Version2.4 2021-04-30T03:55:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 01-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1N)Br)NC(=O)CN2C(=O)CSC2=O C37273873 RHF 6-31G(d) (6D,7F) c1cc(c(cc1N)Br)NC(=O)CN2C(=O)CSC2=O C01[X(C11H10Br1N3O3S1)] 81 C1 324 O=C(Nc1ccc(cc1Br)N)CN1C(=O)CSC1=O O=C(Nc1ccc(cc1Br)N)CN1C(=O)CSC1=O Nc1ccc(NC(=O)CN2C(=O)CSC2=O)c(Br)c1 InChIKey=IZIAOSACQKUSDZ-UHFFFAOYSA-N InChI=1S/C11H10BrN3O3S/c12-7-3-6(13)1-2-8(7)14-9(16)4-15-10(17)5-19-11(15)18/h1-3H,4-5,13H2,(H,14,16) InChI=1/C11H10BrN3O3S/c12-7-3-6(13)1-2-8(7)14-9(16)4-15-10(17)5-19-11(15)18/h1-3H,4-5,13H2,(H,14,16)/f/h14H c1cc(c(cc1N)Br)NC(=O)CN2C(=O)CSC2=O C01[X(C11H10Br1N3O3S1)] 81 C01 324 O=C(Nc1ccc(cc1Br)N)CN1C(=O)CSC1=O O=C(N[C]1[CH][CH][C]([CH][C]1Br)N)CN1C(=O)CSC1=O N[C]1[CH][CH][C](NC(=O)CN2C(=O)CSC2=O)[C](Br)[CH]1 InChIKey=IZIAOSACQKUSDZ-UHFFFAOYSA-N InChI=1S/C11H10BrN3O3S/c12-7-3-6(13)1-2-8(7)14-9(16)4-15-10(17)5-19-11(15)18/h1-3H,4-5,13H2,(H,14,16) InChI=1/C11H10BrN3O3S/c12-7-3-6(13)1-2-8(7)14-9(16)4-15-10(17)5-19-11(15)18/h1-3H,4-5,13H2,(H,14,16)/f/h14H 1892.8726373233 -3777.7670812 1-A 9280.9907 86 238 324 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.08028 -91.97779 -64.49147 -58.63073 -58.62896 -58.62874 -20.57221 -20.56994 -20.54914 -15.63983 -15.61418 -15.57530 -11.40756 -11.39242 -11.37264 -11.30893 -11.30001 -11.29508 -11.29490 -11.28988 -11.24639 -11.24562 -11.23908 -9.73941 -8.99019 -7.48837 -7.48000 -7.47965 -6.67263 -6.67161 -6.66930 -3.22728 -3.22329 -3.22293 -3.21316 -3.21314 -1.45478 -1.43208 -1.41761 -1.30191 -1.27630 -1.23922 -1.15565 -1.12100 -1.07175 -1.03306 -0.99821 -0.97538 -0.96993 -0.87603 -0.87028 -0.83778 -0.80379 -0.77290 -0.73944 -0.72136 -0.70204 -0.70117 -0.69118 -0.68344 -0.67216 -0.63912 -0.63626 -0.63186 -0.62049 -0.61663 -0.61332 -0.59183 -0.58010 -0.57453 -0.56079 -0.55695 -0.54217 -0.52183 -0.50226 -0.49304 -0.47149 -0.45314 -0.44914 -0.43287 -0.42811 -0.42509 -0.41667 -0.38652 -0.34451 -0.29394 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12266 0.13785 0.14257 0.15330 0.15897 0.19605 0.20128 0.21712 0.21980 0.22903 0.25725 0.26296 0.27854 0.28394 0.29841 0.30812 0.32507 0.34295 0.34602 0.35745 0.36887 0.39143 0.40471 0.41500 0.43477 0.44506 0.46242 0.48667 0.49028 0.50043 0.51348 0.52407 0.52614 0.54058 0.54542 0.55479 0.56865 0.58805 0.62547 0.63661 0.64552 0.65475 0.65664 0.66630 0.68087 0.70113 0.70657 0.71251 0.73095 0.73464 0.74042 0.74645 0.75868 0.77363 0.79178 0.80389 0.80502 0.81386 0.82249 0.83268 0.84057 0.85433 0.86701 0.87069 0.88675 0.91155 0.91889 0.94084 0.94347 0.95452 0.96145 0.97124 0.98179 0.99822 1.01657 1.02486 1.02700 1.03693 1.04700 1.05889 1.06575 1.07912 