Version2.1 2021-01-07T07:43:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 22-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(=O)NS(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)c2ccc(o2)c3ccc(cc3Cl)Cl C14274129 RHF 6-31G(d) (6D,7F) CC(=O)NS(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)c2ccc(o2)c3ccc(cc3Cl)Cl C01[X(C20H15Cl2N3O5S2)] 135 C1 526 S=C(NC(=O)c1ccc(o1)c1ccc(cc1Cl)Cl)Nc1ccc(cc1)S(=O)(=O)NC(=O)C S=C(NC(=O)c1ccc(o1)c1ccc(cc1Cl)Cl)Nc1ccc(cc1)S(=O)(=O)NC(=O)C CC(=O)N[S](=O)(=O)c1ccc(NC(=S)NC(=O)c2oc(cc2)c3ccc(Cl)cc3Cl)cc1 InChIKey=RVPMLMMWCAHFCH-UHFFFAOYSA-N InChI=1S/C20H15Cl2N3O5S2/c1-11(26)25-32(28,29)14-5-3-13(4-6-14)23-20(31)24-19(27)18-9-8-17(30-18)15-7-2-12(21)10-16(15)22/h2-10H,1H3,(H,25,26)(H2,23,24,27,31) InChI=1/C20H15Cl2N3O5S2/c1-11(26)25-32(28,29)14-5-3-13(4-6-14)23-20(31)24-19(27)18-9-8-17(30-18)15-7-2-12(21)10-16(15)22/h2-10H,1H3,(H,25,26)(H2,23,24,27,31)/f/h23-25H CC(=O)NS(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)c2ccc(o2)c3ccc(cc3Cl)Cl C01[X(C20H15Cl2N3O5S2)] 135 C01 526 S=C(NC(=O)c1ccc(o1)c1ccc(cc1Cl)Cl)Nc1ccc(cc1)S(=O)(=O)NC(=O)C CC(=O)NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=S)NC(=O)C1=[CH][CH]=C(O1)[C]1[CH][CH][C]([CH][C]1Cl)Cl CC(=O)N[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NC(=S)NC(=O)c2oc(cc2)[C]3[CH][CH][C](Cl)[CH][C]3Cl InChIKey=RVPMLMMWCAHFCH-UHFFFAOYSA-N InChI=1S/C20H15Cl2N3O5S2/c1-11(26)25-32(28,29)14-5-3-13(4-6-14)23-20(31)24-19(27)18-9-8-17(30-18)15-7-2-12(21)10-16(15)22/h2-10H,1H3,(H,25,26)(H2,23,24,27,31) InChI=1/C20H15Cl2N3O5S2/c1-11(26)25-32(28,29)14-5-3-13(4-6-14)23-20(31)24-19(27)18-9-8-17(30-18)15-7-2-12(21)10-16(15)22/h2-10H,1H3,(H,25,26)(H2,23,24,27,31)/f/h23-25H 3560.8680947826 -3017.6772922 1-A 31592.1432 131 395 526 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.85421 -104.85175 -92.22492 -91.89486 -20.67192 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436.6926 455.4525 466.4011 478.8143 492.9741 503.0144 508.8160 542.8756 565.3831 596.6344 597.9544 607.1214 613.9173 638.3482 650.8218 662.6111 673.4953 692.0709 693.9521 712.4494 738.4349 753.3603 764.6445 814.1850 817.2490 822.9711 841.3886 879.9884 917.0071 937.7699 938.3406 938.9130 953.5908 961.7084 971.0110 1014.7935 1018.4238 1031.8765 1041.2930 1081.5969 1093.5078 1098.9059 1104.0587 1108.3033 1116.3743 1121.5148 1145.8737 1170.5132 1196.4284 1200.9187 1206.7737 1214.1602 1222.8594 1228.0644 1268.9298 1284.3823 1291.8823 1310.9781 1325.0544 1348.9705 1359.7128 1378.7226 1380.9315 1386.6251 1404.8511 1441.6191 1461.2583 1479.9579 1507.6059 1540.9056 1551.6042 1562.3221 1600.7549 1623.8835 1628.2079 1646.6606 1677.6475 1694.8744 1715.1353 1743.3034 1750.7823 1790.1139 