Version2.4 2021-04-27T10:08:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(nc1)N)Cn2cc(cn2)Br C52733728 RHF 6-31G(d) (6D,7F) c1cc(c(nc1)N)Cn2cc(cn2)Br C01[X(C9H9Br1N4)] 63 C1 243 Brc1cnn(c1)Cc1cccnc1N Brc1cnn(c1)Cc1cccnc1N Nc1ncccc1Cn2cc(Br)cn2 InChIKey=PEJTZGYANFAVME-UHFFFAOYSA-N InChI=1S/C9H9BrN4/c10-8-4-13-14(6-8)5-7-2-1-3-12-9(7)11/h1-4,6H,5H2,(H2,11,12) InChI=1/C9H9BrN4/c10-8-4-13-14(6-8)5-7-2-1-3-12-9(7)11/h1-4,6H,5H2,(H2,11,12)/f/h11H2 c1cc(c(nc1)N)Cn2cc(cn2)Br C01[X(C9H9Br1N4)] 63 C01 243 Brc1cnn(c1)Cc1cccnc1N Br[C]1[CH][N][N]([CH]1)C[C]1[CH][CH][CH][N][C]1N N[C]1[N][CH][CH][CH][C]1CN2[CH][C](Br)[CH][N]2 InChIKey=PEJTZGYANFAVME-UHFFFAOYSA-N InChI=1S/C9H9BrN4/c10-8-4-13-14(6-8)5-7-2-1-3-12-9(7)11/h1-4,6H,5H2,(H2,11,12) InChI=1/C9H9BrN4/c10-8-4-13-14(6-8)5-7-2-1-3-12-9(7)11/h1-4,6H,5H2,(H2,11,12)/f/h11H2 1109.5749257362 -3133.7134307 1-A 4932.0362 63 180 243 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.07269 -64.48415 -58.62378 -58.62182 -58.62173 -15.66275 -15.60409 -15.55776 -15.55110 -11.31555 -11.29517 -11.29147 -11.28202 -11.27301 -11.26955 -11.26126 -11.24220 -11.22559 -9.73249 -7.48201 -7.47294 -7.47268 -3.22109 -3.21668 -3.21645 -3.20587 -3.20587 -1.41528 -1.28978 -1.18915 -1.16148 -1.10824 -1.09557 -1.03299 -1.00078 -0.94498 -0.86142 -0.84515 -0.81457 -0.79694 -0.73865 -0.71545 -0.70479 -0.67807 -0.63979 -0.63743 -0.61966 -0.60032 -0.59142 -0.57740 -0.56897 -0.56221 -0.54604 -0.52629 -0.47915 -0.45790 -0.45539 -0.41543 -0.41306 -0.38475 -0.37380 -0.33738 -0.30712 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12134 0.15253 0.15991 0.18235 0.21577 0.22326 0.25798 0.26875 0.28667 0.29429 0.30166 0.31216 0.33095 0.33991 0.35175 0.35285 0.39064 0.41392 0.41973 0.43603 0.45011 0.46757 0.47629 0.51432 0.54107 0.55900 0.57128 0.59723 0.63257 0.64880 0.64997 0.66099 0.66430 0.67611 0.68728 0.70113 0.72546 0.72983 0.74929 0.75371 0.76321 0.79868 0.80410 0.80818 0.81416 0.82879 0.83415 0.84853 0.86428 0.87685 0.89726 0.91910 0.92701 0.95157 0.95643 0.96679 0.97078 0.99023 0.99465 0.99760 1.02910 1.03678 1.05380 1.07077 1.08446 1.09786 1.10033 1.12039 1.12989 1.13345 1.14955 1.16229 1.17738 1.18695 1.19539 1.21127 1.23765 1.24126 1.25284 1.26913 1.27751 1.33139 1.35707 1.36504 1.37655 1.40558 1.42609 1.44388 1.47021 1.50852 1.53100 1.57253 1.58685 1.60163 1.64074 1.64434 1.66328 1.69480 1.70408 1.72061 1.73060 1.76375 1.77664 1.78938 1.81684 1.82528 1.84995 1.86744 1.90114 1.95578 1.97831 2.07322 2.09739 2.12123 2.15024 2.19589 2.20245 2.21675 2.22324 2.25650 2.27178 2.30951 2.32830 2.35725 2.38434 2.42640 2.45642 2.47946 2.50113 2.50545 2.52759 2.53832 2.56950 2.57722 2.59435 2.61740 2.63715 2.64195 2.66951 2.68147 2.70564 2.71645 2.75898 2.81774 2.82597 2.89375 2.90738 2.94149 2.96900 2.98356 3.01427 3.04774 3.07096 3.08394 3.10286 3.11081 3.18092 3.20933 3.26275 3.30380 3.34808 3.43369 3.48117 3.56037 3.83168 4.25717 4.35044 4.42983 4.50931 4.51939 4.58232 4.65404 4.67027 4.70952 4.79834 4.84968 4.91864 5.11291 9.26645 74.40290