1.08475 1.09087 1.09933 1.10860 1.11309 1.12729 1.14491 1.15347 1.16058 1.17277 1.17705 1.18283 1.19163 1.19411 1.20320 1.20580 1.22405 1.23647 1.24330 1.25498 1.25926 1.26954 1.28252 1.30627 1.31286 1.33478 1.35019 1.35997 1.37867 1.38803 1.40873 1.42772 1.44993 1.46839 1.46952 1.47930 1.49799 1.51900 1.53584 1.56840 1.57678 1.59677 1.61243 1.64242 1.69453 1.71608 1.72420 1.73637 1.74021 1.75092 1.76021 1.80272 1.82187 1.82887 1.83681 1.85156 1.86472 1.89852 1.94496 1.99075 1.99832 2.01551 2.02212 2.05213 2.05999 2.07673 2.09001 2.09931 2.10891 2.10968 2.13169 2.14421 2.15193 2.16931 2.17634 2.18965 2.20630 2.22192 2.23286 2.24946 2.27682 2.29371 2.31015 2.34168 2.35472 2.37357 2.38349 2.39178 2.40869 2.43820 2.44095 2.46628 2.49789 2.50379 2.52307 2.53421 2.54112 2.57621 2.59294 2.62964 2.66021 2.67195 2.69025 2.71369 2.72463 2.76485 2.77809 2.79572 2.81200 2.82026 2.83044 2.84961 2.91590 2.92643 2.95830 2.96267 2.98238 3.00913 3.03703 3.06057 3.08968 3.09998 3.12074 3.17607 3.20877 3.24831 3.26934 3.34195 3.34918 3.36674 3.41392 3.45347 3.53351 3.57274 3.67840 3.81400 4.26563 4.31386 4.40891 4.44794 4.50092 4.50851 4.52908 4.54902 4.58341 4.61047 4.65717 4.74217 4.74952 4.80614 4.91767 4.98914 5.11003 5.17434 9.28713 74.88324 11.33617 1.4262 0.6247 -0.5591 1.6543 |XX|YY|ZZ|XY|XZ|YZ| -104.3321 -120.8234 -142.1296 3.8817 16.2164 9.8623 |XX|YY|ZZ|XY|XZ|YZ| 18.0962 1.6050 -19.7012 3.8817 16.2164 9.8623 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 60.6792 -31.3124 6.7957 46.4320 46.2626 29.9999 61.4815 -22.8637 3.9424 13.6767 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -8233.4118 -1414.2992 -730.9512 -243.5347 572.2051 -81.0760 56.9687 -24.3936 38.8812 -1699.8065 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342.96262 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 9.3343 18.5802 39.6117 47.5486 76.5100 84.9981 114.5586 129.3961 168.1214 197.6641 204.6831 229.6936 244.3262 294.5301 335.2173 370.5010 389.3358 408.2613 430.6412 492.2496 504.4227 511.6658 523.3211 552.2920 593.1849 631.1033 639.2641 643.5162 660.6401 719.1728 732.0511 735.8268 740.8666 801.9660 837.1905 874.1572 878.9250 942.7490 961.2736 989.2136 990.8589 1024.7503 1050.5402 1100.4049 1108.7979 1136.8649 1177.7734 1193.8400 1248.9960 1275.4547 1312.3901 1312.8510 1324.2503 1366.7459 1404.9187 1418.5092 1441.4093 1500.7032 1543.9521 1556.8891 1591.1340 1606.5773 1607.5403 1665.2954 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0.7966 2.9373 1.8801 0.9286 1.0777 3.9478 0.9821 2.7063 2.2753 1.9417 3.7921 1.5486 1.1317 1.9733 1.9724 2.5522 1.8384 1.6727 4.3379 2.0813 2.4991 2.5034 6.5469 4.0283 1.6517 1.6862 4.2269 4.4015 6.9655 6.2332 