1796.3851 1806.7150 1822.3231 2010.3922 2021.7126 3220.2241 3282.7759 3341.8915 3373.7637 3399.5428 3410.0666 3415.6488 3422.5507 3433.4265 3437.1067 3466.2790 3481.9677 3837.1222 3844.3019 3851.3181 8.0518 8.6878 11.4081 9.9662 6.7886 6.5693 5.9396 10.3574 2.6628 3.7002 2.9523 2.4795 4.1340 8.1144 7.7886 8.8364 12.3984 8.7770 6.2798 8.5056 10.9155 14.6701 7.2419 7.2941 13.3074 8.3450 9.0516 5.0176 5.9238 6.7284 6.5188 5.5588 5.0507 10.1683 2.8421 1.2609 1.5092 4.6340 7.0883 3.5957 3.8496 6.4002 2.6801 4.0931 1.7624 6.1321 4.5248 4.6984 3.0479 5.1015 6.4978 6.3654 6.1127 7.2889 5.1514 5.3653 4.2391 5.7317 4.7611 6.7243 8.8347 3.7015 1.3062 1.5296 3.0295 1.4139 2.0093 6.4913 1.4248 6.9608 1.4400 5.9564 6.0923 1.3708 1.3582 1.6480 1.5782 2.3959 1.5649 4.2146 1.7753 3.6700 3.4109 2.1969 4.0927 3.0909 3.0255 5.3549 1.8182 3.1603 1.2209 3.2370 2.3812 1.8332 4.2916 3.5201 3.1165 1.5457 4.0137 1.5275 11.1271 2.9317 3.2327 1.2842 2.5974 1.2962 1.0513 1.3540 2.5662 2.0498 1.9219 4.7474 2.8478 3.3574 4.0083 5.5428 5.0043 6.0262 10.5605 10.5591 1.0393 1.1023 1.1023 1.0924 1.0900 1.0915 1.0965 1.0944 1.0956 1.0948 1.0978 1.1014 1.0772 1.0792 1.0771 0.0003 0.0009 0.0012 0.0039 0.0042 0.0060 0.0077 0.0216 0.0061 0.0114 0.0128 0.0149 0.0283 0.0715 0.0798 0.1409 0.2180 0.1655 0.1340 0.1949 0.2920 0.4369 0.2664 0.2805 0.6247 0.4860 0.6244 0.3553 0.4770 0.5627 0.5910 0.5556 0.5283 1.1425 0.3474 0.1616 0.2039 0.6635 1.0567 0.5485 0.6684 1.2054 0.5621 0.8623 0.3827 1.3617 1.0863 1.1725 0.7884 1.3634 1.8337 1.8061 1.8281 2.3417 1.7226 1.8483 1.6557 2.2555 1.8999 2.8047 4.0308 1.8339 0.6768 0.7935 1.5735 0.7575 1.0949 3.6060 0.8645 4.2537 0.9034 3.8052 4.1992 0.9657 0.9663 1.1835 1.1422 1.7593 1.1597 3.2605 1.4331 3.0952 2.8983 1.8850 3.5548 2.7232 2.6884 5.0802 1.7672 3.1076 1.2363 3.3485 2.5530 1.9969 4.8064 3.9550 3.5305 1.7973 4.9147 1.9217 14.3592 3.9259 4.5224 1.8215 3.7353 1.9569 1.6333 2.1148 4.0997 3.3991 3.2528 8.2282 5.0993 6.0635 7.5678 10.5385 9.6244 11.7909 25.1476 25.4283 6.3498 6.9988 7.2533 7.3261 7.4222 7.4786 7.5368 7.5529 7.6097 7.6201 7.7717 7.8677 9.3444 9.3967 9.4133 1.6021 0.6210 0.6765 2.2632 0.1832 1.7422 0.9420 3.8651 6.7409 0.8908 2.5808 3.8333 3.7627 0.6787 3.8579 1.9995 0.3358 5.8297 0.3137 2.7737 1.7704 0.8339 3.0660 3.8446 2.0930 0.1695 5.0186 4.3590 5.0292 37.2763 3.7482 6.4702 3.7085 1.9684 3.0230 94.9060 110.2720 9.5104 3.6230 2.8124 63.2528 7.8300 73.4337 83.6405 65.9761 7.0371 5.7167 18.2623 10.9881 78.1861 16.6211 25.8700 172.4493 1.1946 9.1871 51.7061 0.0747 11.8740 14.0816 37.9595 47.4949 18.4702 59.6864 84.0508 186.3639 8.3033 15.1431 86.3249 15.9716 25.8995 0.8927 12.3281 18.7629 8.2974 0.7814 84.9174 7.8643 11.5193 29.6702 