11.65890 0.0949 -1.7946 1.5770 2.3909 |XX|YY|ZZ|XY|XZ|YZ| -103.9546 -87.9191 -91.1700 -7.0582 1.3878 -5.2597

|XX|YY|ZZ|XY|XZ|YZ| -9.6067 6.4288 3.1779 -7.0582 1.3878 -5.2597

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -134.6971 -13.9448 -3.5167 -28.7022 -31.3515 -15.0638 -37.2650 -3.7055 -12.6307 3.6230

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12.6279 37.0751 46.5216 13.9214 19.7569 0.0388 9.9607 16.5184 6.8799 50.9773 3.7331 15.5474 19.4676 28.1470 30.1434 20.9800 96.7308 4.5992 50.5651 18.8974 47.9253 173.2767 1.5011 52.2994 15.5736 98.3254 75.9502 185.2573 23.6175 3.4710 15.6754 34.3249 21.4293 2.8313 0.4490 103.2913 108.0482 2.6707 6.0273 5.3223 2.1655 0.7433 0.6535 1.3499 2.0224 4.3788 5.6177 0.6994 0.5286 0.7951 1.0566 0.5329 3.5588 3.2575 0.5431 2.0259 5.2160 5.7193 14.3443 0.9396 1.3450 0.1205 1.3571 1.0615 3.4843 8.3478 2.8569 10.2457 0.9883 11.0474 5.9580 5.7385 6.6427 7.7049 2.7790 5.4430 9.8998 3.5758 5.9932 18.0219 15.2468 7.3590 16.2322 7.9191 4.0368 3.5339 13.0124 0.2866 13.9702 20.6186 17.0276 76.7416 45.8387 64.7245 107.8176 173.1838 80.6176 40.4708 131.6709 56.5350 0.7431 0.7194 0.7496 0.7331 0.4670 0.3776 0.7164 0.7362 0.1966 0.5378 0.4676 0.7438 0.6682 0.7295 0.5944 0.5641 0.6608 0.6075 0.6153 0.6102 0.1317 0.1733 0.4715 0.0627 0.7498 0.7330 0.7311 0.1289 0.1804 0.1612 0.2187 0.7294 0.1698 0.1310 0.7490 0.1390 0.6836 0.5764 0.2601 0.4593 0.3632 0.6130 0.1063 0.7219 0.6092 0.4589 0.7499 0.5241 0.7300 0.6932 0.4604 0.2631 0.7489 0.7321 0.0661 0.6047 0.3864 0.4777 0.1844 0.3010 0.3052 0.1178 0.7268 0.8526 0.8368 0.8569 0.8460 0.6367 0.5482 0.8347 0.8480 0.3287 0.6995 0.6372 0.8531 0.8011 0.8436 0.7456 0.7213 0.7958 0.7558 0.7618 0.7579 0.2327 0.2955 0.6409 0.1180 0.8570 0.8459 0.8447 0.2284 0.3057 0.2777 0.3590 0.8435 0.2903 0.2317 0.8565 0.2441 0.8121 0.7313 0.4128 0.6295 0.5328 0.7601 0.1923 0.8385 0.7571 0.6291 0.8571 0.6877 0.8440 0.8188 0.6305 0.4166 0.8564 0.8453 0.1240 0.7537 0.5574 0.6465 0.3114 0.4628 0.4677 0.2107 0.8418

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 6 6 6 6 7 6 7 6 7 6 6 6 7 35 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 78.91834 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

