Version2.4 2021-05-20T04:54:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cn1c(nnc1SCC(=O)Nc2cc(ccc2Cl)C(=O)[O-])c3ccc(cc3)Cl C13342197 RHF 6-31G(d) (6D,7F) Cn1c(nnc1SCC(=O)Nc2cc(ccc2Cl)C(=O)[O-])c3ccc(cc3)Cl C01[X(C18H13Cl2N4O3S1)] 117 C1 458 O=C(Nc1cc(ccc1Cl)C(=O)[O-])CSc1nnc(n1C)c1ccc(cc1)Cl O=C(Nc1cc(ccc1Cl)C(=O)[O-])CSc1nnc(n1C)c1ccc(cc1)Cl Cn1c(SCC(=O)Nc2cc(ccc2Cl)C([O-])=O)nnc1c3ccc(Cl)cc3 InChIKey=GWTKUOHMKSJYLU-UHFFFAOYSA-M InChI=1S/C18H14Cl2N4O3S/c1-24-16(10-2-5-12(19)6-3-10)22-23-18(24)28-9-15(25)21-14-8-11(17(26)27)4-7-13(14)20/h2-8H,9H2,1H3,(H,21,25)(H,26,27)/p-1 InChI=1/C18H14Cl2N4O3S/c1-24-16(10-2-5-12(19)6-3-10)22-23-18(24)28-9-15(25)21-14-8-11(17(26)27)4-7-13(14)20/h2-8H,9H2,1H3,(H,21,25)(H,26,27)/p-1/fC18H13Cl2N4O3S/h21H/q-1 Cn1c(nnc1SCC(=O)Nc2cc(ccc2Cl)C(=O)[O-])c3ccc(cc3)Cl C01[X(C18H13Cl2N4O3S1)] 117 C01 458 O=C(Nc1cc(ccc1Cl)C(=O)[O-])CSc1nnc(n1C)c1ccc(cc1)Cl O=C(N[C]1[CH][C]([CH][CH][C]1Cl)[C](=O)=O)CS[C]1[N][N][C](N1C)[C]1[CH][CH][C]([CH][CH]1)Cl CN1[C]([N][N][C]1[C]2[CH][CH][C](Cl)[CH][CH]2)SCC(=O)N[C]3[CH][C]([CH][CH][C]3Cl)[C](=O)=O InChIKey=HPOPXSKISZVNMJ-UHFFFAOYSA-N InChI=1S/C18H13Cl2N4O3S/c1-24-16(10-2-5-12(19)6-3-10)22-23-18(24)28-9-15(25)21-14-8-11(17(26)27)4-7-13(14)20/h2-8H,9H2,1H3,(H,21,25) InChI=1/C18H13Cl2N4O3S/c1-24-16(10-2-5-12(19)6-3-10)22-23-18(24)28-9-15(25)21-14-8-11(17(26)27)4-7-13(14)20/h2-8H,9H2,1H3,(H,21,25)/f/h21H 2691.0830618824 -2448.104246 1-A 28325.2496 112 346 458 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.79668 -104.73188 -91.90498 -20.45398 -20.30797 -20.30787 -15.58896 -15.52486 -15.51781 -15.51092 -11.28257 -11.27409 -11.27179 -11.25851 -11.24149 -11.22680 -11.22106 -11.21919 -11.21719 -11.21442 -11.20702 -11.19578 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4.9609 2.9375 1.7912 2.6013 1.8714 3.2972 1.4287 1.2791 4.3237 2.6440 3.1696 1.1409 2.1066 1.1615 1.7389 2.1426 5.5215 1.5993 2.0880 6.5830 13.5513 5.8375 5.0011 4.6880 1.6562 2.1740 4.1952 1.6623 1.9694 3.8569 7.4645 3.7373 13.2778 14.7124 13.4026 11.8363 11.3301 27.4626 23.7547 6.4146 6.6765 7.1432 7.2121 7.2971 7.3403 7.3462 7.4127 7.4824 7.5244 7.4956 7.5131 9.4678 1.3213 2.0175 1.3639 1.7368 6.3435 3.2493 1.3109 0.4770 0.5550 9.0416 9.8007 6.9054 8.2610 2.5508 7.5352 1.3673 1.0763 2.0830 5.1900 9.4347 2.6169 3.7120 0.1460 2.8507 4.5600 6.6057 1.9833 58.4393 8.1708 14.8077 0.2426 0.6645 4.7258 11.6687 28.7375 2.3493 49.5432 20.2033 6.6187 15.5274 12.9135 0.6178 7.4007 5.8983 18.1939 4.3024 8.6057 4.8588 17.1077 6.8925 40.0368 39.5521 114.3674 9.9346 42.3487 8.1632 5.6800 18.2788 24.5603 7.3383 7.5863 0.1365 1.1439 37.0043 0.5732 55.3223 4.9118 2.1575 72.9721 4.3368 20.6244 8.5700 5.5003 4.4085 26.0087 23.2355 9.8595 130.4911 0.4224 61.1278 64.8359 