Version2.1 2021-01-09T00:35:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C(c2ccccc2)C(=O)NC(=S)NNC(=O)c3c(c4ccccc4s3)Cl C12502704 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C(c2ccccc2)C(=O)NC(=S)NNC(=O)c3c(c4ccccc4s3)Cl C01[X(C24H18Cl1N3O2S2)] 144 C1 528 S=C(NC(=O)C(c1ccccc1)c1ccccc1)NNC(=O)c1sc2c(c1Cl)cccc2 S=C(NC(=O)C(c1ccccc1)c1ccccc1)NNC(=O)c1sc2c(c1Cl)cccc2 Clc1c(sc2ccccc12)C(=O)NNC(=S)NC(=O)C(c3ccccc3)c4ccccc4 InChIKey=QYWIXURUFKQWIH-UHFFFAOYSA-N InChI=1S/C24H18ClN3O2S2/c25-20-17-13-7-8-14-18(17)32-21(20)23(30)27-28-24(31)26-22(29)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,27,30)(H2,26,28,29,31) InChI=1/C24H18ClN3O2S2/c25-20-17-13-7-8-14-18(17)32-21(20)23(30)27-28-24(31)26-22(29)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,27,30)(H2,26,28,29,31)/f/h26-28H c1ccc(cc1)C(c2ccccc2)C(=O)NC(=S)NNC(=O)c3c(c4ccccc4s3)Cl C01[X(C24H18Cl1N3O2S2)] 144 C01 528 S=C(NC(=O)C(c1ccccc1)c1ccccc1)NNC(=O)c1sc2c(c1Cl)cccc2 S=C(NC(=O)C([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)NNC(=O)C1=[C]([C]2[C]([CH][CH][CH][CH]2)S1)Cl ClC1=C(S[C]2[CH][CH][CH][CH][C]12)C(=O)NNC(=S)NC(=O)C([C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4 InChIKey=QYWIXURUFKQWIH-UHFFFAOYSA-N InChI=1S/C24H18ClN3O2S2/c25-20-17-13-7-8-14-18(17)32-21(20)23(30)27-28-24(31)26-22(29)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,27,30)(H2,26,28,29,31) InChI=1/C24H18ClN3O2S2/c25-20-17-13-7-8-14-18(17)32-21(20)23(30)27-28-24(31)26-22(29)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,27,30)(H2,26,28,29,31)/f/h26-28H 3502.3661837008 -2486.8954399 1-A 19318.8318 124 404 528 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.85451 -92.00775 -91.87669 -20.57828 -20.55578 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3370.8205 3370.8811 3372.7690 3379.9290 3383.6459 3385.9950 3390.5826 3394.6640 3403.7219 3407.1437 3816.0886 3843.5566 3854.2681 5.8937 9.9051 7.0389 5.3902 5.2061 7.4882 5.5774 9.9918 5.1696 6.8593 10.0856 6.7970 8.5063 5.0216 6.9651 7.1686 11.8378 8.4656 6.2440 5.5469 8.2530 4.6088 5.8302 6.5691 6.5014 6.2180 6.7919 10.1618 12.7849 6.5268 2.9318 2.9328 5.0271 4.5899 3.5624 7.2294 4.6173 2.6897 4.5534 2.0290 3.9546 2.0941 2.9879 5.4048 6.1124 4.4244 6.0606 3.4955 4.1296 2.6086 1.9493 4.8644 1.9620 3.5782 2.8237 3.1602 1.7646 1.5672 4.9222 5.9751 3.2779 5.7980 1.2543 1.2566 4.3310 4.9792 1.3621 7.1154 1.5387 1.4914 1.5240 3.7208 5.5645 1.4082 4.7026 1.3745 2.5719 1.3341 1.3332 1.4171 2.1108 2.1982 6.2161 3.3714 1.7445 1.8956 2.6845 2.2629 2.8716 2.1731 3.3042 1.6457 2.5600 1.5068 1.1785 1.1751 3.9312 1.6814 2.1849 1.9333 2.6449 3.2370 1.6122 2.4583 1.6583 3.3546 1.3242 1.3880 2.2278 2.1338 2.0601 2.3854 1.4472 2.0797 2.1053 1.3930 4.8714 1.7026 6.9729 5.0925 5.1459 5.4704 5.1605 5.2038 11.4634 10.4040 1.0847 1.0883 1.0876 1.0890 1.0891 1.0925 1.0883 1.0934 1.0957 1.0919 1.0976 1.0990 1.0965 1.0948 1.0965 1.0789 1.0788 1.0766 0.0002 0.0010 0.0011 0.0018 0.0030 0.0065 0.0060 0.0139 0.0127 0.0214 0.0393 0.0467 0.0802 0.0578 