2.6648 21.3394 29.6134 29.5591 6.7072 6.7188 7.2650 7.2604 7.2905 7.3987 7.6746 8.8834 9.5045 9.7837 0.5050 1.8110 0.3232 0.5723 6.3981 5.2826 10.8065 0.7649 0.7433 4.9404 0.7827 24.4271 3.1396 5.2557 10.0164 3.4175 1.5450 11.1391 52.1965 18.2844 4.2872 19.1586 18.8336 97.6795 3.9979 12.0229 10.5390 44.8995 13.2507 77.2212 221.5467 7.5418 127.8834 4.6301 30.6346 6.1719 12.5406 53.5859 22.0428 15.1258 39.5985 14.8668 4.8214 0.8021 75.0754 23.1866 32.6600 5.0451 9.8269 1.8282 78.1028 39.6135 134.7516 202.8851 29.4357 6.4891 136.8758 96.0951 125.5523 400.0133 47.8436 7.2268 36.0188 57.5320 568.2366 144.3458 26.2471 100.0629 291.3216 840.5871 86.2915 8.2890 13.8257 0.1040 0.0225 16.9137 4.9970 0.3526 25.1548 53.8141 16.0630 2.0287 2.9047 2.7974 1.9812 0.7416 0.8913 0.2367 0.1392 3.0750 0.7184 0.7228 0.7536 1.0346 5.4822 0.0481 2.1222 1.5630 3.4461 3.4990 0.8365 1.4685 2.8682 4.3454 3.4040 1.8039 2.1721 0.9241 3.6891 7.3768 8.6713 3.0855 0.7608 15.0740 2.8171 6.5738 4.6492 6.8127 1.6494 16.4162 4.3971 2.9912 2.4227 6.9600 1.5170 1.2705 6.2777 10.9240 0.4078 7.4581 5.1598 0.9807 0.9079 16.0094 1.4835 2.0050 30.0519 12.6722 8.1525 1.2545 4.4465 5.6168 15.0647 8.8800 10.0631 1.0951 11.8663 101.2781 57.0548 17.4470 0.6329 18.1373 86.1088 83.4879 74.1736 33.6366 98.7407 67.7460 65.4108 168.5556 47.0556 69.4086 0.7286 0.7434 0.6978 0.7234 0.7190 0.7424 0.7123 0.5469 0.7500 0.7260 0.7247 0.7286 0.7481 0.1408 0.5765 0.2452 0.5422 0.3683 0.2085 0.5853 0.6658 0.7243 0.7255 0.5624 0.6438 0.4065 0.7424 0.4195 0.1512 0.4519 0.4401 0.4398 0.2520 0.5433 0.1318 0.5900 0.4387 0.7136 0.1135 0.4097 0.7280 0.7493 0.1189 0.6976 0.4791 0.1022 0.7477 0.4809 0.3493 0.7465 0.3998 0.2382 0.2603 0.7038 0.4592 0.1532 0.2032 0.7495 0.7364 0.2257 0.2261 0.6676 0.7149 0.4809 0.3544 0.7153 0.4285 0.4139 0.3620 0.7426 0.3743 0.1641 0.0279 0.7412 0.7477 0.3377 0.2855 0.2296 0.1576 0.1161 0.7492 0.8430 0.8528 0.8220 0.8395 0.8365 0.8522 0.8320 0.7071 0.8571 0.8413 0.8403 0.8430 0.8559 0.2468 0.7314 0.3938 0.7032 0.5383 0.3450 0.7384 0.7994 0.8401 0.8409 0.7199 0.7833 0.5781 0.8521 0.5911 0.2626 0.6225 0.6112 0.6110 0.4025 0.7041 0.2330 0.7421 0.6098 0.8329 0.2038 0.5813 0.8426 0.8567 0.2125 0.8219 0.6478 0.1855 0.8556 0.6495 0.5177 0.8549 0.5713 0.3848 0.4131 0.8262 0.6294 0.2657 0.3378 0.8568 0.8482 0.3683 0.3689 0.8006 0.8338 0.6494 0.5233 0.8340 0.5999 0.5854 0.5316 0.8523 0.5447 0.2819 0.0543 0.8514 0.8556 0.5049 0.4442 0.3734 0.2722 0.2081 0.8566 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 26 27 28 29 6 6 6 6 6 6 7 35 7 6 8 6 7 6 8 6 16 6 8 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 78.91834 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3434.4128 