Version2.1 2020-08-14T18:31:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE NS(=O)(=O)c4ccc(Nc3nc2ncnc(Nc1cccc(Cl)c1)c2s3)cc4 521713 CHEMBL513418 RHF 6-31G(d) (6D,7F) NS(=O)(=O)c4ccc(Nc3nc2ncnc(Nc1cccc(Cl)c1)c2s3)cc4 C01[X(C17H13Cl1N6O2S2)] 117 C1 458 Clc1cccc(c1)Nc1ncnc2c1sc(n2)Nc1ccc(cc1)S(=O)(=O)N Clc1cccc(c1)Nc1ncnc2c1sc(n2)Nc1ccc(cc1)S(=O)(=O)N N[S](=O)(=O)c1ccc(Nc2sc3c(Nc4cccc(Cl)c4)ncnc3n2)cc1 InChIKey=LGNHZHXEPGBZSM-UHFFFAOYSA-N InChI=1S/C17H13ClN6O2S2/c18-10-2-1-3-12(8-10)22-15-14-16(21-9-20-15)24-17(27-14)23-11-4-6-13(7-5-11)28(19,25)26/h1-9H,(H2,19,25,26)(H2,20,21,22,23,24) InChI=1/C17H13ClN6O2S2/c18-10-2-1-3-12(8-10)22-15-14-16(21-9-20-15)24-17(27-14)23-11-4-6-13(7-5-11)28(19,25)26/h1-9H,(H2,19,25,26)(H2,20,21,22,23,24)/f/h22-23H,19H2 NS(=O)(=O)c4ccc(Nc3nc2ncnc(Nc1cccc(Cl)c1)c2s3)cc4 C01[X(C17H13Cl1N6O2S2)] 117 C01 458 Clc1cccc(c1)Nc1ncnc2c1sc(n2)Nc1ccc(cc1)S(=O)(=O)N Cl[C]1[CH][CH][CH][C]([CH]1)N[C]1[N][CH][N][C]2[C]1S[C]([N]2)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N N[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)N[C]2[N][C]3[N][CH][N][C](N[C]4[CH][CH][CH][C](Cl)[CH]4)[C]3S2 InChIKey=LGNHZHXEPGBZSM-UHFFFAOYSA-N InChI=1S/C17H13ClN6O2S2/c18-10-2-1-3-12(8-10)22-15-14-16(21-9-20-15)24-17(27-14)23-11-4-6-13(7-5-11)28(19,25)26/h1-9H,(H2,19,25,26)(H2,20,21,22,23,24) InChI=1/C17H13ClN6O2S2/c18-10-2-1-3-12(8-10)22-15-14-16(21-9-20-15)24-17(27-14)23-11-4-6-13(7-5-11)28(19,25)26/h1-9H,(H2,19,25,26)(H2,20,21,22,23,24)/f/h22-23H,19H2 2757.7098426103 -2382.2023707 1-A 26561.1353 111 347 458 |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| -104.83192 -92.21225 -92.00941 -20.55609 -20.55553 -15.64829 -15.62513 -15.60345 -15.57966 -15.56967 -15.56485 -11.39514 -11.36430 -11.33616 -11.32363 -11.32076 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1.0030 1.0993 5.8066 2.3523 3.2665 2.6683 2.1727 1.5466 1.4141 2.0899 4.6147 4.7027 3.4941 1.8608 1.5959 1.9725 3.4322 2.9592 5.3732 1.9378 1.7848 11.8358 2.4042 3.5652 3.7473 4.9791 5.0051 3.9577 3.6019 6.7729 4.4916 6.4077 11.8529 2.0610 11.1989 5.7932 8.7411 9.9011 7.2259 7.2541 7.3303 7.3647 7.4259 7.4998 7.5030 7.5042 7.7226 7.7512 8.7056 9.6973 9.5169 9.5324 2.3811 0.5175 1.7566 0.5688 0.2254 0.4150 3.2849 0.6036 3.1169 5.6910 23.2237 1.4397 12.9306 0.3234 1.1011 1.7884 3.8086 1.7141 4.7050 2.1377 5.4537 15.2253 0.6112 21.8748 16.7282 9.8522 1.0633 90.0885 4.1733 3.4117 5.1383 81.9521 26.4925 9.5024 0.9541 8.1568 51.0896 138.8705 2.2637 38.6117 4.0744 1.7883 32.2463 72.7645 6.2258 23.9495 3.0121 163.6131 55.5889 