Version2.2 2021-02-04T16:35:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 31-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)N(c3ccccc3S2)C(=O)CSc4nc5c(c(n4)C(F)(F)F)CCCC5 C02866521 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)N(c3ccccc3S2)C(=O)CSc4nc5c(c(n4)C(F)(F)F)CCCC5 C01[X(C23H18F3N3O1S2)] 144 C1 524 O=C(N1c2ccccc2Sc2c1cccc2)CSc1nc2CCCCc2c(n1)C(F)(F)F O=C(N1c2ccccc2Sc2c1cccc2)CSc1nc2CCCCc2c(n1)C(F)(F)F FC(F)(F)c1nc(SCC(=O)N2c3ccccc3Sc4ccccc24)nc5CCCCc15 InChIKey=VYWUUHACXZPFCY-UHFFFAOYSA-N InChI=1S/C23H18F3N3OS2/c24-23(25,26)21-14-7-1-2-8-15(14)27-22(28-21)31-13-20(30)29-16-9-3-5-11-18(16)32-19-12-6-4-10-17(19)29/h3-6,9-12H,1-2,7-8,13H2 InChI=1/C23H18F3N3OS2/c24-23(25,26)21-14-7-1-2-8-15(14)27-22(28-21)31-13-20(30)29-16-9-3-5-11-18(16)32-19-12-6-4-10-17(19)29/h3-6,9-12H,1-2,7-8,13H2 c1ccc2c(c1)N(c3ccccc3S2)C(=O)CSc4nc5c(c(n4)C(F)(F)F)CCCC5 C01[X(C23H18F3N3O1S2)] 144 C01 524 O=C(N1c2ccccc2Sc2c1cccc2)CSc1nc2CCCCc2c(n1)C(F)(F)F O=C(N1[C]2[CH][CH][CH][CH][C]2S[C]2[C]1[CH][CH][CH][CH]2)CS[C]1[N][C]2[C]([C]([N]1)C(F)(F)F)CCCC2 FC(F)(F)[C]1[N][C]([N][C]2CCCC[C]12)SCC(=O)N3[C]4[CH][CH][CH][CH][C]4S[C]5[CH][CH][CH][CH][C]35 InChIKey=VYWUUHACXZPFCY-UHFFFAOYSA-N InChI=1S/C23H18F3N3OS2/c24-23(25,26)21-14-7-1-2-8-15(14)27-22(28-21)31-13-20(30)29-16-9-3-5-11-18(16)32-19-12-6-4-10-17(19)29/h3-6,9-12H,1-2,7-8,13H2 InChI=1/C23H18F3N3OS2/c24-23(25,26)21-14-7-1-2-8-15(14)27-22(28-21)31-13-20(30)29-16-9-3-5-11-18(16)32-19-12-6-4-10-17(19)29/h3-6,9-12H,1-2,7-8,13H2 3520.3614925537 -2213.0492939 1-A 19040.0309 122 402 524 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96266 -91.95255 -26.34757 -26.34703 -26.34524 -20.54109 -15.61053 -15.58684 -15.57829 -11.51435 -11.36769 -11.34893 -11.32138 -11.31204 -11.29331 -11.28369 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391.9096 400.0572 421.2954 428.7816 449.1092 486.4787 497.3456 497.5527 513.3870 528.2461 557.7190 571.1336 579.3437 587.1175 593.1063 607.6588 649.7245 671.5679 679.0825 704.4408 717.8580 734.1865 750.7648 770.0159 777.0037 790.7072 814.0008 819.4076 844.0923 853.4756 865.0580 872.4382 895.9560 923.9508 931.0813 944.4174 981.1847 983.8204 985.4708 1001.8985 1004.9558 1019.6554 1050.1825 1069.7293 1081.3366 1086.9137 1095.4159 1117.6246 1121.2336 1134.5061 1137.3244 1155.8801 1172.4127 1186.5527 1188.1210 1208.9458 1212.9703 1218.4650 1244.4403 1247.4599 1266.9719 1274.3516 1289.4771 1314.1018 1322.9570 1324.3477 1329.0740 1331.3260 1347.2068 1375.6377 1391.2627 1394.1036 1399.7160 1412.7239 1417.4439 1446.6280 1455.3604 1507.4159 1513.5441 1516.3725 1520.1049 1534.0910 1562.4352 1594.0869 1596.1283 1612.3819 1614.3470 1615.6381 1633.7560 1640.5614 1642.5668 1654.1489 1658.1104 1761.5839 1768.2635 1782.1191 1789.7333 1797.1435 1801.0148 1964.1084 3198.1388 3201.9844 3208.0779 3215.3889 3252.1385 3252.8262 3274.9586 3284.7579 3289.7951 3342.9933 3366.5076 3369.0655 3380.1471 3381.0097 3389.7930 3392.4525 3398.9029 