Version2.4 2021-04-30T15:03:50Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 30-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc(c1)NC(=S)Nc2cc(nc(c2)Cl)Cl C58839481 RHF 6-31G(d) (6D,7F) Cc1cccc(c1)NC(=S)Nc2cc(nc(c2)Cl)Cl C01[X(C13H11Cl2N3S1)] 84 C1 319 S=C(Nc1cc(Cl)nc(c1)Cl)Nc1cccc(c1)C S=C(Nc1cc(Cl)nc(c1)Cl)Nc1cccc(c1)C Cc1cccc(NC(=S)Nc2cc(Cl)nc(Cl)c2)c1 InChIKey=CXDPFUSCDLUTCE-UHFFFAOYSA-N InChI=1S/C13H11Cl2N3S/c1-8-3-2-4-9(5-8)16-13(19)17-10-6-11(14)18-12(15)7-10/h2-7H,1H3,(H2,16,17,18,19) InChI=1/C13H11Cl2N3S/c1-8-3-2-4-9(5-8)16-13(19)17-10-6-11(14)18-12(15)7-10/h2-7H,1H3,(H2,16,17,18,19)/f/h16-17H Cc1cccc(c1)NC(=S)Nc2cc(nc(c2)Cl)Cl C01[X(C13H11Cl2N3S1)] 84 C01 319 S=C(Nc1cc(Cl)nc(c1)Cl)Nc1cccc(c1)C S=[C]([NH][C]1[CH][CH][CH][C]([CH]1)C)N[C]1[CH][C]([N][C]([CH]1)Cl)Cl C[C]1[CH][CH][CH][C]([CH]1)NC(=S)N[C]2[CH][C](Cl)[N][C](Cl)[CH]2 InChIKey=CXDPFUSCDLUTCE-UHFFFAOYSA-N InChI=1S/C13H11Cl2N3S/c1-8-3-2-4-9(5-8)16-13(19)17-10-6-11(14)18-12(15)7-10/h2-7H,1H3,(H2,16,17,18,19) InChI=1/C13H11Cl2N3S/c1-8-3-2-4-9(5-8)16-13(19)17-10-6-11(14)18-12(15)7-10/h2-7H,1H3,(H2,16,17,18,19)/f/h16-17H 1630.7412433763 -1978.5182132 1-A 10451.4926 80 239 319 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83706 -104.83091 -91.88931 -15.64546 -15.63174 -15.59309 -11.40180 -11.36048 -11.35701 -11.33869 -11.29086 -11.26916 -11.26127 -11.25419 -11.24455 -11.24444 -11.24267 -11.24046 -11.23279 -10.57111 -10.56495 -8.90116 -8.04052 -8.03704 -8.03696 -8.03437 -8.03088 -8.03078 -6.58461 -6.58157 -6.58050 -1.35994 -1.32712 -1.26828 -1.17606 -1.16817 -1.11770 -1.11596 -1.05887 -1.03535 -1.02045 -0.99623 -0.95051 -0.90695 -0.87622 -0.84504 -0.82895 -0.79516 -0.77927 -0.74395 -0.71661 -0.70795 -0.69203 -0.67273 -0.66094 -0.62953 -0.62069 -0.61393 -0.61000 -0.59539 -0.58838 -0.58316 -0.55798 -0.54873 -0.52885 -0.51688 -0.51393 -0.51254 -0.50288 -0.48189 -0.47022 -0.46009 -0.45433 -0.44755 -0.38422 -0.35892 -0.34923 -0.34383 -0.33153 -0.32076 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08532 0.10852 0.12047 0.13315 0.15476 0.18008 0.18618 0.22342 0.22877 0.24590 0.25743 0.25981 0.27801 0.28604 0.29715 0.31318 0.31776 0.32007 0.33127 0.33720 0.36946 0.39059 0.39099 0.40699 0.41868 0.42703 0.44264 0.45007 0.47029 0.47503 0.49407 0.50594 0.51580 0.52804 0.53932 0.56009 0.57464 0.57985 0.59387 0.59917 0.60657 0.62659 0.62917 0.63644 0.63905 0.65344 0.66990 0.68888 0.71490 0.71924 0.72081 0.73544 0.73911 0.75168 0.75941 0.76302 0.77031 0.78696 0.79359 0.79924 0.80902 0.81732 0.82117 0.83070 0.84138 0.84677 0.86379 0.87065 0.87769 0.89437 0.90062 0.90681 0.91524 0.93991 0.94275 0.95933 0.97144 0.99568 1.00171 1.02166 1.03369 1.04526 1.04745 1.05234 1.06311 1.06482 1.07237 1.08851 1.09023 1.09829 1.10113 1.10332 1.11058 1.12786 1.13414 1.14065 1.14276 1.14828 1.15080 1.16035 1.16229 1.17238 1.17581 1.18530 1.19546 1.20165 1.21350 1.21998 1.23452 1.23966 1.24680 1.26619 1.28291 1.30218 1.31222 1.34096 1.35963 1.36595 1.37393 1.39278 1.39575 1.41574 1.42558 1.43138 1.43704 1.43870 