0.1084 0.1432 0.2677 0.2328 0.1982 0.1899 0.3044 0.2043 0.3231 0.3679 0.4209 0.4589 0.5916 0.9109 1.5114 0.7834 0.3558 0.3601 0.6364 0.6449 0.5969 1.2547 0.8190 0.4831 0.8539 0.4159 0.8853 0.5228 0.7905 1.4630 1.6648 1.2192 1.6874 1.0395 1.3966 0.9089 0.6886 1.7474 0.7087 1.3982 1.1371 1.2974 0.7369 0.6784 2.1468 2.6766 1.6300 3.0186 0.6670 0.6865 2.4025 2.7701 0.7661 4.4264 0.9809 0.9643 1.0614 2.5916 3.8990 0.9962 3.3616 0.9947 1.8997 0.9926 0.9989 1.0684 1.5991 1.6685 4.8690 2.7671 1.4474 1.5826 2.3054 1.9797 2.5539 1.9750 3.1055 1.5646 2.5138 1.5104 1.1900 1.1927 4.0634 1.7723 2.3268 2.1044 3.0076 3.7750 1.9191 2.9765 2.0890 4.2987 1.7534 1.8985 3.3851 3.3010 3.2064 3.7132 2.3741 3.4196 3.4721 2.3115 8.5717 3.0656 12.8875 9.5447 9.6935 10.4463 9.9358 10.0776 27.3113 25.8234 6.6405 7.1871 7.2037 7.2448 7.2523 7.3141 7.2859 7.3282 7.3747 7.3657 7.4139 7.4436 7.4448 7.4730 7.4995 9.2567 9.3903 9.4226 0.0333 0.3343 0.0058 0.1653 0.3027 0.2601 0.2475 1.6887 0.9807 2.4578 1.6450 2.4716 0.2720 0.2650 0.6938 1.1258 2.0943 0.2583 1.7301 4.6247 0.7739 1.0255 0.8719 0.6157 19.5014 11.9783 1.6494 6.6338 5.8030 23.7264 0.9967 0.1580 4.1270 2.1253 4.5436 1.6829 7.1831 69.4987 20.4814 48.2074 8.1845 46.4745 73.3128 1.9383 6.2556 36.2976 6.6142 36.4333 15.0785 91.9093 24.0952 50.6088 37.8361 6.0462 86.1114 8.2228 18.9312 69.3610 74.6665 5.5633 5.0905 7.7004 0.0375 0.3378 3.0431 12.9213 0.1856 60.3354 0.2304 0.6949 1.1329 4.1724 2.2341 0.0301 5.1984 0.1154 1.0370 0.0097 0.0115 0.3815 1.8081 3.2286 35.6660 7.8616 0.1287 4.3884 7.4561 9.4774 45.2773 76.0195 195.9230 26.6833 18.1004 4.3814 1.5145 6.5167 724.2910 21.7555 11.0204 20.2475 137.6972 220.2882 41.5223 32.5113 94.8312 68.4991 0.6108 10.6707 5.9744 9.1323 12.7292 1.5935 227.3503 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3.5618 6.0436 14.9544 1.0432 0.7763 43.7981 3.9091 0.8092 0.4248 11.6108 408.2800 15.2891 79.2306 8.0249 8.6276 120.8055 22.1248 44.7245 52.1267 11.7907 29.8604 38.7726 23.2396 74.7962 88.9163 82.1690 50.5777 75.2418 24.5671 104.3982 215.4350 248.9801 166.6893 105.0958 168.7542 55.0585 39.1306 68.0036 0.7499 0.7496 0.7499 0.7473 0.7499 0.7467 0.7421 0.6853 0.7493 0.7457 0.7197 0.6159 0.6808 0.7450 0.7193 0.4828 0.7487 0.3742 0.5923 0.7406 0.5121 0.5778 0.0719 0.6165 0.4209 0.5587 0.6791 0.7442 0.3730 0.2288 0.4946 0.4771 0.6034 0.6617 0.7500 0.3476 0.7379 0.7499 0.5794 0.3986 0.7411 0.7387 0.6065 0.7142 0.7416 0.7493 0.7497 0.2154 0.6138 0.1174 0.7458 0.2976 0.6844 0.7345 0.6778 0.2447 0.1825 0.4351 0.5391 0.6109 0.1501 0.0359 0.7291 0.6212 0.4870 0.7409 0.7368 0.2373 0.7057 0.5549 0.0417 0.0520 0.4633 0.2519 0.0838 0.2925 0.1818 0.1992 0.7266 0.0397 0.2445 0.0598 0.3855 0.3226 0.6229 0.7280 0.5016 0.3027 0.4124 0.0918 0.6932 0.2450 0.0304 0.5086 0.6632 0.4746 0.2864 0.3001 0.6389 