72.7188 9.3487 49.8520 6.8434 22.9974 17.0845 52.0635 85.2024 340.8729 26.6052 35.7511 11.2596 501.3899 163.5755 67.5447 67.1304 206.8522 242.6378 15.0710 355.4079 139.9849 149.2820 10.6905 43.0807 17.1082 71.4092 211.9839 9.7454 184.0235 176.2098 4.6541 832.7937 28.1276 266.6180 122.6820 32.0403 78.7778 67.3712 57.7683 238.9855 409.0072 4.8253 10.2469 5.7210 11.1424 3.2383 0.1680 3.3387 0.4315 2.0278 2.2193 0.7077 2.3326 19.9711 106.9252 89.1109 1.2014 1.8885 3.7881 2.0058 1.5476 1.4818 6.9350 0.4101 1.1056 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6 6 6 6 7 6 16 7 6 8 6 6 6 6 8 6 6 6 6 6 6 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 1.00783 1.00783 12160.7382 49465.4057 59638.5444 0.99992 -0.01199 -0.00335 0.01200 0.99992 0.00429 0.00330 -0.00433 0.99999 1 0.00712 0.00175 0.00145 0.14841 0.03648 0.03026 11.04 19.45 19.60 37.04 46.66 56.71 67.37 85.51 89.92 103.92 123.44 145.35 155.06 175.96 189.73 236.67 248.56 257.43 273.83 283.74 306.59 323.47 359.48 367.56 406.13 452.34 492.32 498.75 531.90 542.08 564.38 592.58 606.20 628.30 655.29 671.05 688.91 709.28 723.73 732.07 781.08 813.46 858.42 860.32 873.51 883.29 918.44 936.39 953.35 969.01 995.74 998.44 1025.06 1062.44 1083.92 1100.15 1171.43 1175.84 1184.07 1210.57 1266.11 1319.37 1349.24 1350.06 1350.89 1372.00 1383.68 1397.07 1460.06 1465.28 1484.64 1498.19 1556.18 1573.31 1581.08 1588.49 1594.60 1606.21 1613.61 1648.66 1684.11 1721.39 1727.85 1736.28 1746.91 1759.42 1766.91 1825.71 1847.94 1858.73 1886.21 1906.46 1940.87 1956.32 1983.67 1986.85 1995.04 2021.27 2074.17 2102.42 2129.33 2169.11 2217.02 2232.41 2247.83 2303.13 2336.41 2342.63 2369.18 2413.76 2438.55 2467.70 2508.22 2518.99 2575.57 2584.60 2599.46 2621.92 2892.51 2908.79 4633.18 4723.18 4808.24 4854.09 4891.18 4906.33 4914.36 4924.29 4939.93 4945.23 4987.20 5009.77 5520.76 5531.09 5541.19 0.355203 0.383508 0.384452 0.288661 -3017.322089 -3017.293784 -3017.292840 -3017.388631 3.212846D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE CC(=O)NS(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)c2ccc(o2)c3ccc(cc3Cl)Cl C14274129 RHF 6-31G(d) (6D,10F) C1 510.983020 |X|Y|Z| 158.012782 76.961904 26.475198 68.538681 21 6 7 8 18 2 1 |36.858105| |12.618573|36.858105| |7.978326|16.011159|73.516695| |7.852906|13.774641|15.028583|53.358707| |4.725100|6.997952|11.202046|15.529386|388.023441| |3.980502|5.080340|7.850686|10.743044|94.749841|73.516695| |4.256860|6.095570|10.973552|10.266419|95.261130|13.631832|73.516695| |3.992414|5.639158|10.322365|9.503067|76.918887|12.989530|13.057037|36.858105| |3.480130|4.457070|7.765814|7.435890|49.703014|11.460414|8.846363|13.718932|36.858105| |2.963504|3.622141|6.570472|5.522738|33.770131|7.839374|6.828435|7.956034|13.811594|36.858105| |2.820507|3.462381|6.651221|4.967458|30.002313|6.566673|6.575063|6.916922|7.962569|13.706339|36.858105| |3.070553|3.932091|8.039394|5.460015|33.808953|6.824815|7.854070|7.994517|6.879254|7.910187|13.734938|36.858105| |3.664543|5.088689|10.638788|7.292147|49.730423|8.818584|11.493771|13.771196|7.894283|6.834698|7.926808|13.776848|36.858105| 