1392.25783 8464.47860 9033.81799 0.99986 -0.01501 -0.00672 0.01471 0.99901 -0.04191 0.00734 0.04180 0.99910 1 0.06221 0.01023 0.00959 1.29627 0.21321 0.19978 29.31 65.18 126.48 212.72 258.94 300.05 415.63 434.31 465.64 572.57 634.90 686.40 706.55 762.73 852.34 891.24 952.64 992.62 1051.00 1061.31 1160.69 1189.04 1252.92 1313.62 1389.75 1397.11 1461.52 1489.00 1515.98 1568.55 1581.51 1597.62 1648.38 1697.25 1771.79 1780.84 1829.98 1876.00 1913.08 1957.58 2070.29 2102.15 2111.37 2167.20 2192.47 2235.58 2313.81 2324.72 2356.96 2364.55 2500.87 2573.90 2601.28 2660.20 4693.70 4771.13 4820.22 4840.92 4894.31 4971.70 4988.28 5446.64 5609.40 0.190763 0.201817 0.202761 0.150658 -3133.522668 -3133.511614 -3133.510669 -3133.562772 1.747543D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE c1cc(c(nc1)N)Cn2cc(cn2)Br C52733728 RHF 6-31G(d) (6D,10F) C1 252.001057 |X|Y|Z| 24.792598 17.404856 63.364012

30.126248 12 6 7 9 3

|36.858105| |13.714815|36.858105| |7.920558|13.829272|36.858105| |6.974257|8.006796|13.494618|36.858105| |7.992526|6.933216|7.956753|14.424253|53.358707| |13.833609|8.083191|7.013072|8.367099|19.607636|36.858105| |4.642492|5.219021|7.854251|13.870010|11.317963|5.428491|53.358707| |5.019217|7.573983|12.614468|7.460610|6.870339|4.508488|8.883003|36.858105| |4.091586|5.551977|7.626728|5.775201|5.746351|3.781059|7.614361|13.065805|53.358707| |3.692458|4.831155|5.601148|4.371270|4.765578|3.311783|5.593700|7.581885|19.388615|36.858105| |3.080081|3.747947|4.312130|3.736769|4.211965|2.883908|5.059536|5.301481|11.974159|13.970204|36.858105| |3.030672|3.626977|4.450016|4.126639|4.532299|2.962538|6.033850|5.455516|12.308694|8.686335|13.576712|36.858105| |3.501500|4.347987|5.889327|5.411031|5.485221|3.450501|8.251966|7.884302|19.487931|8.617394|8.564195|14.609398|53.358707| |2.506494|2.896470|3.110095|2.785962|3.328497|2.348225|3.745124|3.546956|6.490919|6.551121|10.189424|6.469364|6.421007|2539.412838| |17.751077|8.831480|5.626270|5.007908|7.746376|8.897277|5.010352|4.079274|4.713311|3.265587|2.764228|2.667291|4.066314|79.430824|0.500000| |8.906966|17.684641|8.961965|5.661997|6.779275|5.702038|5.710736|7.027069|7.311953|5.049335|3.784622|3.490133|5.509887|101.604237|0.212569|0.500000| |8.924120|5.692649|5.024025|5.904793|12.750389|17.700208|5.996192|3.594234|4.260997|2.815645|2.516711|2.581907|3.984161|71.928753|0.213348|0.124451|0.500000| |4.077924|4.772118|7.165091|9.380032|8.303543|4.472549|25.970090|7.105184|9.286570|4.727780|4.374138|5.600887|11.493187|105.307094|0.092246|0.111546|0.103068|0.500000| |4.179771|4.367654|5.825841|9.603466|10.943722|5.164403|26.007587|4.877894|6.038155|3.479293|3.266276|3.884263|6.707479|85.677504|0.094473|0.099277|0.122939|0.316785|0.500000| |4.774909|7.280548|8.925975|5.589792|5.757328|4.048122|6.589867|17.611084|12.629345|7.186618|4.856196|4.604085|8.005589|117.168529|0.112862|0.221759|0.091741|0.140968|0.107545|0.500000| |4.255580|5.750552|8.867781|6.926290|6.440901|4.058377|9.669418|17.624620|12.665976|5.831950|4.580922|5.060265|10.204472|108.237794|0.097864|0.146586|0.092234|0.219816|0.144510|0.302849|0.500000| |3.787084|5.017433|5.280084|3.984185|4.492751|3.253896|4.899900|6.753753|12.265792|17.820508|8.596862|5.863244|8.054565|198.178367|0.095468|0.158141|0.077219|0.109768|0.085785|0.206287|0.142792|0.500000| |2.669847|3.079214|3.693899|3.607617|4.100630|2.668923|5.449265|4.287486|8.292219|5.880933|8.540170|17.805614|12.517642|198.067811|0.065998|0.081802|0.065897|0.138670|0.101685|0.102683|0.115537|0.123693|0.500000| 3132.623405 -9685.825398 2473.808626 -166.110494 -4245.503861 1109.575006 -3135.928855 2.001055 4037FFFFFFFFFFFF 423751D62073FFFD 41C7B098827DF7DC 40E25F4000000001 C028000000000000 41E2278A013FFFFF