Version2.4 2021-07-05T06:37:00Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F C34966505 RHF 6-31G(d) (6D,7F) CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F C01[X(C14H16Cl3F3N4O3S2)] 129 C1 487 CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F CCNc1ccc(cc1NC(=S)N[C@H](NC(C)=O)C(Cl)(Cl)Cl)[S](=O)(=O)C(F)(F)F InChIKey=ZQAOUCJETUAWDR-NSHDSACASA-N InChI=1S/C14H16Cl3F3N4O3S2/c1-3-21-9-5-4-8(29(26,27)14(18,19)20)6-10(9)23-12(28)24-11(13(15,16)17)22-7(2)25/h4-6,11,21H,3H2,1-2H3,(H,22,25)(H2,23,24,28)/t11-/m0/s1 InChI=1/C14H16Cl3F3N4O3S2/c1-3-21-9-5-4-8(29(26,27)14(18,19)20)6-10(9)23-12(28)24-11(13(15,16)17)22-7(2)25/h4-6,11,21H,3H2,1-2H3,(H,22,25)(H2,23,24,28)/t11-/m0/s1/f/h22-24H CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F C01[X(C14H16Cl3F3N4O3S2)] 129 C01 487 CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F CCN[C]1[CH][CH][C]([CH][C]1N[C](S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F CCN[C]1[CH][CH][C]([CH][C]1N[C](S)N[C@H](NC(C)=O)C(Cl)(Cl)Cl)[S](=O)(=O)C(F)(F)F InChIKey=SQAHXGIREOWQAI-NSHDSACASA-N InChI=1S/C14H17Cl3F3N4O3S2/c1-3-21-9-5-4-8(29(26,27)14(18,19)20)6-10(9)23-12(28)24-11(13(15,16)17)22-7(2)25/h4-6,11,21,23-24,28H,3H2,1-2H3,(H,22,25)/t11-/m0/s1 InChI=1/C14H17Cl3F3N4O3S2/c1-3-21-9-5-4-8(29(26,27)14(18,19)20)6-10(9)23-12(28)24-11(13(15,16)17)22-7(2)25/h4-6,11,21,23-24,28H,3H2,1-2H3,(H,22,25)/t11-/m0/s1/f/h22H 3909.8233093103 -3453.5544984 1-A 20477.2984 131 356 487 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.87085 -104.86011 -104.85791 -92.20606 -91.89211 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447.0632 454.8043 470.1287 495.2773 499.1613 517.2289 539.7770 569.0552 572.8134 589.6049 604.3304 616.5599 626.2438 648.5294 663.5464 683.4791 699.0963 709.7026 728.4609 741.9328 750.6074 805.7277 833.0047 857.6908 889.1453 896.2386 911.6168 930.8190 958.2847 1005.6115 1023.2566 1054.5867 1067.5341 1088.3108 1107.1577 1143.8166 1155.3532 1168.9071 1190.4791 1214.7503 1250.4762 1251.6442 1254.7871 1271.4054 1280.7808 1319.9633 1351.0208 1370.4936 1380.8934 1393.3404 1395.9206 1407.0527 1420.7089 1427.4437 1434.4367 1470.5701 1477.0145 1481.7484 1496.0366 1525.2529 1555.5623 1571.4795 1571.9940 1612.7862 1626.7005 1633.8595 1640.6024 1648.0945 1676.0858 1684.9357 1703.9656 1714.1403 1749.3403 1772.4815 1793.1980 2001.7172 3194.3126 3210.1076 3217.2947 3245.7442 3277.4253 3279.1686 3286.6544 3341.8552 3365.3390 3405.7084 3409.0483 3424.0759 3821.1263 3842.8335 3864.5177 3871.0064 8.0708 9.4058 13.7639 7.8207 5.2418 3.1205 6.7401 13.7780 2.3345 8.7441 5.6046 3.7841 2.3913 4.9256 3.0587 3.3562 4.4020 9.9914 6.2631 13.9105 17.4057 14.3105 8.2928 7.4670 6.6378 6.3870 1.2034 1.9901 9.6685 3.1664 11.0792 3.7086 6.9797 10.4356 4.6376 5.2231 3.8664 3.0740 4.2066 2.1277 3.7923 1.8714 5.1582 2.5978 9.5669 2.1349 4.4987 9.0009 3.8752 6.3265 6.0317 2.6520 7.1414 4.9927 6.2709 5.6368 7.4642 7.1561 6.3879 4.0792 14.3820 1.6522 1.9779 6.5242 1.5398 9.0137 2.9623 3.0642 2.8625 1.7907 1.7522 1.3394 5.2783 2.7884 1.7705 2.6310 4.3273 3.4424 3.3237 4.7524 1.5396 1.8202 3.8387 2.6065 2.8923 8.7861 2.0926 11.9806 1.9931 12.4738 1.1489 2.5058 2.1330 1.4165 7.9841 1.5415 1.3556 1.3410 3.8950 1.3120 1.0581 1.0470 1.2699 1.2010 1.1997 1.1466 1.6324 2.4384 1.6865 1.4897 2.9955 4.8333 9.4974 1.0665 1.0373 1.0401 1.0991 