0.9988 0.8881 50.5659 23.5473 610.7839 27.7241 34.5551 45.1323 26.1742 5.9977 30.2352 10.9284 17.3785 224.9042 159.8244 482.7004 6.4315 26.5657 6.0742 16.0018 16.7875 545.0463 254.4525 25.2618 14.8385 12.6942 0.4020 17.3136 12.9918 8.4282 3.0864 6.2664 1.9146 3.5385 4.6804 42.7223 1.6027 6.7120 0.7234 0.2768 3.1513 3.2555 5.3351 0.8815 0.7314 0.4949 0.5711 1.5011 1.2465 0.3884 2.3071 2.1628 0.1584 3.1040 1.1780 2.3414 0.3134 2.7692 1.6172 7.5918 0.9412 1.0436 1.9362 2.4187 1.1649 0.5233 0.8208 3.4384 0.2656 1.8107 1.7010 0.2756 2.5830 1.5001 1.7841 6.4476 0.3980 7.3153 6.2211 5.9233 2.9293 1.6517 1.3796 13.1116 3.5782 3.2357 7.5096 6.4374 29.8427 4.6522 1.1682 1.6889 3.0247 1.4968 11.8210 7.6373 7.5060 2.1636 1.2488 0.5054 1.3331 16.7426 51.3006 3.2251 7.6007 0.9553 47.3420 2.2432 3.3992 4.2330 0.6699 1.2486 10.2834 14.7658 15.7380 1.4360 2.8875 4.0523 1.6389 1.2419 19.2837 12.3177 1.1419 16.3444 72.7026 13.6405 78.1538 0.9642 15.8184 17.9117 11.5928 159.5346 17.7026 137.2538 9.9827 37.7287 39.1993 532.0027 1.0135 5.3957 112.6342 49.5840 66.9027 30.9736 49.9232 82.2362 37.9069 63.4214 94.8105 116.8694 42.4437 141.4346 70.7562 0.7500 0.7492 0.7386 0.7473 0.7291 0.7134 0.6405 0.7487 0.6190 0.2949 0.5433 0.7191 0.3761 0.6068 0.7497 0.5703 0.5618 0.4780 0.7448 0.4106 0.7499 0.5189 0.5473 0.2819 0.7222 0.7215 0.7416 0.5778 0.6942 0.3655 0.5236 0.4543 0.6985 0.7500 0.4559 0.5095 0.1901 0.3180 0.4849 0.6725 0.3408 0.7498 0.5032 0.0925 0.6610 0.6473 0.7497 0.0711 0.7257 0.3384 0.4230 0.3059 0.1178 0.4447 0.3740 0.7409 0.4349 0.6248 0.1943 0.3178 0.2377 0.7328 0.3364 0.1805 0.5312 0.1117 0.2237 0.6505 0.2387 0.6737 0.3761 0.7093 0.4546 0.4670 0.7457 0.7142 0.7085 0.4117 0.1570 0.1328 0.1083 0.1232 0.7281 0.3840 0.4869 0.1593 0.6012 0.1987 0.2413 0.5515 0.4006 0.7500 0.6686 0.5440 0.4007 0.2757 0.3764 0.2819 0.3421 0.2436 0.7064 0.3817 0.7499 0.2602 0.0156 0.0387 0.5739 0.7456 0.7024 0.3993 0.6346 0.5791 0.1924 0.1558 0.3663 0.1906 0.1667 0.8571 0.8566 0.8497 0.8553 0.8433 0.8327 0.7809 0.8563 0.7647 0.4555 0.7040 0.8366 0.5467 0.7553 0.8570 0.7264 0.7195 0.6468 0.8537 0.5822 0.8571 0.6832 0.7074 0.4398 0.8387 0.8383 0.8517 0.7324 0.8195 0.5354 0.6874 0.6248 0.8225 0.8571 0.6263 0.6751 0.3195 0.4825 0.6531 0.8042 0.5084 0.8570 0.6695 0.1693 0.7959 0.7859 0.8569 0.1327 0.8410 0.5057 0.5945 0.4685 0.2108 0.6156 0.5444 0.8512 0.6062 0.7691 0.3254 0.4823 0.3841 0.8458 0.5035 0.3058 0.6938 0.2010 0.3657 0.7883 0.3854 0.8050 0.5467 0.8299 0.6251 0.6366 0.8544 0.8333 0.8294 0.5833 0.2714 0.2345 0.1954 0.2194 0.8427 0.5549 0.6550 0.2748 0.7510 0.3315 0.3888 0.7109 0.5721 0.8571 0.8014 0.7047 0.5721 0.4323 0.5469 0.4399 0.5098 0.3918 0.8280 0.5525 0.8571 0.4130 0.0308 0.0745 0.7293 0.8543 0.8252 0.5707 