Version2.1 2020-08-14T17:00:50Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCn3c1nc(Cl)ccc1n(C)c(=O)c4cc(CSc2ccccc2)cnc34 165719 CHEMBL103386 RHF 6-31G(d) (6D,7F) CCn3c1nc(Cl)ccc1n(C)c(=O)c4cc(CSc2ccccc2)cnc34 C01[X(C21H19Cl1N4O1S1)] 135 C1 466 CCN1c2ncc(cc2C(=O)N(c2c1nc(Cl)cc2)C)CSc1ccccc1 CCN1c2ncc(cc2C(=O)N(c2c1nc(Cl)cc2)C)CSc1ccccc1 CCN1c2ncc(CSc3ccccc3)cc2C(=O)N(C)c4ccc(Cl)nc14 InChIKey=TYPYIAOCHCKFIA-UHFFFAOYSA-N InChI=1S/C21H19ClN4OS/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-14(12-23-19)13-28-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3 InChI=1/C21H19ClN4OS/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-14(12-23-19)13-28-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3 CCn3c1nc(Cl)ccc1n(C)c(=O)c4cc(CSc2ccccc2)cnc34 C01[X(C21H19Cl1N4O1S1)] 135 C01 466 CCN1c2ncc(cc2C(=O)N(c2c1nc(Cl)cc2)C)CSc1ccccc1 CCN1[C]2[N][CH][C]([CH][C]2C(=O)N([C]2[C]1[N][C]([CH][CH]2)Cl)C)CS[C]1[CH][CH][CH][CH][CH]1 CCN1[C]2[N][CH][C]([CH][C]2C(=O)N(C)[C]3[CH][CH][C](Cl)[N][C]13)CS[C]4[CH][CH][CH][CH][CH]4 InChIKey=TYPYIAOCHCKFIA-UHFFFAOYSA-N InChI=1S/C21H19ClN4OS/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-14(12-23-19)13-28-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3 InChI=1/C21H19ClN4OS/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-14(12-23-19)13-28-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3 2745.0821219445 -1955.9701274 1-A 17229.6443 107 359 466 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.82920 -91.94202 -20.53619 -15.61060 -15.59115 -15.58581 -15.56986 -11.36407 -11.34765 -11.33519 -11.33290 -11.29856 -11.28882 -11.27770 -11.27024 -11.26802 -11.26585 -11.26564 -11.25970 -11.25335 -11.25140 -11.25110 -11.24352 -11.24349 -11.24292 -11.23983 -11.23959 -11.20822 -10.56320 -8.95141 -8.03260 -8.02917 -8.02910 -6.63428 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0.7319 4.4055 0.5432 1.2894 1.3851 0.9323 1.0747 0.2707 4.0668 3.2459 3.4380 12.0725 6.3659 11.1368 6.6122 11.6354 0.1035 0.6141 5.8098 4.3321 8.4471 14.5222 1.9079 4.8412 5.8013 13.3095 0.0261 25.6003 2.1843 8.6709 3.3547 11.3976 26.8817 1.6201 9.4858 17.6205 30.2715 23.5054 9.7228 26.0810 21.0289 26.7847 0.0215 5.4719 26.1496 10.5520 3.0060 31.5987 7.7089 4.0691 0.3944 2.5124 0.0287 6.3023 0.0040 0.4392 13.6150 1.1461 70.6792 8.3310 1.9221 2.8332 23.8048 10.3256 10.1714 38.7373 15.1019 9.9161 192.1142 1.4539 5.1327 0.3761 6.5911 49.3816 10.2168 154.7722 70.1506 74.9193 1.4213 91.1779 302.4003 15.8011 71.5261 37.5893 21.7014 10.4265 36.8176 579.0832 68.7109 2.0881 77.5298 197.5911 41.4782 19.0219 25.4861 106.7476 4.9781 1.9031 171.2828 4.3444 54.3871 129.9566 533.5040 37.7116 46.6971 20.3327 8.0547 50.6171 18.3664 27.7884 5.5142 38.5924 9.3897 0.3020 27.5168 7.4917 26.1254 25.9676 15.6028 6.4734 1.9533 0.9767 1.4994 4.2237 3.3378 5.0554 2.4061 1.5479 1.8401 2.8046 3.9138 