15047.7321 16829.7604 0.99963 0.02622 0.00765 -0.02628 0.99962 0.00828 -0.00743 -0.00848 0.99994 1 0.02522 0.00576 0.00515 0.52549 0.11993 0.10724 13.43 26.73 56.99 68.41 110.08 122.29 164.82 186.17 241.89 284.39 294.49 330.48 351.53 423.76 482.30 533.07 560.17 587.40 619.60 708.24 725.75 736.17 752.94 794.62 853.46 908.02 919.76 925.88 950.51 1034.73 1053.26 1058.69 1065.94 1153.85 1204.53 1257.72 1264.58 1356.41 1383.06 1423.26 1425.62 1474.39 1511.49 1583.24 1595.31 1635.70 1694.55 1717.67 1797.03 1835.09 1888.24 1888.90 1905.30 1966.44 2021.36 2040.92 2073.87 2159.18 2221.40 2240.02 2289.29 2311.51 2312.89 2395.99 2484.25 2571.73 2616.80 2654.19 2842.91 2845.53 2938.13 4717.10 4718.47 4797.97 4799.53 4843.24 4877.25 4965.42 5452.77 5566.10 5594.47 0.225256 0.242225 0.243169 0.175499 -3777.541825 -3777.524856 -3777.523912 -3777.591582 2.269663D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(c(cc1N)Br)NC(=O)CN2C(=O)CSC2=O C37273873 RHF 6-31G(d) (6D,10F) C1 342.962624 |X|Y|Z| 85.670401 37.551929 23.064807 42.021443 14 6 7 16 11 2 1 |36.858105| |13.822669|36.858105| |7.893472|13.681603|36.858105| |6.961299|8.037593|13.735176|36.858105| |7.995081|6.902627|7.852229|13.778208|36.858105| |13.684748|7.890963|6.752490|7.936036|13.735617|36.858105| |7.850964|5.161864|4.518911|5.175849|7.874658|13.656144|53.358707| |4.103915|4.589996|6.639320|9.993770|6.751656|4.607822|4.956318|2539.412838| |5.126491|7.753713|13.505671|7.843656|5.135866|4.502139|4.609257|209.298644|53.358707| |4.337379|6.286078|7.690144|5.185195|3.910070|3.676980|3.954628|149.303222|19.137765|36.858105| |4.519308|6.516199|6.547932|4.509048|3.649900|3.641298|3.969621|123.983068|11.424107|15.934755|73.516695| |3.240839|4.217660|5.047006|3.992317|3.129598|2.897344|3.254847|132.033288|10.787720|12.457941|14.204912|36.858105| |2.822455|3.535275|3.879919|3.160143|2.615768|2.502477|2.887755|102.937494|7.110150|7.801882|12.621773|13.230363|53.358707| |2.661868|3.277508|3.423051|2.801796|2.384034|2.333248|2.730685|89.384639|5.906831|5.991254|10.710128|7.784572|18.867585|36.858105| |2.716545|3.345920|3.467541|2.831562|2.415940|2.372833|2.777526|89.612989|5.927573|5.648677|9.775726|6.820796|11.455026|16.041139|73.516695| |2.327409|2.762983|2.803513|2.362634|2.069737|2.053888|2.453836|75.531597|4.548671|4.333638|8.284357|5.074354|10.838069|12.569978|14.139114|36.858105| |2.240535|2.629049|2.707275|2.324673|2.039772|2.006955|2.404832|75.556706|4.350699|4.101029|7.828310|4.784426|9.959404|7.090889|8.811170|10.516396|388.023441| |2.596790|3.153558|3.407450|2.869269|2.426579|2.330943|2.726675|94.449204|5.846050|5.907780|10.478264|7.791045|18.779796|8.073361|9.751913|7.