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|1.572765|1.716331|3.207668|2.349137|12.918508|3.079059|3.060635|2.183053|2.356685|2.837034|3.188267|2.788874|2.327107|5.674181|5.099495|29.032927|10.846754|12.878491|14.581333|36.858105| |1.417407|1.531582|2.848421|2.095301|11.474190|2.755327|2.736801|1.896072|2.030368|2.378467|2.610812|2.339304|2.004527|4.398127|3.816626|23.638371|7.026824|7.452577|11.477626|14.206756|36.858105| |1.387596|1.484107|2.759779|2.010666|10.847504|2.596332|2.589564|1.774604|1.885793|2.179616|2.380424|2.164830|1.875467|3.930367|3.229638|19.784831|5.725354|5.184229|7.884683|8.605081|13.318946|36.858105| |1.512682|1.618945|3.023377|2.177133|11.651500|2.765124|2.768083|1.925304|2.046105|2.386261|2.637780|2.388986|2.047327|4.431291|3.536136|20.613404|6.434867|5.317116|7.520579|8.733558|8.558074|14.127702|36.858105| 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|1.298635|1.354155|2.488766|1.817439|9.538575|2.295947|2.266463|1.520677|1.610390|1.807323|1.909295|1.762536|1.578448|2.985473|2.310434|14.556379|3.726271|2.940012|4.659352|3.755332|4.160505|5.843752|6.021858|7.718424|6.934323|4.745356|4.227262|4.812517|7.152868|10.947791|448.794386| |1.494027|1.520912|2.829170|1.962722|9.927362|2.331443|2.381298|1.555176|1.589795|1.727846|1.846689|1.790276|1.639007|2.758408|1.954394|12.018852|2.962743|2.106781|3.332596|2.394227|2.319614|2.706989|3.176128|5.089669|4.208045|4.785162|7.041716|10.971607|7.066516|4.780899|28.634272|448.794386| |17.645832|8.988119|13.421621|7.797984|28.050629|5.907482|6.608792|3.548441|3.112329|2.748355|2.690104|2.953480|3.427849|3.191890|2.022500|13.319810|2.547395|1.647309|2.747521|1.564669|1.412369|1.392181|1.523967|2.944447|1.560099|1.708809|1.726262|1.585269|1.464653|1.455504|10.538926|12.503967|0.500000| |17.556209|8.910498|11.102202|9.427884|31.593379|6.917332|7.404441|3.557138|3.113683|2.648089|2.513606|2.728781|3.252498|2.948763|1.902797|12.894672|2.369161|1.545521|2.610652|1.455156|1.320658|1.291219|1.397068|2.698195|1.413196|1.524304|1.523817|1.410795|1.321217|1.322868|9.715074|11.070165|0.299597|0.500000| |17.560583|8.854294|10.845830|9.709415|31.317908|6.980335|6.699602|3.861636|3.548686|3.032553|2.815273|2.961589|3.442580|3.294667|2.103986|14.082326|2.617479|1.687777|2.821143|1.592148|1.434529|1