2.6440 0.6538 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6 6 6 6 6 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 34.96885 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6331.7652 28116.4791 28983.4753 0.99994 -0.00979 -0.00398 0.00912 0.98957 -0.14378 0.00534 0.14373 0.98960 1 0.01368 0.00308 0.00299 0.28503 0.06419 0.06227 24.05 25.32 29.06 61.37 73.20 88.09 111.98 125.29 158.91 165.44 205.73 215.92 270.57 283.38 292.99 321.57 353.56 370.55 382.69 442.05 450.79 465.17 507.32 547.21 578.75 586.20 604.28 631.69 651.60 658.17 670.53 705.73 728.09 781.42 807.38 829.60 890.76 937.51 970.24 973.97 995.98 1042.73 1059.50 1068.93 1105.59 1111.21 1166.88 1191.51 1205.85 1238.20 1246.19 1262.26 1303.62 1343.81 1353.63 1379.66 1419.79 1460.72 1497.21 1513.87 1520.21 1552.34 1569.27 1580.34 1588.23 1591.42 1617.62 1625.78 1632.44 1684.33 1695.30 1713.84 1736.55 1741.31 1742.53 1749.42 1760.66 1807.91 1827.55 1842.98 1851.39 1859.47 1871.28 1877.33 1910.45 1928.90 2000.05 2032.89 2046.77 2055.90 2100.57 2102.52 2119.53 2200.47 2214.65 2257.05 2266.48 2286.28 2306.53 2318.45 2333.02 2351.69 2357.95 2359.41 2361.03 2372.20 2380.53 2390.71 2395.79 2544.68 2553.55 2562.97 2578.23 2582.30 2619.73 2766.53 4621.81 4642.15 4678.54 4697.60 4720.22 4744.62 4752.86 4753.77 4791.39 4825.90 4832.64 4839.95 4847.44 4864.09 4875.73 4883.42 4885.61 4900.35 4928.97 0.393840 0.417035 0.417979 0.337201 -1955.576287 -1955.553093 -1955.552149 -1955.632927 2.709307D-04 MUNgauss RevisionA2.0 retrievium 14-Aug-2020 DUDE CCn3c1nc(Cl)ccc1n(C)c(=O)c4cc(CSc2ccccc2)cnc34 165719 CHEMBL103386 RHF 6-31G(d) (6D,10F) C1 410.096811 |X|Y|Z| 45.325044 40.821199 116.227858 59.911668 23 6 7 16 18 4 1 |36.858105| |12.505674|36.858105| |7.698230|12.956710|53.358707| |5.146462|7.778798|18.473032|36.858105| |4.513993|6.923919|11.123436|14.458918|53.358707| |3.474154|4.719025|7.335894|8.407662|19.869313|36.858105| |2.934991|3.791105|5.271349|4.956368|9.968607|10.950903|448.794386| |3.022214|3.841141|6.280503|6.988814|10.941057|13.816340|56.685610|36.858105| |3.198628|3.973388|7.072477|8.027633|9.493327|8.111197|38.602068|13.782447|36.858105| |4.032822|5.154960|10.695939|13.659115|10.924978|7.050527|34.439965|7.929458|13.754400|36.858105| |3.926628|4.521614|9.104909|7.763931|7.079818|4.634944|26.157691|5.155525|7.833558|13.489971|53.358707| |3.247494|3.544304|6.262830|5.210151|5.480418|3.855701|23.074539|4.483396|6.492381|7.723916|17.772049|36.858105| |3.959748|4.337643|8.655251|6.123725|5.905046|3.783111|22.665597|4.001917|5.366516|7.779733|19.000196|7.936978|36.858105| 