1.45415 1.47872 1.49447 1.51157 1.54536 1.59856 1.60644 1.62013 1.64673 1.68983 1.70549 1.71125 1.72230 1.73190 1.73510 1.74187 1.75950 1.76548 1.77306 1.78506 1.81169 1.85486 1.86821 1.90354 1.91804 1.95617 1.99271 2.07318 2.08638 2.09453 2.10326 2.11856 2.12792 2.15425 2.16391 2.17748 2.18721 2.19224 2.20393 2.21240 2.25127 2.28721 2.29581 2.36328 2.37561 2.40776 2.41121 2.41933 2.42655 2.44138 2.47726 2.48668 2.49155 2.50693 2.51723 2.53851 2.55079 2.57779 2.59395 2.59644 2.61391 2.62017 2.65310 2.68078 2.69030 2.71870 2.74657 2.75842 2.76492 2.78820 2.83675 2.88796 2.90486 2.94779 2.95369 3.00184 3.01157 3.02313 3.04037 3.08249 3.09419 3.11038 3.11977 3.13882 3.16998 3.19067 3.22923 3.26759 3.36299 3.44159 3.49392 3.54807 3.76347 3.82801 4.39156 4.39685 4.44623 4.46657 4.48327 4.52591 4.53728 4.56993 4.61349 4.63560 4.64924 4.65610 4.71452 4.77653 4.79148 4.81234 4.85237 5.05896 5.16208 11.04991 5.9645 -4.1142 3.9139 8.2353 |XX|YY|ZZ|XY|XZ|YZ| -139.9250 -129.2032 -130.0560 1.4412 2.3079 1.6916 |XX|YY|ZZ|XY|XZ|YZ| -6.8636 3.8582 3.0054 1.4412 2.3079 1.6916 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 231.3039 -8.7493 9.2176 -10.3120 2.0185 -2.2839 8.0806 -9.0471 5.6807 16.1069 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -11767.8167 -1574.0431 -604.6635 140.6563 -48.2458 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25.6584 8.8537 0.8680 4.4333 20.0929 60.0938 6.3019 1.5378 0.9985 3.0940 3.0736 2.2648 3.2647 2.3056 0.5093 1.3485 3.0544 1.5528 0.7725 5.4009 2.5481 1.1721 2.2267 9.0840 0.8231 2.5443 1.2897 0.5704 4.0651 3.7905 5.6415 1.4937 0.9238 0.8675 2.4333 4.1074 1.6613 10.9960 2.1296 1.1437 10.9667 2.6699 1.0241 1.2744 0.4780 1.6864 2.8266 5.7119 4.7296 57.9942 20.4964 0.5457 2.6374 1.4928 2.2813 15.0239 3.4114 5.4684 5.5619 2.6783 1.7984 6.2823 16.6093 10.5026 27.4203 0.8111 5.4845 13.3981 6.1107 17.5595 20.8841 10.9193 2.0330 13.0899 8.3065 28.6199 29.2511 15.2241 33.8840 148.0602 81.1497 73.4634 80.5149 47.8811 131.5412 115.7644 57.4751 35.5312 28.6676 130.8596 0.7292 0.7358 0.7456 0.7451 0.6966 0.6092 0.7432 0.4859 0.5972 0.6593 0.6449 0.5742 0.7373 0.6346 0.6333 0.1437 0.2009 0.1467 0.6357 0.7499 0.4405 0.5647 0.7250 0.5248 0.4192 0.7116 0.6637 0.7339 0.4876 0.7135 0.2021 0.0608 0.3755 0.4464 0.1651 0.1365 0.6750 0.3423 0.7147 0.5120 0.4647 0.5100 0.3883 0.1244 0.1316 0.3934 0.3501 0.3244 0.5462 0.6433 0.7479 0.6962 0.6944 0.5731 0.4816 0.6960 0.2430 0.4732 0.1202 0.7429 0.5400 0.4975 0.7227 0.2044 0.7498 0.7339 0.5008 0.6699 0.4730 0.5407 0.6448 0.4974 0.6595 0.0330 0.7279 0.7320 0.6266 0.2509 0.3222 0.1479 0.2882 0.2460 0.2251 0.1260 0.8434 0.8478 0.8543 0.8539 0.8212 0.7571 0.8527 0.6541 0.7478 0.7947 0.7841 0.7295 0.8488 0.7765 0.7755 0.2512 0.3346 0.2558 0.7773 0.8571 0.6116 0.7218 0.8406 0.6884 0.5908 0.8315 0.7979 0.8465 0.6556 0.8328 0.3363 0.1146 0.5459 0.6173 0.2834 0.2402 0.8060 0.5100 0.8336 0.6773 0.6345 0.6755 0.5593 0.2213 0.2326 0.5647 0.5186 0.4899 0.7065 0.7829 0.8557 0.8209 0.8196 0.7287 0.6501 0.8208 0.3910 0.6424 