1.1021 1.1042 1.1030 1.1015 1.0889 1.0907 1.0937 1.0948 1.0773 1.0766 1.0764 1.0784 0.0003 0.0012 0.0035 0.0040 0.0048 0.0035 0.0090 0.0240 0.0044 0.0197 0.0150 0.0139 0.0093 0.0295 0.0245 0.0353 0.0637 0.2109 0.1349 0.3452 0.4682 0.4215 0.2766 0.2558 0.2536 0.2990 0.0588 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12.8426 7.0960 133.9464 49.3577 17.0918 93.7527 105.8602 12.4680 23.9525 144.6470 17.7061 25.3038 6.4133 169.2733 17.3126 31.1089 160.0418 76.5511 41.4877 46.2562 32.6423 36.3900 29.6378 13.5119 104.3450 27.2467 60.9826 25.8019 35.5102 13.1773 16.3376 16.9256 1.1872 34.7705 1.5190 6.2427 89.6984 49.4810 38.0389 176.3595 407.3012 8.1798 45.2426 15.9402 133.8789 293.1290 116.8629 215.5403 99.0241 153.7475 376.1589 8.3723 173.7526 80.3647 74.8113 297.5458 164.0544 4.0602 41.2952 37.8314 9.7433 22.4296 7.5768 22.5538 38.3555 41.5324 47.6354 440.5747 364.4147 119.7146 189.6593 216.5410 136.9477 248.6279 34.8712 22.9010 6.4806 15.1909 14.6983 54.7393 38.7338 6.7213 29.2225 1.2375 1.2970 6.4531 20.4371 49.0455 61.7366 38.5220 0.3670 0.2722 0.0404 0.5627 0.7299 1.0158 0.1312 0.1591 1.0960 0.4201 1.7833 2.6450 0.4003 0.3074 0.3538 1.1025 1.6660 1.7057 1.3710 1.7325 1.1037 0.3067 1.3404 1.1017 3.9134 1.3396 0.3880 1.6064 4.2428 1.6111 2.1489 1.3576 3.3020 3.5549 1.2835 1.2361 1.8370 7.5233 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2261.75 2320.44 2340.46 2350.76 2360.46 2371.24 2411.51 2424.25 2451.63 2466.27 2516.91 2550.21 2580.01 2880.02 4595.90 4618.63 4628.97 4669.90 4715.48 4717.99 4728.76 4808.18 4841.97 4900.05 4904.86 4926.48 5497.75 5528.98 5560.18 5569.51 0.338394 0.368141 0.369086 0.271084 -3453.216105 -3453.186357 -3453.185413 -3453.283415 3.287003D-04 MUNgauss RevisionA2.1 retrievium 05-Jul-2021 DUDE CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F C34966505 RHF 6-31G(d) (6D,10F) C1 513.968152 |X|Y|Z| 66.405211 33.006580 122.385263 64.492707 6 6 6 |36.858105| |12.517889|36.858105| |7.825087|13.113616|53.358707| |5.102377|7.712560|19.075060|36.858105| |4.332465|6.555767|10.724588|13.566164|36.858105| |3.304196|4.453128|7.067772|7.875681|13.860532|36.858105| |2.934098|3.730541|6.240357|6.812868|7.951889|13.705636|36.858105| |3.132666|3.899181|7.093825|7.868529|6.871003|7.916275|13.698170|36.858105| |3.961889|5.080851|10.798497|13.483731|7.892971|6.864860|7.950252|13.884099|36.858105| |3.872042|4.477344|9.208375|7.730303|5.109647|4.535286|5.161377|7.907170|13.346963|53.358707| |3.721156|4.048297|7.598716|5.705227|4.116860|3.695534|4.101201|5.661555|7.680313|19.179865|36.858105| |3.786650|4.136001|7.136043|5.281461|4.063306|3.626847|3.861715|4.863362|6.095105|9.752565|11.406773|388.023441| |3.229558|3.324239|5.815599|4.203806|3.249879|2.989789|3.308172|4.328049|5.262789|11.516459|14.082743|50.588186|53.358707| |2.887109|2.861443|4.684139|3.308382|2.687100|2.493016|2.704226|3.337781|3.855051|7.133317|7.648010|42.924023|18.015161|36.858105| |2.966595|2.937475|4.727935|3.323471|2.718607|2.510240|2.692775|3.274892|3.783586|6.646715|7.376966|51.826914|12.630870|17.700937|0.500000| |2.349023|2.363504|3.785273|2.775127|2.343971|2.248346|2.485863|3.019900|3.266520|5.684769|5.379404|32.211771|10.566946|12.219637|0.246719|36.858105| 