10.7552 8.4145 77.8428 26.1847 4.1863 32.6860 19.4541 181.3395 206.5220 29.6956 12.9945 21.5380 7.2423 0.9502 3.9246 1.4079 1.3932 0.7325 46.6746 29.8993 70.9186 65.5281 7.7481 43.1240 12.2813 67.2821 419.2346 63.3976 18.1444 28.5941 8.5512 8.2265 152.1871 374.8158 204.2416 10.0485 80.0104 253.0189 38.3349 10.7030 50.1530 364.7447 1243.6033 219.5575 48.1477 328.9223 1130.9871 609.4570 580.2328 42.5891 56.8887 202.7939 8.5341 15.8446 385.1835 15.1124 14.7486 3.4068 36.5622 5.6430 1.0125 0.2421 0.2043 9.0048 79.6215 64.6164 51.6881 30.0328 2.5939 0.8435 0.7354 2.8677 0.7739 2.1550 1.5753 1.6377 0.8093 3.9010 2.1046 1.1333 1.0081 2.4947 1.1972 1.7796 3.9417 1.6736 0.8686 0.9026 1.1198 1.6737 1.4901 3.5049 1.3507 6.7112 0.1546 6.0861 0.9929 1.4808 0.7198 1.2172 2.5502 5.6598 1.0706 2.0955 5.6724 8.4987 0.6851 3.0863 0.5902 5.0000 13.4582 4.6924 0.5027 3.9158 1.8900 20.2252 3.4945 7.4010 5.1642 0.2365 8.8025 12.6357 2.5148 6.4092 4.2883 2.3004 2.0810 2.2850 3.3737 63.7006 1.1689 6.9169 1.0192 0.9015 1.8691 51.7249 28.7879 11.2381 2.6796 9.6545 4.3957 10.2700 8.6071 47.4099 88.5756 7.0617 26.8460 3.0739 91.1766 105.0017 115.0375 24.5233 7.0144 5.1857 2.7064 128.7307 143.5903 5.7337 114.7793 80.4258 1.9104 31.1946 97.7719 14.8413 137.2978 19.9843 10.1588 39.0592 19.2548 70.0554 706.8096 7.3322 65.0611 74.7791 62.1246 147.2818 156.9657 99.8387 54.8083 58.8519 59.0602 136.6018 75.5139 94.0157 81.1893 0.7301 0.7497 0.7122 0.7456 0.6369 0.7500 0.5211 0.7500 0.4895 0.5481 0.3934 0.6913 0.7463 0.5366 0.7492 0.3731 0.7338 0.7478 0.6118 0.2728 0.7090 0.4938 0.5820 0.7178 0.7500 0.3463 0.2104 0.2625 0.6217 0.6212 0.7483 0.7225 0.6684 0.1952 0.6665 0.3878 0.3504 0.6054 0.5953 0.3206 0.5921 0.4413 0.3170 0.2545 0.7452 0.4602 0.3487 0.0475 0.5314 0.1587 0.4860 0.5889 0.4138 0.3234 0.7262 0.6419 0.6314 0.5447 0.4147 0.6713 0.4591 0.1565 0.7475 0.3091 0.7488 0.7331 0.7452 0.2680 0.2472 0.4646 0.5106 0.7358 0.6622 0.2708 0.7160 0.1709 0.2377 0.4158 0.2246 0.4528 0.2510 0.2132 0.2618 0.5149 0.2485 0.3240 0.4925 0.3669 0.2831 0.5834 0.3456 0.5154 0.1923 0.2927 0.3608 0.6444 0.4474 0.5479 0.4974 0.5885 0.5465 0.4167 0.3912 0.1031 0.3520 0.4915 0.3133 0.2695 0.2352 0.2339 0.3315 0.2047 0.1965 0.1466 0.7176 0.1508 0.1515 0.8440 0.8570 0.8319 0.8543 0.7782 0.8571 0.6852 0.8571 0.6572 0.7081 0.5647 0.8175 0.8547 0.6984 0.8566 0.5435 0.8465 0.8557 0.7592 0.4286 0.8297 0.6612 0.7358 0.8357 0.8571 0.5145 0.3477 0.4158 0.7667 0.7663 0.8560 0.8389 0.8013 0.3266 0.7998 0.5589 0.5189 0.7542 0.7463 0.4855 0.7438 0.6123 0.4814 0.4057 