363247|76.341006|36.858105| |2.588504|3.106243|3.434051|2.966803|2.501262|2.367406|2.768811|100.084610|5.804281|5.511651|9.448957|6.813101|11.411957|5.488549|7.503820|5.073647|51.435405|16.111120|73.516695| |17.710601|8.983654|5.638410|4.997287|5.667274|8.904022|9.757517|113.376233|5.667320|3.769014|7.267754|2.900895|3.558915|2.522287|4.584541|2.251170|15.321312|2.428067|4.260363|0.500000| |8.976923|17.811278|8.947645|5.698290|4.974774|5.639960|5.703198|129.709244|9.665810|6.864818|14.522981|4.472910|5.300621|3.713046|6.763396|3.118340|20.600475|3.424668|5.816443|0.217721|0.500000| |5.660706|4.969917|5.625243|8.959808|17.744877|8.896199|9.747316|224.725960|5.693401|3.297519|5.454869|2.766313|3.185179|2.137445|3.843996|1.876348|13.242203|2.194918|4.051664|0.124130|0.107936|0.500000| |5.848164|4.310541|4.030630|4.830648|7.383769|9.414270|25.998175|123.892577|4.240569|2.677009|4.722287|2.248700|2.718086|1.875427|3.370883|1.694013|11.930190|1.903334|3.470050|0.147417|0.099018|0.217819|0.500000| |7.369287|4.826332|4.035540|4.327501|5.865642|9.426797|25.998467|106.972370|4.239023|2.762147|5.054706|2.276254|2.798640|1.959856|3.530777|1.782231|12.437907|1.956894|3.520028|0.218216|0.113991|0.147402|0.322475|0.500000| |4.288550|5.783621|9.316841|7.388169|4.824490|4.028510|4.251202|250.001438|26.061978|9.470777|10.868916|7.759827|6.707446|4.057608|7.294308|3.133019|21.446737|4.062317|7.297681|0.098454|0.145744|0.114481|0.081558|0.078931|0.500000| |3.082895|3.944616|4.706585|3.822981|3.020029|2.785101|3.153154|129.461424|9.703625|8.855454|10.997257|17.627330|12.605290|7.324460|13.452855|4.685512|29.189885|5.798243|9.019109|0.076898|0.115080|0.074803|0.060460|0.060898|0.211680|0.500000| |3.034662|3.826377|4.728077|3.981326|3.104937|2.802756|3.168347|141.771298|9.632073|8.847959|11.015067|17.631609|12.607857|5.777134|8.970560|4.290459|31.579712|7.418492|13.688547|0.074944|0.108001|0.077583|0.061711|0.061213|0.213235|0.300252|0.500000| |2.381890|2.807283|2.758550|2.312066|2.053436|2.073771|2.489940|72.188343|4.342948|4.084896|8.242276|4.379815|8.347486|8.971099|12.455326|17.631867|55.922584|5.748467|7.630084|0.065008|0.089818|0.051499|0.047459|0.050663|0.081530|0.113160|0.102890|0.500000| |2.087392|2.436377|2.485468|2.138226|1.888364|1.867119|2.253405|69.577865|3.986426|3.625043|6.679886|4.307422|8.356561|8.942837|12.429949|17.631205|55.852880|5.698290|7.558640|0.056211|0.075137|0.048022|0.043406|0.045393|0.078017|0.116438|0.104530|0.300971|0.500000| 3775.984347 -12780.747579 3552.052548 -220.142044 -5672.852728 1892.872774 -3779.979955 2.001058 4037FFFFFFFFFFE7 4326458AAE2DA713 42B09301FEA4F367 4125703FFFFFFFFE 37A16C2614EA0800 4246ACE12724FFFE