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|3.009560|2.755570|4.124177|2.732751|2.302905|2.087261|2.146484|2.478190|2.864078|4.674372|4.365815|32.296994|6.749638|6.821807|0.225716|4.930207|30.080208|41.043689|30.182504|11.517066|15.977991|73.516695| |2.730748|2.442635|3.613922|2.379356|2.030146|1.847318|1.893212|2.162868|2.474686|4.030301|3.436269|22.701216|5.553262|5.037734|0.132266|4.085412|29.978034|33.927692|24.297024|10.703027|12.603219|14.201263|36.858105| |2.315976|2.795118|4.396664|4.197230|4.761112|6.997151|10.932250|7.011400|4.766834|5.065021|3.176535|21.603291|3.708031|2.314152|0.063860|2.217164|17.120449|14.991427|20.211776|2.771139|1.852722|3.297643|1.656471|388.023441| |2.138100|2.507738|3.977357|3.663828|3.827129|4.943242|7.322348|6.444331|4.411752|5.040727|3.268277|22.079493|3.887520|2.442259|0.067180|2.406417|18.553574|16.136134|22.806779|2.871507|1.899242|3.377199|1.685017|94.786166|73.516695| |2.190496|2.641294|3.967565|3.659700|4.392750|6.401032|7.319657|4.955481|3.829509|4.160370|2.699586|19.125564|3.178036|2.035211|0.056875|1.946074|14.915556|13.485716|17.542567|2.472117|1.682938|3.022254|1.516524|94.806715|13.540971|73.516695| |2.149653|2.543499|3.956005|3.615537|4.016004|5.335699|6.795837|5.304552|4.006922|4.501472|2.776438|18.103919|3.371886|2.108957|0.057047|2.035506|16.327913|13.823524|18.014769|2.584581|1.722301|3.017854|1.568800|74.250601|13.085339|13.079540|36.858105| |2.191843|2.559430|4.083565|3.694888|3.841885|4.730567|6.180327|5.662660|4.301428|5.011818|3.015598|18.815023|3.722634|2.288627|0.060823|2.219657|18.217579|14.817246|19.517880|2.800494|1.837273|3.179884|1.673923|52.307359|11.635146|9.114564|14.505874|97.533100| |1.875666|2.172409|3.304877|2.910595|3.187496|4.025614|4.812263|4.016252|3.185391|3.740144|2.389307|15.818686|2.964103|1.895715|0.051386|1.861403|15.009861|12.836036|16.557126|2.335646|1.565171|2.746470|1.434736|52.680348|11.395299|11.370174|14.584844|20.081986|97.533100| |2.237261|2.675811|4.068583|3.684871|4.305529|5.702582|6.166145|4.687107|3.818145|4.239091|2.604482|17.117406|3.157188|1.983576|0.053804|1.885926|15.122352|12.938276|16.308586|2.470580|1.663477|2.915578|1.528815|52.285640|9.115397|11.634908|14.520009|20.103435|20.082740|97.533100| |17.547614|8.804547|9.553837|4.767644|3.939304|3.094078|2.826353|3.081448|3.908875|5.419221|4.058462|30.658613|4.794242|3.219124|0.093945|2.555774|18.438817|18.274716|19.099590|4.437348|3.397134|6.301666|3.073888|15.996083|3.759848|3.766244|2.058609|4.736986|4.067626|4.738856|0.500000| |17.561001|8.818628|9.643216|4.749768|3.975991|3.105702|2.813052|3.040711|3.840660|5.288899|3.660251|24.907451|4.468804|2.913016|0.081044|2.369096|17.928840|16.748076|17.597812|4.093489|3.022763|5.308989|2.860819|15.930361|3.693519|3.725556|2.128868|4.958581|4.180036|4.994227|0.300321|0.500000| |17.573254|8.853615|7.683158|4.155134|3.795664|2.982913|2.624889|2.728299|3.305082|4.339722|3.091150|22.805264|3.727748|2.508177|0.071907|2.088638|15.523819|15.142497|15.897228|3.459313|2.618714|4.780022|2.469362|15.114554|3.479816|3.639931|1.983620|4.501717|3.937384|4.679911|0.301824|0.300989|0.500000| |8.855508|17.512731|12.323185|6.896105|6.543638|4.537344|3.724198|3.778532|4.713183|5.520434|3.805088|29.765622|4.217025|2.722903|0.079332|2.276540|16.560391|16.040716|18.158827|3.518468|2.561359|4.746677|2.295474|20.046612|4.487214|4.845467|2.492067|5.527907|4.827373|5.868794|0.211362|0.