0.8540 0.6303 0.5171 0.0906 0.6940 0.2740 0.6541 0.7412 0.5854 0.4888 0.8414 0.7819 0.7741 0.7052 0.5863 0.8033 0.6293 0.2706 0.8555 0.4723 0.8564 0.8460 0.8540 0.4227 0.3964 0.6344 0.6760 0.8478 0.7967 0.4261 0.8345 0.2918 0.3841 0.5873 0.3668 0.6234 0.4012 0.3515 0.4150 0.6798 0.3981 0.4894 0.6600 0.5368 0.4412 0.7369 0.5137 0.6803 0.3225 0.4528 0.5303 0.7837 0.6182 0.7079 0.6644 0.7410 0.7068 0.5882 0.5624 0.1869 0.5207 0.6590 0.4772 0.4246 0.3809 0.3791 0.4980 0.3399 0.3285 0.2558 0.8356 0.2620 0.2631 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 7 16 8 8 6 6 6 6 7 6 7 6 7 6 7 6 7 6 6 6 6 6 17 6 6 16 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 12.00000 31.97207 12.00000 12.00000 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 3194.7103 47813.4507 50311.2228 0.99998 -0.00548 0.00319 0.00547 0.99998 0.00375 -0.00321 -0.00373 0.99999 1 0.02711 0.00181 0.00172 0.56492 0.03775 0.03587 12.54 18.63 23.67 51.56 56.41 58.41 112.18 121.71 176.51 209.41 218.33 233.63 240.86 288.90 318.58 348.93 359.25 380.08 429.85 431.67 479.03 560.88 577.51 585.07 593.45 653.42 657.43 665.65 695.15 705.35 711.44 721.19 782.62 831.63 838.63 850.09 873.03 897.11 909.17 971.05 982.29 994.76 1021.84 1072.60 1087.24 1089.75 1115.84 1119.87 1150.34 1206.74 1275.15 1286.84 1289.74 1313.93 1331.09 1352.69 1397.17 1408.47 1416.41 1470.98 1474.17 1564.05 1567.73 1597.51 1604.87 1622.82 1624.07 1693.32 1713.10 1729.19 1730.59 1749.01 1755.24 1758.85 1768.46 1818.46 1860.74 1869.15 1889.81 1896.54 1903.28 1991.16 2020.71 2078.39 2098.51 2103.64 2125.80 2137.02 2205.56 2251.80 2263.38 2316.17 2386.82 2414.52 2436.09 2475.59 2512.97 2537.97 2546.40 2572.29 2589.60 2598.71 2604.27 2629.45 4832.30 4859.21 4865.38 4885.17 4903.97 4907.53 4912.28 4980.46 4989.26 5402.69 5565.66 5568.99 5575.14 0.315683 0.338414 0.339358 0.257685 -2381.886688 -2381.863957 -2381.863012 -2381.944686 2.739359D-04 MUNgauss RevisionA2.0 retrievium 14-Aug-2020 DUDE NS(=O)(=O)c4ccc(Nc3nc2ncnc(Nc1cccc(Cl)c1)c2s3)cc4 521713 CHEMBL513418 RHF 6-31G(d) (6D,10F) C1 432.022995 |X|Y|Z| 40.542478 18.145275 156.806274 48.679461 23 6 7 16 17 5 1 |53.358707| |15.701690|388.023441| |10.351727|94.664123|73.516695| |10.561769|94.647097|13.571031|73.516695| |9.607197|76.868643|13.110640|13.034088|36.858105| |7.225681|49.587291|11.629156|8.896833|13.784790|36.858105| |5.432742|33.633545|7.894061|6.837212|7.920988|13.744029|36.858105| |4.990820|29.899859|6.581525|6.556785|6.881317|7.959344|13.717023|36.858105| |3.965352|22.838611|5.187752|5.204142|4.568819|5.135