Version2.4 2021-04-30T00:00:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 02-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)[nH]c(n2)NC(=O)c3cc(cnc3)Br C12537542 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)[nH]c(n2)NC(=O)c3cc(cnc3)Br C01[X(C13H9Br1N4O1)] 78 C1 318 Brc1cncc(c1)C(=O)Nc1nc2c([nH]1)cccc2 Brc1cncc(c1)C(=O)Nc1nc2c([nH]1)cccc2 Brc1cncc(c1)C(=O)Nc2[nH]c3ccccc3n2 InChIKey=KHIASZYNAHQLBJ-UHFFFAOYSA-N InChI=1S/C13H9BrN4O/c14-9-5-8(6-15-7-9)12(19)18-13-16-10-3-1-2-4-11(10)17-13/h1-7H,(H2,16,17,18,19) InChI=1/C13H9BrN4O/c14-9-5-8(6-15-7-9)12(19)18-13-16-10-3-1-2-4-11(10)17-13/h1-7H,(H2,16,17,18,19)/f/h16,18H c1ccc2c(c1)[nH]c(n2)NC(=O)c3cc(cnc3)Br C01[X(C13H9Br1N4O1)] 78 C01 318 Brc1cncc(c1)C(=O)Nc1nc2c([nH]1)cccc2 Br[C]1[CH][N][CH][C]([CH]1)C(=O)N[C]1[NH][C]2[C]([N]=1)[CH][CH][CH][CH]2 Br[C]1[CH][N][CH][C]([CH]1)C(=O)NC2=N[C]3[CH][CH][CH][CH][C]3N2 InChIKey=KHIASZYNAHQLBJ-UHFFFAOYSA-N InChI=1S/C13H9BrN4O/c14-9-5-8(6-15-7-9)12(19)18-13-16-10-3-1-2-4-11(10)17-13/h1-7H,(H2,16,17,18,19) InChI=1/C13H9BrN4O/c14-9-5-8(6-15-7-9)12(19)18-13-16-10-3-1-2-4-11(10)17-13/h1-7H,(H2,16,17,18,19)/f/h16,18H 1574.2032306884 -3360.1172217 1-A 10919.4066 79 239 318 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.08825 -64.49968 -58.63924 -58.63729 -58.63718 -20.57169 -15.63869 -15.61717 -15.60170 -15.54509 -11.40150 -11.36105 -11.32368 -11.31570 -11.31393 -11.29626 -11.28619 -11.26791 -11.25140 -11.23492 -11.22774 -11.22643 -11.22321 -9.74800 -7.49743 -7.48830 -7.48823 -3.23646 -3.23203 -3.23197 -3.22135 -3.22134 -1.44458 -1.37340 -1.30980 -1.27529 -1.18893 -1.15074 -1.13797 -1.10656 -1.01220 -1.01140 -1.00381 -0.93947 -0.88864 -0.86983 -0.84885 -0.83681 -0.80548 -0.77048 -0.74436 -0.73556 -0.71194 -0.69505 -0.67258 -0.65933 -0.64977 -0.61531 -0.61462 -0.61030 -0.60845 -0.60285 -0.59824 -0.57968 -0.55020 -0.51857 -0.51178 -0.49864 -0.47883 -0.47497 -0.45668 -0.45119 -0.44130 -0.42962 -0.41979 -0.41037 -0.36535 -0.31239 -0.29288 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.06219 0.08994 0.13641 0.15203 0.17178 0.19693 0.21419 0.24950 0.26156 0.26973 0.27800 0.29074 0.29981 0.31578 0.32620 0.33559 0.33712 0.35543 0.37581 0.39189 0.39966 0.40753 0.43085 0.44614 0.45430 0.46183 0.47078 0.49541 0.50230 0.50970 0.52331 0.53047 0.55811 0.59310 0.60655 0.63166 0.63980 0.64570 0.65287 0.66599 0.67603 0.68116 0.70121 0.70425 0.71199 0.72938 0.73204 0.74132 0.74764 0.75009 0.75715 0.76106 0.77696 0.78857 0.79260 0.81930 0.82347 0.82730 0.83652 0.83942 0.84594 0.86025 0.86463 0.87473 0.87795 0.88885 0.91743 0.92499 0.94079 0.94592 0.95787 0.97085 0.97667 0.98863 0.99463 1.01070 1.01665 1.03138 1.03897 1.05398 1.07126 1.08365 1.08842 1.09681 1.10650 1.10907 1.11264 1.11619 1.12575 1.13227 1.14577 1.15070 1.18054 1.18498 1.20047 1.21704 1.21930 1.24140 1.25773 1.26763 1.27523 1.28748 1.31355 1.31834 1.33781 1.35705 1.38277 1.39813 1.41815 1.42555 1.44620 1.46452 1.47170 1.47940 1.50433 1.53195 1.55723 1.56392 1.58121 1.59163 1.60826 1.61577 1.64306 1.66701 1.68333 1.69007 1.70446 1.71068 1.72392 1.72811 1.73755 1.74715 1.75766 1.77220 1.77599 1.78458 1.80100 1.82318 1.83040 1.83650 1.94065 1.96893 2.00457 2.03361 2.04867 2.08186 2.09769 2.11122 2.13035 