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|2.054229|2.123724|3.177312|2.201946|2.784842|1.909865|13.798091|1.893128|2.021182|2.187464|3.075150|1.999361|2.616055|4.647913|3.042365|3.843055|4.587762|6.832731|75.822527|36.858105| |1.946544|1.997568|2.912820|2.009506|2.582182|1.770640|13.026751|1.734460|1.823535|1.964652|2.727018|1.783870|2.274723|4.004392|2.636707|3.190842|3.851536|5.320854|49.050939|13.703667|36.858105| |1.728317|1.755653|2.535804|1.759043|2.270888|1.569919|11.655887|1.544998|1.619868|1.730373|2.411656|1.604969|1.989803|3.544873|2.246357|2.652977|3.074416|4.004742|33.412739|7.914981|13.750612|36.858105| |1.623889|1.644250|2.393036|1.671693|2.146202|1.493619|11.045460|1.486394|1.569284|1.668279|2.350816|1.583847|1.941940|3.516788|2.146244|2.533928|2.833587|3.635540|29.663257|6.851842|7.935465|13.749024|36.858105| |1.683639|1.711329|2.531502|1.776526|2.257129|1.573606|11.499310|1.581895|1.689073|1.797177|2.561169|1.727750|2.139830|3.925489|2.346528|2.822860|3.088003|4.019059|33.407759|7.915054|6.874878|7.940904|13.747817|36.858105| |1.883213|1.932860|2.906159|2.035641|2.561936|1.775917|12.809051|1.787184|1.924059|2.064134|2.949128|1.957339|2.507210|4.579867|2.802907|3.499948|3.877930|5.353615|49.032328|13.702447|7.935270|6.874817|7.935437|13.751929|36.858105| |4.436082|4.722085|7.322490|4.254294|5.028085|3.061695|20.717524|2.826271|3.066404|3.738715|5.116531|2.955048|4.552699|7.019263|7.052682|8.115492|13.763972|7.543857|37.662345|3.790821|3.436083|2.787872|2.517266|2.644789|3.177839|36.858105| |6.007810|6.988105|11.166030|5.654683|6.460400|3.680571|24.135066|3.275800|3.546339|4.533335|5.949907|3.302842|5.063925|7.305765|8.026461|6.956071|7.968891|5.065738|28.675106|3.039178|2.792503|2.342967|2.149221|2.253952|2.644995|14.444924|53.358707| |6.184736|7.736858|18.453321|8.065941|7.794624|4.298228|26.194312|3.911164|4.491061|6.381812|8.508917|4.274997|7.413299|9.479683|13.604131|7.991912|6.937062|4.481985|26.224352|2.805894|2.523232|2.150641|2.017419|2.151646|2.524701|8.372357|19.695672|36.858105| |17.602881|8.763044|9.293389|4.571642|5.389405|3.120761|21.305219|2.772524|2.968190|3.727016|5.109092|3.087679|4.022722|6.197511|4.865738|4.130484|4.223217|3.303620|19.004937|2.248450|2.131997|1.880817|1.757765|1.819926|2.044304|5.330369|9.714892|6.637853|0.500000| |17.544293|8.886074|7.618609|4.222016|5.409661|3.162033|22.498243|2.731225|2.809968|3.384996|4.423508|2.789310|3.234899|5.034435|3.624098|3.093683|3.116458|2.570310|15.674378|1.894137|1.820479|1.630469|1.528306|1.570062|1.737370|3.764691|6.527287|4.680651|0.302087|0.500000| |17.558620|8.818906|9.554530|4.992263|5.751250|3.351079|22.409540|3.008014|3.261827|4.145772|5.744320|3.585663|4.174843|6.409261|4.452594|3.583219|3.384485|2.720527|16.295460|1.953441|1.837499|1.644844|1.562666|1.630939|1.818050|3.879864|6.766196|5.567886|0.300630|0.300818|0.500000| |8.911590|17.656937|12.633164|7.663258|10.505291|5.266721|34.330066|4.135327|4.122484|5.127922|5.877308|3.524722|3.895787|5.677047|4.245596|3.348540|3.192832|2.562128|16.353100|1.917379|1.809353|1.606477|1.513369|1.573916|1.763104|3.761153|6.919685|5.728241|