0.2145 0.8525 0.7013 0.6645 0.8390 0.3394 0.8570 0.8465 0.6674 0.8023 0.6423 0.7019 0.7841 0.6644 0.7948 0.0638 0.8425 0.8453 0.7705 0.4012 0.4874 0.2577 0.4474 0.3948 0.3674 0.2238 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 6 6 6 6 6 6 6 7 6 16 7 6 6 6 7 6 6 17 17 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 12.00000 12.00000 14.00307 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 2869.1839 17187.0390 18831.6291 0.99998 0.00347 0.00447 -0.00357 0.99973 0.02316 -0.00439 -0.02318 0.99972 1 0.03019 0.00504 0.00460 0.62901 0.10501 0.09584 16.63 31.46 33.59 41.50 73.46 119.90 164.73 248.15 263.34 303.37 326.18 344.86 373.88 383.29 404.79 466.22 554.48 643.73 667.94 702.88 705.79 731.07 747.38 789.39 814.08 829.64 937.10 950.84 1012.95 1038.53 1092.30 1120.12 1151.24 1173.63 1225.59 1293.38 1316.89 1386.37 1424.19 1433.01 1452.53 1494.06 1563.30 1567.52 1571.90 1601.07 1604.45 1688.18 1730.28 1749.60 1773.54 1782.98 1850.98 1902.16 1903.59 1933.40 2002.14 2035.92 2090.54 2096.46 2230.00 2255.07 2281.50 2315.99 2352.45 2358.93 2400.40 2439.73 2467.24 2568.90 2579.64 2584.82 2613.87 4612.62 4694.11 4723.12 4833.42 4836.76 4862.64 4892.99 4903.10 5003.39 5508.82 5525.46 0.235258 0.252258 0.253202 0.184967 -1978.282955 -1978.265956 -1978.265011 -1978.333246 2.288613D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1cccc(c1)NC(=S)Nc2cc(nc(c2)Cl)Cl C58839481 RHF 6-31G(d) (6D,10F) C1 311.005075 |X|Y|Z| 35.308519 21.175895 93.575200 41.206021 15 6 7 12 3 |36.858105| |12.607020|36.858105| |7.540794|13.721970|36.858105| |5.008234|7.892210|13.744249|36.858105| |4.419498|6.804519|7.928908|13.781239|36.858105| |5.018612|7.902662|6.915629|7.993846|13.765414|36.858105| |7.558207|13.702716|7.988247|6.905046|7.924122|13.776698|36.858105| |3.853740|5.138403|4.554371|5.155027|7.812895|13.326539|7.857424|53.358707| |3.237177|4.058020|3.714446|4.192928|5.857087|7.687567|5.549802|19.254524|36.858105| |3.112343|3.834805|3.641528|4.115109|5.346932|6.080536|4.804280|9.743819|11.460789|388.023441| |2.730464|3.253951|2.995173|3.308799|4.315886|5.258379|4.217080|11.573573|13.894862|50.307237|53.358707| |2.321339|2.671662|2.495216|2.721630|3.365220|3.856553|3.283606|7.189689|7.590132|41.901270|18.512607|36.858105| |2.035824|2.314882|2.199501|2.405902|2.911772|3.206448|2.761889|5.682359|5.238946|30.440799|10.874277|13.714350|36.858105| |1.804253|2.011213|1.919763|2.074512|2.436607|2.638196|2.340830|4.424756|3.947296|25.213147|7.130919|8.043603|13.810808|36.858105| |1.762965|1.943498|1.847431|1.974442|2.287858|2.483456|2.244776|4.070015|3.662947|24.924608|6.219755|6.873606|8.007251|14.583999|53.358707| |1.932734|2.134871|2.008083|2.134893|2.486847|2.747274|2.492834|4.529345|4.245303|30.006365|7.055748|8.079516|7.109177|8.552394|19.774826|36.858105| |2.241432|2.524112|2.344524|2.506493|3.001465|3.420555|3.041542|5.917355|6.053149|41.238701|10.549093|13.722615|7.970089|7.063652|10.842012|13.808615|36.858105| |1.802011|1.947796|1.832514|1.915709|2.168893|2.372020|2.220328|3