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|2.375777|2.547425|2.888403|3.038206|2.758488|2.457110|3.345467|2.749788|2.664259|2.258330|2.027906|2.064208|2.358537|3.722277|5.735984|6.690348|5.514332|30.152541|9.673761|11.484630|16.057481|73.516695| |2.713213|2.994710|3.292921|3.208431|2.870454|2.666803|3.255344|2.644704|2.558042|2.166736|1.946472|1.982995|2.268105|3.296407|4.962174|5.660495|4.112287|22.256981|7.047151|10.765650|12.795884|14.300875|36.858105| |2.326326|2.551473|2.743958|2.644156|2.396748|2.265485|2.687163|2.273713|2.243350|1.944764|1.752653|1.766224|1.979794|2.700002|4.186576|4.418738|3.259928|18.812971|5.364729|7.098525|7.504670|11.232922|14.187404|36.858105| |2.313634|2.563592|2.685156|2.501380|2.268672|2.194154|2.476006|2.129745|2.114003|1.852318|1.674565|1.681563|1.869197|2.411458|3.761115|3.808963|2.734986|16.079825|4.329970|5.525484|5.035334|7.686682|8.140142|13.147918|36.858105| |2.016272|2.212223|2.284818|2.130221|1.954375|1.908521|2.111613|1.863629|1.867786|1.667139|1.516018|1.513085|1.657730|2.054989|3.264425|3.166198|2.289463|13.907798|3.544322|4.285297|3.754256|6.096141|5.163546|7.412257|13.614780|36.858105| |1.988438|2.187138|2.214569|2.029965|1.869016|1.852605|1.981240|1.768982|1.775746|1.598882|1.460905|1.456451|1.585875|1.898871|3.030403|2.869821|2.049054|12.553416|3.112363|3.700629|3.088323|5.006037|4.046648|5.043115|7.976694|13.877484|36.858105| |2.225199|2.478892|2.464792|2.204078|2.021318|2.029308|2.105487|1.872079|1.869081|1.676443|1.533400|1.534332|1.677342|1.981600|3.140838|2.973905|2.085025|12.644759|3.141195|3.765530|3.038993|4.807753|3.982990|4.533075|6.885307|7.900637|13.594050|36.858105| |2.636475|2.994344|2.977014|2.611572|2.365849|2.374881|2.455351|2.134867|2.108928|1.860096|1.693963|1.706506|1.891752|2.285372|3.562368|3.469449|2.393324|14.156480|3.629983|4.494098|3.581809|5.448497|4.905900|5.196272|7.844050|6.776105|7.883148|13.857432|36.858105| |2.706722|3.065450|3.162599|2.843681|2.552296|2.500782|2.725534|2.312368|2.272575|1.972854|1.783692|1.801879|2.020571|2.582046|3.970831|4.052375|2.815971|16.244994|4.398211|5.730464|4.814966|7.007075|7.620940|8.120013|13.687837|7.892576|6.916210|8.023130|13.673607|36.858105| |3.346522|3.846015|4.122444|3.732381|3.274189|3.131132|3.526948|2.824295|2.697846|2.268737|2.042520|2.094844|2.416628|3.341242|4.947163|5.498191|3.697251|20.011791|5.903762|8.556492|6.740361|8.700499|10.833334|7.383907|7.318680|4.839523|4.245922|4.715117|6.782299|10.929899|388.023441| |1.954546|2.102398|2.258590|2.230242|2.056236|1.936411|2.316936|2.013940|2.005486|1.770278|1.604873|1.608521|1.777994|2.388331|3.808509|3.846386|2.954075|17.974976|4.793128|5.719504|5.862465|10.846678|6.986165|11.079468|6.910694|5.898527|4.140405|3.518906|3.680599|4.803927|31.782504|448.794386| |17.718055|8.903532|5.643247|4.925390|5.639071|8.910623|3.528993|3.097108|2.669462|2.363512|2.345429|2.620018|3.054001|3.105075|4.969343|4.142537|2.654188|16.124798|3.554879|3.809482|2.440351|3.832644|2.482738|2.170035|2.188907|1.933996|1.930318|2.172005|2.545714|2.557107|21.686456|14.739297|0.500000| |8.907074|17.713898|8.931365|5.629781|4.957810|5.652812|4.093667|3.566421|3.218590|2.772503|2.617485|2.794363|3.250194|3.281