.406768|1.536056|2.980248|1.560929|1.687667|1.688811|1.561105|1.459190|1.459941|10.670343|12.205962|0.299112|0.301050|0.500000| |7.445157|9.165313|10.784728|25.966394|60.195494|14.090977|10.550323|5.559891|4.868048|3.682406|3.234739|3.415173|4.298745|3.592469|2.307929|16.060056|2.768982|1.780944|3.024871|1.636289|1.468697|1.411897|1.522617|2.992538|1.510660|1.610641|1.573808|1.449269|1.374294|1.400130|10.358030|11.111108|0.146906|0.198362|0.209613|0.500000| |3.429912|4.217633|6.963250|7.407285|47.438736|13.153418|8.175804|8.907448|17.755522|8.942187|5.656707|4.958414|5.633145|5.668967|3.651882|26.926223|4.013639|2.487607|4.237404|2.173305|1.898228|1.769460|1.905296|3.881522|1.826596|1.913197|1.798768|1.637645|1.580073|1.657985|12.349410|12.094980|0.083593|0.086743|0.099705|0.145003|0.500000| |2.667891|3.129116|5.565208|4.748572|27.899891|6.866562|5.735886|5.656790|8.943902|17.791418|8.905049|5.638511|4.937814|9.650366|6.334244|45.355978|6.231309|3.586933|5.929578|2.984342|2.497739|2.274146|2.479372|5.282254|2.310467|2.395280|2.174389|1.950343|1.899862|2.044800|15.149331|13.934036|0.069005|0.066864|0.077160|0.091196|0.215379|0.500000| |2.804954|3.492017|7.301816|4.671031|27.906195|5.730090|6.873988|5.672166|4.955529|5.634006|8.912726|17.718756|8.941012|9.945042|5.092417|29.009695|5.771389|3.352696|5.465149|2.889246|2.420699|2.245505|2.485267|5.267525|2.371778|2.634753|2.413506|2.065968|1.928164|2.039127|14.448332|14.866895|0.076729|0.069813|0.074404|0.082158|0.107623|0.124057|0.500000| |3.767295|5.317421|12.044669|7.167318|47.413749|8.142161|13.134790|8.927123|5.632675|4.937133|5.639147|8.904550|17.782011|5.714693|3.349593|21.828185|3.876000|2.400932|4.047346|2.133794|1.862079|1.755436|1.908462|3.875652|1.858271|2.031811|1.931267|1.707732|1.598764|1.656858|11.969951|12.719906|0.099401|0.094102|0.094650|0.115647|0.124121|0.107352|0.214795|0.500000| |2.390255|2.786816|5.447588|3.778220|21.316041|4.745968|4.955002|4.120469|4.355993|5.882534|9.368819|7.474841|4.889764|26.011134|9.504179|38.566532|11.169938|5.246688|7.666964|4.337160|3.332470|3.037112|3.510746|8.165089|3.238548|3.602828|3.095687|2.574653|2.425299|2.652725|18.410828|17.628758|0.065661|0.059447|0.066157|0.069694|0.099634|0.147946|0.221188|0.114988|0.500000| |1.966229|2.194987|4.150113|2.997482|16.530265|3.853329|3.841340|2.956793|3.248387|4.203575|5.114950|4.145138|3.218377|11.084998|9.399464|38.448953|26.012001|9.429590|10.851992|7.852687|5.064550|4.437056|5.404494|15.472430|4.491503|4.669831|3.644788|3.028564|2.967420|3.455003|23.875770|19.593500|0.054171|0.049614|0.055355|0.057074|0.079984|0.121185|0.118075|0.079033|0.249928|0.500000| 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