0.7765 0.7335 0.3228 0.2696 0.5362 0.3201 0.2857 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 30 31 32 33 34 35 36 37 38 39 40 41 6 7 6 7 7 6 16 6 6 8 7 6 6 6 6 6 6 17 6 8 8 6 6 6 6 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 3575.3481 51674.2543 53252.0767 1.00000 0.00011 -0.00170 -0.00014 0.99987 -0.01587 0.00169 0.01587 0.99987 1 0.02423 0.00168 0.00163 0.50477 0.03493 0.03389 11.29 14.38 35.09 42.35 59.63 76.63 84.00 98.11 111.17 125.07 128.52 147.82 197.78 204.01 249.14 268.19 298.52 331.11 361.38 384.63 402.51 411.50 460.07 462.91 476.05 501.34 554.31 592.25 643.88 652.46 662.73 720.15 734.08 781.08 791.96 843.31 851.14 872.43 900.41 921.64 949.82 995.85 1070.24 1090.87 1099.49 1121.59 1141.29 1170.86 1183.26 1184.60 1241.54 1248.88 1298.08 1361.15 1372.05 1377.51 1467.59 1478.52 1509.25 1532.67 1568.63 1568.89 1594.37 1598.74 1606.01 1638.45 1655.23 1719.05 1733.81 1742.73 1752.14 1761.30 1812.13 1821.41 1826.40 1841.93 1862.26 1868.48 1878.63 1976.67 1988.03 2005.84 2084.39 2132.32 2174.08 2183.47 2210.31 2216.54 2253.48 2307.91 2337.13 2363.53 2366.94 2380.85 2400.70 2423.21 2446.48 2505.00 2539.64 2550.77 2570.90 2613.13 2775.80 2832.53 4661.46 4705.63 4770.10 4783.33 4815.78 4861.23 4865.45 4886.28 4897.82 4910.52 4911.19 4913.48 5555.10 0.310961 0.335431 0.336375 0.249587 -2447.793285 -2447.768815 -2447.767871 -2447.854659 2.910884D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE Cn1c(nnc1SCC(=O)Nc2cc(ccc2Cl)C(=O)[O-])c3ccc(cc3)Cl C13342197 RHF 6-31G(d) (6D,10F) C1 435.008543 |X|Y|Z| 161.720387 38.384232 26.412814 54.732350 21 6 7 16 16 4 1 |36.858105| |13.129169|53.358707| |7.462183|18.937240|36.858105| |5.310714|11.921143|14.851082|53.358707| |5.329682|11.904060|8.895692|19.042354|53.358707| |7.586420|19.055852|8.881758|12.151316|20.168420|36.858105| |6.020572|9.504827|4.957792|6.720891|9.470756|10.845601|388.023441| |3.948748|6.447472|4.002564|6.078344|8.918153|7.056766|74.707899|36.858105| |3.243512|4.875796|3.072771|4.484589|5.856916|4.671508|49.927903|12.501055|36.858105| |3.282052|4.677284|2.881062|4.045906|5.081192|4.259179|48.096319|8.001926|15.924852|73.516695| |2.679787|4.044497|2.669668|3.974043|5.014489|3.737758|34.234891|7.945887|14.123888|14.973168|53.358707| |2.286808|3.348744|2.233295|3.262371|3.933356|2.949826|26.195034|5.050417|7.748303|11.842605|18.182243|36.858105| |2.087680|3.033285|2.041410|2.964946|3.501769|2.617101|22.609338|4.093281|5.624638|9.221989|10.661950|13.755810|36.858105| |1.832778|2.624103|1.780785|2.561508|2.953947|2.208430|18.625980|3.178527|4.095251|7.112256|6.978994|7.871887|13.732659|36.858105| |1.749846|2.486601|1.689415|2.419191|2.769747|2.075506|17.428862|2.922450|3.727579|6.610781|6.180029|6.876299|8.000