2.13505 2.14514 2.14889 2.16565 2.19870 2.20887 2.22708 2.23276 2.25749 2.27584 2.30330 2.33665 2.35236 2.36332 2.39232 2.39610 2.41253 2.42164 2.43667 2.45673 2.46315 2.49476 2.51264 2.52990 2.53471 2.55066 2.59218 2.59385 2.59825 2.61134 2.62145 2.63375 2.64703 2.65996 2.67713 2.73067 2.77809 2.79158 2.82818 2.84502 2.84776 2.88226 2.88855 2.91825 2.95236 2.97014 2.98992 2.99773 3.00021 3.02432 3.04664 3.05025 3.07280 3.09848 3.11575 3.13961 3.14730 3.18148 3.21270 3.23549 3.27426 3.30324 3.36261 3.38383 3.50384 3.61084 3.61715 3.68319 3.79221 3.91105 4.43585 4.44688 4.49649 4.53139 4.53238 4.55932 4.56790 4.60478 4.62211 4.69859 4.72759 4.78215 4.82725 4.87492 4.88962 4.98523 5.09305 5.21055 9.25615 74.46653 9.66187 -1.3297 -0.6634 0.0303 1.4863 |XX|YY|ZZ|XY|XZ|YZ| -120.3951 -121.1513 -124.9987 -5.7158 -1.9534 1.1224 |XX|YY|ZZ|XY|XZ|YZ| 1.7866 1.0304 -2.8170 -5.7158 -1.9534 1.1224 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -140.7905 -59.2029 4.8225 -34.1347 -35.6841 3.5117 -70.6715 -10.4867 2.5927 8.3124 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -11401.4832 -1106.8916 -181.9801 47.4675 -5.4112 167.6920 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-0.01228 0.99992 1 0.05831 0.00436 0.00409 1.21504 0.09081 0.08513 30.81 49.49 85.04 113.32 205.62 238.04 250.89 277.51 334.06 402.45 440.95 489.05 556.88 579.22 662.73 700.17 719.78 766.19 801.64 854.97 869.83 896.24 925.80 978.37 1012.51 1093.01 1101.23 1169.89 1209.21 1213.45 1221.12 1230.00 1340.32 1386.81 1391.34 1469.11 1506.49 1523.26 1580.67 1584.76 1586.80 1603.49 1606.82 1623.44 1735.32 1754.02 1764.87 1780.36 1806.28 1870.00 1910.78 1950.89 1964.93 2014.20 2050.85 2115.51 2133.22 2276.60 2289.15 2334.86 2348.25 2378.85 2433.26 2547.18 2550.78 2572.34 2590.88 2662.52 2795.50 4833.13 4851.52 4863.52 4870.35 4883.98 4895.91 4934.85 5598.11 5616.82 0.221142 0.235138 0.236083 0.176953 -3359.896080 -3359.882083 -3359.881139 -3359.940269 1.983230D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1ccc2c(c1)[nH]c(n2)NC(=O)c3cc(cnc3)Br C12537542 RHF 6-31G(d) (6D,10F) C1 315.995972 |X|Y|Z| 28.998986 11.616432 99.720749 32.266142 17 6 7 13 4 |36.858105| |13.615762|36.858105| |7.860364|13.798834|36.858105| |6.901576|8.024771|13.709974|36.858105| |8.085520|6.970684|7.903938|13.663341|36.858105| |13.789678|7.859075|6.718066|7.811514|13.751114|36.858105| |5.139896|4.662761|5.405099|8.654787|13.767415|7.515061|53.358707| |4.443965|3.899254|4.265955|5.992610|8.823396|6.421159|26.074064|0.500000| |4.268917|4.298498|5.485839|9.039494|8.738088|5.365873|19.202793|0.254211|36.858105| |4.614901|5.132816|7.573041|13.745836|8.363279|5.295978|11.664079|0.167605|14.849184|53.358707| |3.263632|3.283381|3.994314|5.525188|5.413375|3.924496|10.768337|0.196281|13.748363|11.132019|53.358707| |2.876060|2.795248|3.216836|4.188900|4.460881|3.487331|8.836915|0.193777|7.773768|7.195100|19.063621|36.858105| |2.987634|2.796485|3.107610|4.014872|4.635117|3.742074|9.491423|0.247620|6.725439|6.311403|11.528666|15.851815|73.516695| |2.356829|2.326642|2.647633|3.251498|3.326423|2.741249|5.871785|0.125702|5.068029|5.463762|10.681063|12.738205|14.401063|36.858105| 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