173174|0.213595|0.500000| |8.890898|17.573244|12.491096|6.819622|6.681021|4.558573|3.685447|3.697869|4.587601|5.379997|3.472079|24.438011|3.992066|2.531811|0.071158|2.142648|16.192431|14.987893|16.858259|3.342428|2.391725|4.281954|2.205068|19.881908|4.370059|4.751074|2.614580|5.878497|5.010085|6.360623|0.173440|0.212466|0.214045|0.301992|0.500000| |7.600220|9.207557|26.049692|9.598688|5.865664|4.341074|4.100317|4.905394|7.537327|10.630677|7.023112|45.647143|7.077568|4.112263|0.115868|3.168379|22.860833|20.923680|24.266849|5.213664|3.585019|6.391029|3.064548|21.289948|4.985797|4.763025|2.687045|6.330167|5.124081|6.077429|0.219639|0.196383|0.148877|0.200806|0.182673|0.500000| |4.656657|7.379770|9.713722|8.863671|17.784240|9.013825|5.668605|4.956359|5.618246|5.629960|3.508441|25.303176|3.893104|2.433053|0.068789|2.124563|15.959886|14.690190|17.573642|3.070567|2.147807|3.878181|1.940046|28.012415|5.723916|6.861286|3.460658|7.367247|6.397345|8.595917|0.113171|0.115686|0.117442|0.214851|0.231867|0.146828|0.500000| |2.962492|3.878814|5.712617|5.619873|8.965387|17.748204|8.910483|5.638550|4.950300|4.916739|3.067299|21.820395|3.485485|2.190757|0.061464|2.002931|15.237918|13.822801|17.301921|2.704804|1.860257|3.345368|1.679233|47.330924|8.108759|12.998078|5.268559|9.818118|9.276794|13.541749|0.076737|0.077280|0.076445|0.112115|0.113451|0.099313|0.217685|0.500000| |2.751218|3.268531|5.739705|5.617625|4.953498|5.636102|8.897206|17.747317|8.991133|9.934731|5.613549|33.042842|6.164566|3.488721|0.093582|3.281109|25.003382|20.459166|30.704451|3.938625|2.505159|4.389888|2.161913|47.421331|13.153504|8.139929|5.209506|13.289038|9.227898|9.693720|0.076328|0.075035|0.067203|0.088118|0.086041|0.115574|0.107627|0.124026|0.500000| |3.540663|3.966756|7.703481|6.204072|4.456815|4.072437|4.659198|6.775832|9.247778|25.991350|9.434181|38.108006|10.957590|5.013321|0.122753|4.147777|32.939691|24.335933|32.459905|5.820101|3.465628|5.737929|2.956292|25.105020|6.286231|5.121296|3.320384|8.653374|6.224174|7.031499|0.099245|0.102379|0.082074|0.098089|0.101043|0.174125|0.102810|0.092313|0.186252|0.500000| |3.060262|3.149523|5.494011|4.006720|3.136611|2.914821|3.247947|4.241277|5.039459|10.955088|9.433035|37.973373|26.010867|9.165963|0.180564|6.904175|55.243014|34.798085|44.392727|9.714647|4.856728|7.503218|3.899736|19.234781|5.035698|4.083550|2.537308|6.448745|5.013001|5.342831|0.090252|0.088611|0.072476|0.080207|0.079063|0.131833|0.076713|0.069579|0.125195|0.258637|0.500000| |2.733834|2.593642|4.103057|2.801031|2.323383|2.142382|2.272324|2.708316|3.107687|5.489453|4.811485|27.489423|9.463234|9.084706|0.180292|6.905746|55.305612|44.985246|34.691230|26.051825|9.318636|10.860465|7.566595|14.039923|3.635396|3.122045|1.875662|4.618363|3.823782|4.039103|0.083131|0.080066|0.066733|0.066854|0.065276|0.097780|0.059769|0.053115|0.077386|0.116953|0.198881|0.500000| |2.906629|2.568267|3.810674|2.476611|2.100975|1.898369|1.937082|2.214888|2.558306|4.186343|3.461677|22.069774|5.576578|4.692535|0.119056|3.775685|29.306090|29.425320|22.908996|9.726137|8.835756|10.807025|17.558836|11.975575|3.022179|2.733052|1.612057|3.891513|3.302901|3.555164|0.089653|0.086916|0.072486|0.065835|0.064800|0.089706|0.055858|0.047834|0.061123|0.086875|0.112699|0.212388|0.500000| 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