.722144|3.337999|25.255744|5.045425|4.813742|4.316303|5.002916|9.997254|10.984998|7.103340|448.794386| |1.583275|1.747541|1.687521|1.820441|2.096399|2.218730|1.990543|3.595154|3.020655|19.486016|5.116999|4.801314|7.092248|10.975302|9.980513|4.993042|4.297833|29.574907|448.794386| |17.536876|8.854274|6.200423|4.426082|3.975386|4.480603|6.344259|4.852601|3.129062|22.297185|3.587961|2.280545|1.986540|1.777922|2.393520|1.945036|2.248959|14.789978|12.465773|0.500000| |17.566620|8.830472|5.661437|4.204064|3.954318|4.692667|7.049010|5.195727|3.186627|21.056867|3.748562|2.339609|2.057659|1.822686|2.419422|1.944319|2.252435|14.514921|12.855165|0.302133|0.500000| |17.576277|8.838693|7.123491|4.708787|3.953682|4.192239|5.624219|4.482891|2.804485|19.302470|3.281828|2.078042|1.852991|1.654637|2.196443|1.751122|2.002433|13.161335|11.809294|0.302021|0.301678|0.500000| |6.990563|8.921459|17.706230|8.933764|5.648979|4.973269|5.664551|4.930875|3.078402|21.879831|3.488565|2.190399|1.958351|1.734245|2.283018|1.812266|2.080711|13.452587|12.384028|0.165240|0.144002|0.215032|0.500000| |4.087563|5.630000|8.921147|17.721981|8.941055|5.671357|4.968993|5.680155|3.583753|25.686697|3.987337|2.476804|2.232824|1.948402|2.524223|1.985077|2.290466|14.390624|13.918517|0.103154|0.096972|0.111923|0.215917|0.500000| |3.538333|4.918530|5.633994|8.886474|17.744939|8.929788|5.646091|9.762173|5.944861|38.794938|6.134056|3.545424|3.120507|2.588623|3.265252|2.577058|3.094065|17.774472|17.942152|0.090556|0.090141|0.090069|0.124063|0.214284|0.500000| |6.997617|8.893617|5.659827|4.967629|5.650101|8.957525|17.701939|9.886502|5.431271|32.435895|5.889873|3.391003|2.823312|2.400783|3.154478|2.594359|3.181414|18.611524|16.269871|0.171529|0.209517|0.142295|0.124187|0.107779|0.124468|0.500000| |3.679684|4.683244|4.081119|4.441234|6.136565|9.235862|6.889813|26.002878|9.473365|38.245186|11.054532|5.109147|4.216778|3.257718|4.008273|3.208726|4.100687|21.039645|21.571880|0.092954|0.105147|0.088245|0.092445|0.102329|0.158994|0.193218|0.500000| |2.673428|3.178640|2.936518|3.246688|4.218169|5.081154|4.089839|11.107954|9.480091|38.286628|26.014624|9.453758|7.657740|4.961019|5.622745|4.386333|5.837398|25.891788|30.432500|0.070450|0.075730|0.066183|0.070000|0.080171|0.123023|0.116330|0.256350|0.500000| |2.020292|2.310408|2.213924|2.443278|2.968959|3.224443|2.746277|5.711371|4.934464|27.635855|9.889365|8.836414|17.763367|8.921774|7.778852|5.078991|5.640976|27.886569|54.165172|0.054126|0.056803|0.051416|0.054751|0.063276|0.089551|0.077152|0.121276|0.227098|0.500000| |2.428669|2.726988|2.499828|2.638646|3.140525|3.644176|3.304463|6.150879|6.347422|48.088247|9.445607|8.841461|5.645236|5.063071|7.759947|8.922171|17.852870|54.173194|27.817668|0.068640|0.067520|0.059606|0.061421|0.066323|0.087927|0.097023|0.114957|0.144270|0.123375|0.500000| 1977.160309 -7939.066978 2524.218726 -171.571657 -3609.259600 1630.741361 -1978.518240 2.000687 BD11FFFFFFFFFFF6 43134ECE677F737D 429EE47D72658595 4128B5FFFFFFFFFE B7A16C2614EA0800 425BF73CF037FFFE