.070750|2.553691|2.652763|0.066506|3.255899|4.103408|5.522313|4.958163|3.652556|3.155215|5.849790|7.879999|9.036979|13.331745|17.619492|8.732313|81.402275|0.063340|0.058937|0.109379|0.090994|0.129435|0.302332|0.500000| |3.238839|3.036952|4.139319|4.453035|0.086920|3.406346|3.445989|0.085104|4.428699|6.205678|8.917565|6.438531|4.529399|4.044958|7.136007|8.345094|6.685870|8.973989|8.859459|17.507096|95.384546|0.086728|0.077541|0.165276|0.105340|0.132451|0.173654|0.215252|0.500000| 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