0.173458|0.215591|0.213148|0.500000| |8.810388|17.625861|12.269590|6.476506|8.879286|4.554986|31.088982|3.621262|3.610217|4.443226|5.240939|3.065429|3.792171|5.547879|4.626228|3.794600|3.873448|3.032630|19.136121|2.195966|2.088969|1.824018|1.688690|1.742609|1.968977|5.037488|10.222859|6.977943|0.209521|0.212762|0.172912|0.303718|0.500000| |2.593525|3.181245|4.987723|5.017804|7.782693|8.890157|53.561486|17.779914|8.856785|5.628764|5.665530|3.864806|3.363512|5.136948|3.162305|2.695499|2.419941|2.087536|15.017199|1.770194|1.628717|1.461923|1.412047|1.500647|1.682826|2.470869|3.796043|3.222550|0.066696|0.066311|0.071864|0.094941|0.084714|0.500000| |2.792964|3.308789|5.700561|5.678130|6.814218|5.719234|31.697880|8.947975|17.739824|8.929728|9.754392|7.052799|5.076745|7.637268|4.155362|3.407884|2.842837|2.406555|16.864795|1.967100|1.764886|1.579106|1.545000|1.674372|1.901108|2.766378|4.207861|3.823874|0.073103|0.068829|0.080104|0.094358|0.084159|0.213298|0.500000| |2.782520|3.039317|5.239338|4.399505|4.868468|3.562838|21.823344|4.299918|6.165966|6.367665|12.230219|17.565330|6.694853|11.820974|4.478388|3.726760|2.950530|2.518050|16.831762|2.005600|1.777036|1.604077|1.595003|1.752974|1.986444|2.744255|4.054694|3.729905|0.074609|0.067572|0.083350|0.083718|0.075277|0.107064|0.211741|0.500000| |3.247116|3.369880|5.761179|4.408491|4.724645|3.255456|20.282170|3.614436|4.794255|5.753073|12.484169|17.674671|7.462424|13.981878|4.785872|3.866895|3.062516|2.575920|16.400960|1.972759|1.762660|1.595003|1.581242|1.726398|1.945197|2.886683|4.330408|4.037494|0.086863|0.077444|0.102073|0.091885|0.080636|0.088419|0.140116|0.302378|0.500000| |3.216779|3.547434|6.019537|5.212882|5.714152|4.129313|24.676412|4.866474|6.843564|7.428446|12.494010|17.627399|5.816281|9.213298|4.215697|3.345845|2.754237|2.316199|15.255617|1.824369|1.648581|1.490538|1.465866|1.584331|1.778324|2.693394|4.156776|3.865156|0.082649|0.077961|0.099438|0.102079|0.084641|0.116973|0.202950|0.299202|0.300288|0.500000| |3.144245|3.294918|5.692937|3.834982|4.272442|2.813079|18.346266|2.884378|3.428264|4.121997|6.672620|3.945560|7.335382|13.729946|8.994993|17.743089|8.890142|6.901386|37.881851|3.947315|3.178067|2.681530|2.629822|3.015114|3.781469|5.707414|6.803173|5.678593|0.095581|0.074562|0.086647|0.080293|0.087499|0.071100|0.092613|0.107562|0.109268|0.091233|0.500000| |2.859229|2.864524|4.257965|2.739994|3.366586|2.200631|15.555447|2.118574|2.287471|2.612783|3.717076|2.325702|3.289397|5.685767|4.208068|5.635166|8.896049|17.611785|56.229220|6.480098|5.750611|4.305282|3.742548|3.918767|4.912975|7.153128|6.529049|4.034226|0.091989|0.071711|0.073775|0.068733|0.082658|0.053523|0.060142|0.062375|0.064628|0.058683|0.141570|0.500000| |2.697255|2.710148|4.209510|2.770953|3.317020|2.198851|15.235600|2.180304|2.422598|2.770225|4.116682|2.601071|3.811921|6.964227|4.685307|7.031316|