009|13.734810|36.858105| |1.859203|2.646982|1.790366|2.568149|2.963016|2.225646|18.879848|3.208711|4.175368|7.383035|6.975629|7.916822|6.899958|7.888572|13.748776|36.858105| |2.122836|3.063436|2.053213|2.971941|3.511803|2.640663|22.995860|4.144044|5.798731|9.759482|10.570506|13.716973|7.975777|6.844590|7.969628|13.787776|36.858105| |2.245948|3.244177|2.173602|3.144793|3.714944|2.795294|24.056240|4.249224|5.454776|9.163475|8.542554|6.963501|4.745664|4.199303|4.765006|7.040807|10.862284|448.794386| |1.669529|2.378293|1.628138|2.330926|2.643276|1.969298|16.213409|2.671488|3.247243|5.691093|5.204922|4.961328|7.461237|12.287953|7.444037|4.959841|4.396202|25.127185|36.858105| |1.714685|2.455428|1.684905|2.417945|2.742000|2.035680|16.639574|2.740923|3.262540|5.641899|5.160950|4.585361|6.877027|8.120899|5.276263|4.002067|3.833681|22.849602|15.493062|73.516695| |1.523959|2.154277|1.481115|2.109070|2.364025|1.762189|14.347538|2.312403|2.755429|4.896224|4.305302|3.998084|5.282046|8.122447|6.853711|4.574080|3.828826|22.856762|15.497646|15.148805|73.516695| |6.018756|10.227265|12.899975|10.638475|7.261436|5.310083|25.960791|3.056066|2.486628|4.222264|3.010701|1.904052|1.764333|1.566148|1.494408|1.574086|1.773768|15.032513|1.449232|2.662737|2.366285|36.858105| |4.373135|7.066028|7.712946|8.712157|6.091711|4.191641|21.738009|2.701869|2.235809|3.773860|2.766151|1.766909|1.635877|1.463993|1.407132|1.485843|1.664822|14.236567|1.356180|2.480244|2.226926|13.690778|36.858105| |3.571131|5.318454|5.081036|6.001152|4.613330|3.249217|18.006795|2.263679|1.928564|3.289718|2.412223|1.567079|1.464626|1.325104|1.277477|1.342026|1.486244|12.642770|1.237714|2.261937|2.045286|7.900725|13.781911|36.858105| |3.544173|4.992832|4.485684|5.131822|4.116542|3.001975|17.105790|2.115693|1.827617|3.154988|2.278004|1.491104|1.405324|1.276493|1.227729|1.282058|1.411591|11.889946|1.200058|2.198743|1.986312|6.875193|7.981662|13.769073|36.858105| |4.243679|5.776068|5.041419|5.430111|4.409760|3.327912|18.880007|2.266446|1.951891|3.394099|2.403097|1.567403|1.481346|1.340095|1.282102|1.334888|1.473072|12.314267|1.261039|2.319183|2.080105|7.894940|6.872136|7.915335|13.791532|36.858105| |5.823779|8.263199|7.589306|7.207492|5.651012|4.367159|23.330405|2.707720|2.272957|3.934168|2.753345|1.767834|1.659600|1.484526|1.413572|1.476498|1.646812|13.777023|1.387203|2.556567|2.272322|13.706530|7.954010|6.877704|7.985658|13.757582|36.858105| |2.732066|3.751714|3.179770|3.833595|3.228384|2.355849|14.053647|1.772385|1.566099|2.719230|1.975345|1.311990|1.245526|1.143227|1.103734|1.147870|1.250640|10.496852|1.082395|1.979595|1.803417|4.219221|4.771831|7.034653|10.921707|7.040760|4.772377|448.794386| |17.591548|12.344167|6.043843|6.233745|6.328114|6.329