3413.1043 7.8595 6.7336 7.4098 9.9698 9.4414 7.1221 6.5961 6.5755 3.9291 3.5141 2.6099 4.4248 6.2131 5.1560 7.2951 4.9030 6.9269 5.3198 7.1199 6.1697 2.7202 7.7139 5.0814 6.3197 5.4542 5.9947 3.7039 8.1299 6.2302 7.5124 8.8890 7.6454 3.4576 3.2778 4.8286 4.3632 6.8673 11.3425 3.6023 4.0511 4.8664 4.8105 3.4032 5.0185 5.9247 3.5926 6.0632 6.3234 6.7139 6.3465 10.8154 10.5470 4.1823 4.8896 3.0254 1.2756 1.5583 2.5828 6.3218 3.3388 2.6840 3.6654 1.6594 2.7100 1.8478 2.6296 1.4984 1.9754 2.8071 1.9450 1.3883 2.7222 2.8550 1.3286 1.3414 2.6777 2.7045 1.7876 3.2961 5.2443 4.3761 3.0277 2.8347 2.0385 1.7667 1.7772 1.2245 4.1711 2.2291 1.1365 1.4221 1.8236 1.4952 3.9032 8.0165 1.8245 1.7842 1.5419 3.8454 1.8001 1.5892 1.8136 2.6006 1.6181 2.2781 2.0433 1.9022 1.6579 5.7961 5.5618 1.1179 2.1746 2.1528 1.1251 1.0913 1.0923 2.6150 1.1058 2.5911 9.6345 5.7830 6.4307 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1.00783 1.00783 7134.9459 29170.8049 33819.9128 0.99993 -0.01108 -0.00461 0.01108 0.99994 -0.00008 0.00461 0.00003 0.99999 1 0.01214 0.00297 0.00256 0.25294 0.06187 0.05336 15.11 21.08 37.99 60.95 80.52 93.08 106.84 110.57 126.41 146.98 160.11 202.97 222.72 229.08 245.11 260.39 311.87 318.04 382.58 422.20 448.05 476.02 480.44 503.23 528.19 543.15 563.87 575.59 606.15 616.92 646.17 699.93 715.57 715.87 738.65 760.03 802.43 821.73 833.55 844.73 853.35 874.29 934.81 966.24 977.05 1013.53 1032.84 1056.33 1080.18 1107.88 1117.94 1137.65 1171.17 1178.94 1214.46 1227.96 1244.63 1255.24 1289.08 1329.36 1339.62 1358.81 1411.71 1415.50 1417.87 1441.51 1445.91 1467.06 1510.98 1539.10 1555.80 1563.83 1576.06 1608.01 1613.21 1632.30 1636.36 1663.05 1686.84 1707.18 1709.44 1739.40 1745.19 1753.10 1790.47 1794.82 1822.89 1833.51 1855.27 1890.70 1903.44 1905.44 1912.24 1915.48 1938.33 1979.24 2001.72 2005.80 2013.88 2032.59 2039.39 2081.37 2093.94 2168.84 2177.65 2181.72 2187.09 2207.21 2248.00 2293.54 2296.47 2319.86 2322.69 2324.54 2350.61 2360.40 2363.29 2379.95 2385.65 2534.53 2544.14 2564.07 2575.03 2585.69 2591.26 2825.91 4601.41 4606.94 4615.71 4626.23 4679.10 4680.09 4711.94 4726.03 4733.28 4809.82 4843.65 4847.33 4863.28 4864.52 4877.16 4880.98 4890.26 4910.70 0.401303 0.426428 0.427372 0.342253 -2212.647991 -2212.622866 -2212.621922 -2212.707041 2.854905D-04 MUNgauss RevisionA2.1 retrievium 04-Feb-2021 DUDE c1ccc2c(c1)N(c3ccccc3S2)C(=O)CSc4nc5c(c(n4)C(F)(F)F)CCCC5 C02866521 RHF 6-31G(d) (6D,10F) C1 473.084341 |X|Y|Z| 56.918235 28.665617 122.387254 58.449792 27 6 7 16 22 3 2 |36.858105| |13.751109|36.858105| |7.939131|13.762193|36.858105| |6.876186|7.942569|13.739639|36.858105| |7.937686|6.870916|7.920841|13.703461|36.858105| |13.763146|7.941849|6.872918|7.935641|13.747623|36.858105| |5.124321|4.536422|5.151564|7.865015|13.348438|7.756400|53.358707| |4.055095|3.828960|4.499983|6.549940|7.880682|5.370881|18.130614|36.858105| |3.365583|3.120808|3.473103|4.514270|5.343295|4.292339|10.540786|13.761308|36.858105| |2.816991|2.701405|3.022897|3.742842|4.051033|3.377338|6.975345|7.958459|13.772310|36.858105| |2.710812|2.704297|3.125348|3.835813|3.836472|3.141086|6.176209|6.880525|7.932246|13.741052|36.858105| |3.038795|3.132169|3.816912|4.871828|4.518784|3.501374|7.015864|7.923315|6.860115|7.938571|13.772505|36.858105| |3.761116|3.842914|4.870061|7.109949|6.591670|4.554079|10.730500|13.729069|7.933531|6.887765|7.952592|13.734514|36.858105| |4.190899|4.706128|6.891699|10.726659|6.980094|4.734464|8.824658|6.962073|4.725055|4.190969|4.709246|6.897735|10.702610|388.023441| |4.236992|3.733863|4.059375|5.485192|7.691853|5.926771|18.766453|7.886398|6.132162|4.340266|3.797646|4.112495|5.560136|35.286634|36.858105| |3.368974|3.043645|3.302887|4.258703|5.347919|4.393526|11.521106|7.018098|6.403624|4.627854|3.913820|4.028015|5.066558|30.171879|15.962311|73.516695| 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|3.061434|2.932083|2.698242|2.606245|2.709553|2.918547|3.367921|2.100576|1.882204|1.669613|1.622410|1.755250|2.009124|16.013362|2.624748|4.160801|3.286875|22.647945|4.269300|5.335898|4.502460|6.527720|8.113526|7.719184|14.386633|97.533100| |4.542735|4.063226|3.539980|3.412206|3.705090|4.260206|4.390726|2.611183|2.293945|1.982295|1.904390|2.074029|2.441168|19.486663|3.373841|5.091637|4.443499|27.126320|4.895726|5.407722|4.065612|5.238631|8.080328|10.060162|14.539481|20.168886|97.533100| |3.197454|2.865039|2.557764|2.511399|2.738848|3.097711|3.440465|2.125101|1.941876|1.705484|1.624675|1.727039|1.974930|15.130943|2.698731|4.284474|3.391581|23.231046|4.360628|5.367577|4.450480|6.312471|8.127133|7.982566|14.369045|20.096109|20.156486|97.533100| |2.272857|2.140796|2.041080|2.061979|2.188963|2.295041|2.895878|1.845641|1.705377|1.525586|1.465150|1.549962|1.741371|13.299797|2.351090|3.911759|2.886395|22.714072|4.533712|6.876638|7.469524|12.532682|7.410247|6.835058|6.273779|14.641154|9.905481|13.527528|36.858105| |1.953310|1.843966|1.776081|1.809058|1.919536|1.992360|2.586458|1.676833|1.572501|1.419577|1.360733|1.425369|1.581973|11.893410|2.106339|3.585693|2.509503|20.346986|3.830614|6.207388|6.636584|7.527800|4.971155|5.296246|4.228796|9.633076|7.402985|9.590689|12.456919|36.858105| |1.865617|1.775132|1.741311|1.796878|1.898579|1.929553|2.600804|1.698042|1.594160|1.443946|1.386703|1.451776|1.606684|12.051819|2.145694|3.709408|2.535489|21.464728|3.979536|6.972038|7.505110|6.595138|4.468905|5.119857|3.611311|8.188300|6.629285|7.752062|7.580915|12.480325|36.858105| |2.014045|1.894548|1.870954|1.967011|2.111109|2.129533|2.946074|1.904641|1.789187|1.604690|1.527661|1.595490|1.779007|13.212445|2.497730|4.357713|3.001520|27.226150|5.265555|10.812181|12.615903|7.478987|5.071023|6.167972|3.753705|8.003385|7.017768|7.880472|6.355050|7.603720|12.472566|36.858105| |17.730079|8.908146|5.645825|4.954706|5.650539|8.935501|5.655838|3.397609|2.952878|2.513070|2.399746|2.624574|3.135469|24.105586|3.632225|5.306192|3.949