472|7.724017|13.569359|53.358707| |3.444007|19.566832|4.624067|4.437161|3.677892|4.305909|6.256136|7.638525|19.165098|36.858105| |3.408656|19.394407|4.740033|4.304642|3.572036|4.430800|6.439957|6.341772|11.052116|14.938660|53.358707| |2.903920|16.262708|4.023607|3.668512|2.843794|3.388677|4.420186|4.380869|7.414666|8.724962|18.868176|36.858105| |2.733542|15.233716|3.856566|3.419599|2.581259|3.090673|3.821189|3.578002|5.544238|5.552171|10.984893|14.361203|53.358707| |2.406408|13.283942|3.357785|3.025395|2.197610|2.551003|3.039498|2.926856|4.539196|4.339927|7.397074|8.598965|19.809293|36.858105| |2.241629|12.315634|3.074130|2.843352|2.030364|2.300994|2.725796|2.726956|4.341339|4.122537|6.391239|7.095551|10.936335|14.379275|53.358707| 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|2.186507|11.945259|2.884754|2.827004|1.987045|2.155069|2.555498|2.784394|4.728623|4.300818|5.437822|4.888174|5.590253|4.465842|8.127451|9.512295|26.079281|9.384403|5.797621|4.326599|4.094615|4.946451|30.527952|7.658391|7.541967|48.105106|2.442997|2.087895|0.043652|0.041815|0.056063|0.075472|0.097469|0.102038|0.500000| |1.870537|10.258422|2.559322|2.414819|1.647841|1.813988|2.072792|2.101228|3.268083|2.874663|4.139325|3.859995|5.544144|5.411906|10.707349|6.554060|9.522660|8.910432|17.829685|8.927892|5.631370|4.972150|27.432765|5.645870|4.493124|24.063746|1.851559|1.661450|0.037959|0.035828|0.049085|0.062963|0.064297|0.142078|0.144640|0.500000| |1.596110|8.667011|2.161284|2.059649|1.363365|1.473578|1.641139|1.666279|2.530686|2.125864|2.992506|2.598695|3.686383|3.283192|5.476269|3.686354|5.654215|5.663680|8.969290|17.723132|8.951834|5.691514|31.633496|4.975407|2.909568|17.386245|1.509826|1.377300|0.032435|0.030857|0.040063|0.048866|0.050618|0.091376|0.098896|0.216375|0.500000| |1.498257|8.058432|1.988668|1.929473|1.262365|1.343700|1.487193|1.534656|2.333822|1.918795|2.622240|2.205201|3.010055|2.546287|4.151161|3.034276|4.918681|4.928733|5.614923|8.869611|17.757424|8.917357|53.643673|5.636885|2.508194|15.975484|1.415049|1.290626|0.030337|0.029143|0.036260|0.043540|0.047554|0.068987|0.092802|0.123853|0.214388|0.500000| |1.882446|10.115306|2.444277|2.414816|1.636567|1.740744|1.990792|2.141299|3.444923|2.904810|3.751030|3.180575|3.957984|3.218158|5.541862|4.928793|10.008894|8.876636|5.633887|4.976179|5.644515|8.951378|54.277099|17.730541|4.070210|27.574422|1.952729|1.716297|0.037722|0.036388|0.045782|0.057848|0.071973|0.079615|0.231254|0.123928|0.107925|0.124315|0.500000| 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