643|5.030378|4.394032|2.708579|15.977598|3.644431|4.097534|2.735850|4.259805|2.899149|2.524248|2.607432|2.274565|2.292091|2.651929|3.214365|3.171137|27.078803|16.612989|0.214451|0.500000| |5.649020|8.937149|17.701322|8.908032|5.654035|4.962870|7.057817|5.668199|5.144232|3.951863|3.454865|3.601436|4.428538|4.692679|6.688467|6.031668|3.409520|19.364727|4.388380|4.959864|3.355702|5.270243|3.429447|2.882760|2.846376|2.419264|2.347956|2.620556|3.175030|3.367485|30.720700|18.906761|0.124204|0.216124|0.500000| |5.650900|4.957912|5.648495|8.887748|17.713920|8.946095|6.873616|5.398488|3.894085|3.242891|3.285754|4.053998|5.595819|7.253533|12.027572|7.967804|4.652250|28.228944|5.284379|4.997355|2.991237|4.850682|2.703507|2.272116|2.120929|1.838609|1.746305|1.862758|2.150260|2.335188|20.987885|15.983761|0.124290|0.107603|0.124028|0.500000| |8.914735|5.652696|4.964131|5.634479|8.932877|17.717571|4.062512|3.501237|2.835321|2.493785|2.544460|2.994379|3.642233|3.883550|6.451429|5.000090|3.220692|19.985682|4.111596|4.119291|2.527875|4.030021|2.420307|2.084001|2.016535|1.772753|1.723024|1.873981|2.162452|2.266842|19.711975|14.526591|0.214631|0.124138|0.107692|0.216753|0.500000| |4.016894|4.808198|7.332593|8.996054|5.673748|4.236136|17.553013|9.033899|7.560381|4.877586|4.033672|4.219720|5.609764|9.012882|10.802849|10.341932|4.986699|26.933454|5.771649|6.145388|4.097015|6.699336|3.727128|3.036468|2.781002|2.339938|2.178123|2.312887|2.722365|3.070868|28.750202|20.651665|0.091311|0.114129|0.222127|0.142467|0.097345|0.500000| |2.994888|3.511851|4.657191|4.939043|3.740348|3.064306|7.067747|8.911725|17.695889|8.938667|5.657077|4.967350|5.654008|5.148368|7.955762|5.838813|3.386907|20.819602|4.031178|4.169223|3.000579|5.221969|2.829147|2.477838|2.325989|2.041976|1.929052|2.024380|2.291799|2.494001|21.076336|17.664527|0.071699|0.089668|0.150538|0.098446|0.073915|0.235343|0.500000| |2.397921|2.687150|3.222469|3.355609|2.835381|2.449610|4.099946|5.630371|8.918164|17.715002|8.915386|5.650298|4.956246|3.420266|5.918724|3.932459|2.465558|16.298906|2.982181|3.010218|2.175197|3.848880|2.079983|1.893732|1.812771|1.646307|1.582293|1.651219|1.814834|1.915784|15.365209|13.954612|0.059475|0.070544|0.098026|0.076777|0.061314|0.116128|0.216290|0.500000| |2.344474|2.502766|2.870127|3.089379|2.803699|2.457821|3.536045|4.928334|5.645310|8.916946|17.715683|8.899474|5.641092|3.094775|5.703794|3.478177|2.226079|15.239247|2.672248|2.636209|1.854600|3.259811|1.762064|1.605416|1.541879|1.409439|1.363928|1.427412|1.562159|1.633205|13.086638|11.908770|0.058812|0.064868|0.081717|0.078099|0.063077|0.091630|0.124311|0.214523|0.500000| |2.810328|2.857026|3.236327|3.722956|3.619607|3.109866|4.072476|5.639091|4.968925|5.655360|8.906941|17.716414|8.946587|3.657254|7.077638|3.930415|2.496117|17.235211|2.937347|2.842803|1.931087|3.345512|1.810638|1.623885|1.551416|1.405083|1.357314|1.428513|1.579456|1.657934|13.576417|11.949091|0.069658|0.071322|0.086238|0.104951|0.080965|0.096703|0.107767|0.124140|0.214591|0.500