264|20.939035|2.961334|3.371482|2.352855|2.580925|3.169746|4.754584|3.586114|7.019623|10.540749|7.675594|2.298618|1.972157|1.855324|1.985377|0.500000| |8.910762|17.725192|8.933761|5.651145|4.951560|5.647072|4.916413|3.164867|2.669072|2.369984|2.391097|2.732629|3.219731|27.666546|3.096019|4.627624|3.255405|17.988745|2.537290|2.963259|2.087609|2.276423|2.715480|3.975103|3.058446|6.502135|8.689612|6.274904|2.071940|1.784812|1.705444|1.794128|0.214535|0.500000| |5.644052|8.905065|17.730020|8.929052|5.641954|4.953537|5.693490|3.887639|3.087728|2.789196|2.969434|3.664968|4.434204|46.676300|3.436447|5.162484|3.388890|18.720071|2.508063|2.942489|2.025450|2.133267|2.487629|3.746738|2.621400|5.664570|7.057878|5.242198|1.915610|1.677259|1.651178|1.757015|0.124067|0.214995|0.500000| |8.906761|5.645206|4.953880|5.650957|8.940351|17.733340|9.681394|4.998886|4.301633|3.335989|2.994328|3.205101|4.030068|27.891067|6.029667|8.127952|6.177326|28.605839|3.640259|3.982046|2.628264|2.745163|3.364686|5.533203|3.406269|6.429926|9.354706|7.188434|2.334066|2.040933|1.967687|2.190631|0.215058|0.124084|0.107574|0.500000| |3.302178|2.960486|3.169255|3.986342|4.948922|4.267260|9.673478|8.955801|17.762290|8.897766|5.639233|4.948871|5.654494|27.855179|6.300351|12.212610|4.309290|25.112241|2.758118|3.266909|2.090677|2.022788|2.259239|3.626291|2.126184|4.277708|5.237913|4.509712|1.750036|1.619907|1.637801|1.850610|0.082252|0.070790|0.077707|0.126116|0.500000| |2.508805|2.388105|2.608600|3.118867|3.389857|2.957178|5.653609|5.659646|8.942618|17.725915|8.909073|5.646682|4.960334|24.103820|3.714999|7.197840|2.873618|18.025071|2.086283|2.565382|1.680876|1.627078|1.774390|2.747830|1.691678|3.500583|4.111608|3.607380|1.443846|1.354609|1.377985|1.529163|0.063443|0.059072|0.067347|0.082932|0.214750|0.500000| |2.378913|2.392220|2.728288|3.215934|3.170894|2.685701|4.917253|4.956274|5.643397|8.905757|17.722098|8.937643|5.654597|27.685981|3.140441|5.794712|2.533560|15.863240|1.888775|2.335539|1.549527|1.512424|1.646237|2.517335|1.587967|3.351137|3.874538|3.349074|1.355698|1.266896|1.292455|1.415357|0.059380|0.059844|0.073419|0.071557|0.123978|0.214590|0.500000| |2.807118|2.981447|3.673474|4.446422|3.906691|3.113668|5.698282|5.642859|4.946484|5.641945|8.904305|17.729467|8.922123|46.768009|3.468046|6.006357|2.847652|17.190999|2.072305|2.526323|1.680014|1.658502|1.829402|2.807774|1.780518|3.792201|4.413355|3.682146|1.481517|1.363825|1.390189|1.515056|0.067824|0.073673|0.102362|0.078526|0.107474|0.124049|0.214953|0.500000| |4.900641|4.417808|4.671606|5.766518|7.097683|6.167062|9.570232|4.761650|3.774605|3.030068|2.864213|3.225117|4.185777|33.447317|8.852896|10.863895|17.645211|56.170803|6.562777|6.246108|3.790675|3.810013|4.875621|9.587473|4.290171|8.179328|11.283301|7.919611|2.979851|2.535414|2.555142|2.963098|0.115714|0.101647|0.108748|0.158758|0.104106|0.074142|0.068702|0.081025|0.500000| 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