523|39.625110|3.718615|3.141133|5.733845|3.542404|2.243433|2.082746|1.832247|1.734516|1.821110|2.062972|17.129445|1.685860|3.100489|2.732017|5.186268|3.816252|3.242596|3.337696|4.122574|5.544285|21.117335|0.500000| |17.633154|12.489537|5.757596|6.226130|6.682918|7.067804|47.996489|4.188600|3.518462|6.504522|3.871502|2.431242|2.188521|1.920697|1.849223|1.985718|2.280454|19.665304|1.730609|3.131972|2.811207|4.687078|3.715926|3.100476|3.035595|3.483973|4.434228|19.483573|0.300623|0.500000| |17.660012|12.500011|7.044310|6.639279|6.164640|5.723044|32.451067|3.297646|2.773260|4.972351|3.206052|2.043327|1.874944|1.666628|1.602679|1.701588|1.921644|16.426062|1.527524|2.780522|2.498044|6.779091|4.918437|4.083796|4.125897|5.022124|6.882357|24.937310|0.299799|0.301750|0.500000| |3.707280|6.218013|4.037993|6.363294|9.386490|6.685465|56.432554|17.623823|8.811637|10.905898|9.709077|4.700173|4.059767|3.134734|2.806163|2.985415|3.744168|29.318903|2.701340|5.051740|4.119617|3.085450|2.721015|2.281202|2.135742|2.292359|2.741303|14.352259|0.099402|0.104293|0.086860|0.500000| |3.750480|6.234503|4.040979|6.351922|9.331174|6.682787|56.420031|17.618437|8.841919|11.052134|9.580927|4.684848|3.717510|2.967110|2.804195|3.148761|4.079267|36.257971|2.486736|4.471204|3.881253|3.088727|2.803057|2.329826|2.137916|2.250001|2.668789|14.367232|0.094921|0.110745|0.089465|0.302672|0.500000| |2.611777|4.039533|2.735133|4.183200|5.304663|3.762340|31.966718|7.710825|9.434763|10.853777|26.053390|9.168828|6.542833|4.553290|4.043362|4.471278|6.286998|44.176599|3.552768|6.372425|5.271237|2.259190|2.094008|1.818765|1.703617|1.784884|2.043694|11.838267|0.070006|0.075721|0.064256|0.213607|0.207503|0.500000| |2.140873|3.132214|2.112722|3.078359|3.641490|2.709733|23.191168|4.194244|5.487668|8.816930|9.778477|8.917463|17.753402|8.997884|5.691031|4.968907|5.659478|31.395559|7.024401|13.955018|8.650780|1.821459|1.678053|1.500883|1.444795|1.530344|1.719838|10.256137|0.059922|0.061601|0.053176|0.121415|0.102776|0.177225|0.500000| |1.600381|2.258901|1.543416|2.199072|2.485007|1.860430|15.379574|2.510858|3.089486|5.539432|4.921760|4.956782|5.693770|9.009664|17.754004|8.884407|5.653161|31.534640|7.009445|8.639507|13.894240|1.379144|1.304037|1.191958|1.148917|1.197267|1.311200|8.346095|0.044171|0.046841|0.041009|0.067391|0.067323|0.091786|0.125404|0.500000| |1.758241|2.485698|1.688322|2.409718|2.748369|2.064749|17.266737|2.853909|3.568188|6.395619|5.663939|5.644578|4.967144|5.617658|8.874874|17.731517|8.955019|54.208750|4.049238|5.925752|7.026149|1.496730|1.422082|1.290456|1.232119|1.277320|1.404873|8.898007|0.047633|0.052312|0.045067|0.073369|0.079207|0.103831|0.107813|0.212536|0.500000| 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