000| |3.942191|3.914974|4.691401|6.387543|6.508518|4.798928|6.898544|8.898303|5.658151|4.959222|5.651546|8.962244|17.752364|6.057556|11.709511|5.816368|3.460114|22.841409|3.916101|3.749985|2.437809|4.129441|2.240595|1.947545|1.836874|1.626977|1.557053|1.649348|1.863642|1.990322|17.032353|14.029832|0.092018|0.091223|0.115696|0.201637|0.119673|0.139899|0.124126|0.107627|0.124325|0.216856|0.500000| |3.949227|4.295685|5.516648|6.856839|5.666484|4.366184|7.816566|4.875903|4.116373|3.178831|2.860439|3.082136|3.905569|9.358989|10.861837|26.024598|9.558888|38.051125|11.087861|12.038548|6.340985|9.465588|5.002543|3.719301|3.202918|2.596760|2.346026|2.457287|2.933981|3.493950|36.055809|24.777018|0.091539|0.101797|0.144774|0.151178|0.104023|0.236707|0.121111|0.079188|0.068473|0.075748|0.109524|0.500000| |2.559081|2.588076|2.872618|3.222931|3.167685|2.798048|3.437195|2.774598|2.527238|2.158976|2.015089|2.133588|2.484180|4.275189|6.860685|8.234259|9.529515|51.053972|25.990767|12.780215|7.220932|12.813517|4.744290|3.818014|3.046011|2.538628|2.212503|2.195701|2.487598|2.996897|27.049994|29.062812|0.064426|0.065485|0.076922|0.091629|0.073871|0.098149|0.073288|0.056015|0.050499|0.054974|0.070901|0.160265|0.500000| |3.365598|3.477735|3.775209|3.975470|3.814404|3.509504|3.822120|2.932430|2.647203|2.220644|2.054311|2.178662|2.574246|4.197904|6.218758|8.010618|6.222064|29.983549|13.012268|25.958144|9.310483|11.013536|7.444307|5.065605|4.144984|3.206904|2.806872|2.902312|3.516348|4.457411|48.487865|31.778751|0.083986|0.088067|0.099771|0.101597|0.089311|0.112594|0.077653|0.057433|0.051149|0.055747|0.073534|0.199761|0.205031|0.500000| |1.836731|1.995156|2.071457|1.961336|1.810757|1.759244|1.968820|1.752808|1.763266|1.584713|1.444063|1.437649|1.566458|1.940664|3.113017|2.984266|2.190586|13.527872|3.386496|3.999286|3.541535|5.982416|4.591952|6.669651|8.863183|17.747881|8.933361|5.621162|4.903834|5.623596|28.520782|52.934682|0.048954|0.056515|0.060666|0.047807|0.045698|0.060291|0.053448|0.043633|0.037439|0.037178|0.042685|0.066978|0.068560|0.081933|0.500000| |1.797991|1.960765|1.978061|1.824737|1.692079|1.681344|1.787488|1.616710|1.629401|1.482726|1.360834|1.352799|1.461051|1.718791|2.770533|2.571251|1.845744|11.489310|2.777497|3.229654|2.667406|4.417748|3.338769|4.071899|5.659372|8.975107|17.730939|8.882930|5.635223|4.975611|24.362565|29.134694|0.048776|0.057089|0.058059|0.044165|0.043735|0.054163|0.048935|0.040944|0.035500|0.035169|0.039839|0.057659|0.055304|0.067708|0.215353|0.500000| |2.132238|2.364400|2.314590|2.059543|1.901879|1.929443|1.954328|1.760661|1.760827|1.595386|1.467786|1.467017|1.592122|1.829553|2.922377|2.705470|1.892316|11.612417|2.813553|3.305886|2.611915|4.183474|3.276110|3.610364|4.959045|5.641968|8.881669|17.724356|8.979617|5.681522|27.512468|23.644542|0.058511|0.071179|0.068143|0.048656|0.049726|0.059059|0.052597|0.043753|0.038145|0.038107|0.043515|0.061516|0.054709|0.070804|0.124002|0.215250|0.500000| 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