8.895684|17.612341|56.257172|6.536394|4.923401|3.932650|3.769252|4.356442|5.842804|5.693859|5.785712|3.996150|0.084918|0.066643|0.072074|0.065983|0.075431|0.055159|0.065019|0.070833|0.073058|0.064010|0.207022|0.302286|0.500000| |2.036962|2.099622|3.025868|2.075481|2.690731|1.834070|13.584410|1.774587|1.848477|1.996807|2.735525|1.774508|2.265030|3.922406|2.666874|3.177258|3.942921|5.237558|46.948131|8.919950|17.729470|8.911062|5.644304|4.953968|5.647302|3.687186|4.047647|2.620364|0.062143|0.053163|0.052797|0.052607|0.061841|0.046162|0.049224|0.048755|0.048503|0.045822|0.085255|0.165429|0.126412|0.500000| |1.651507|1.671828|2.383475|1.652425|2.151116|1.488478|11.163091|1.456770|1.515470|1.614177|2.235183|1.492513|1.825099|3.234821|2.053960|2.377518|2.748010|3.442128|27.668809|5.637649|8.925688|17.716727|8.908982|5.645237|4.952910|2.568966|2.979197|1.997744|0.049816|0.043652|0.043539|0.042644|0.048472|0.038388|0.040932|0.041296|0.041206|0.038768|0.065972|0.104830|0.092694|0.215154|0.500000| |1.497941|1.509927|2.182077|1.528730|1.971185|1.377501|10.253059|1.372079|1.443576|1.526996|2.150625|1.462565|1.760498|3.196983|1.922017|2.229268|2.456118|3.041974|24.009983|4.940907|5.644518|8.913429|17.716099|8.913028|5.644562|2.217492|2.620538|1.816576|0.044840|0.039388|0.040178|0.038831|0.042989|0.036364|0.039585|0.040939|0.040662|0.037780|0.064215|0.087307|0.087847|0.124111|0.214772|0.500000| |1.583825|1.605313|2.377135|1.678411|2.130437|1.494075|10.921612|1.512937|1.620009|1.713794|2.458014|1.679998|2.043556|3.794297|2.194759|2.604462|2.765312|3.458324|27.663792|5.637707|4.952956|5.645266|8.908479|17.716940|8.926398|2.377298|2.808857|1.999178|0.047284|0.041073|0.042950|0.041266|0.045091|0.040042|0.044960|0.047634|0.046812|0.042788|0.078378|0.092558|0.106113|0.107541|0.124077|0.214761|0.500000| |1.913715|1.972098|3.012550|2.127415|2.650462|1.844484|13.156146|1.878876|2.048155|2.194889|3.177246|2.116924|2.728821|5.067367|2.998140|3.789136|3.993295|5.292775|46.915861|8.918769|5.647140|4.953909|5.644371|8.912023|17.729023|3.178519|3.648482|2.623166|0.057420|0.048690|0.051749|0.050082|0.055243|0.049121|0.056730|0.060272|0.058449|0.052900|0.118898|0.126712|0.168825|0.124242|0.107540|0.124115|0.215188|0.500000| |4.028966|4.173467|5.957730|3.578151|4.436832|2.750762|19.319231|2.518903|2.664082|3.140171|4.237622|2.537643|3.622641|5.763990|5.044196|5.707960|8.910159|6.952563|36.479823|3.861544|3.677532|2.960057|2.602015|2.662585|3.148083|17.693418|12.771851|5.910591|0.134671|0.099498|0.096607|0.094429|0.128731|0.062149|0.067250|0.066027|0.069161|0.065302|0.124415|0.214647|0.144099|0.113992|0.076858|0.063673|0.065749|0.084829|0.500000| 1954.351054 -10095.224431 3643.234521 -203.413644 -4701.052500 2745.082319 -1955.970181 2.000828 408B00000000000B 44479F29861677DE 43CC41FD09ACD262 41BC585200000002 B7D7F4B45CC1CB00 43BB2AEC3FAB4F2E