Version2.1 2021-01-08T06:37:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 20-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)C(=O)OCC(=O)Nc2c(ccs2)C(=O)N)OCC(=O)Nc3ccccc3F C28624370 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)C(=O)OCC(=O)Nc2c(ccs2)C(=O)N)OCC(=O)Nc3ccccc3F C01[X(C22H18F1N3O6S1)] 147 C1 535 O=C(Nc1ccccc1F)COc1ccccc1C(=O)OCC(=O)Nc1sccc1C(=O)N O=C(Nc1ccccc1F)COc1ccccc1C(=O)OCC(=O)Nc1sccc1C(=O)N NC(=O)c1ccsc1NC(=O)COC(=O)c2ccccc2OCC(=O)Nc3ccccc3F InChIKey=HCVHVBDVCMHEKD-UHFFFAOYSA-N InChI=1S/C22H18FN3O6S/c23-15-6-2-3-7-16(15)25-18(27)11-31-17-8-4-1-5-13(17)22(30)32-12-19(28)26-21-14(20(24)29)9-10-33-21/h1-10H,11-12H2,(H2,24,29)(H,25,27)(H,26,28) InChI=1/C22H18FN3O6S/c23-15-6-2-3-7-16(15)25-18(27)11-31-17-8-4-1-5-13(17)22(30)32-12-19(28)26-21-14(20(24)29)9-10-33-21/h1-10H,11-12H2,(H2,24,29)(H,25,27)(H,26,28)/f/h25-26H,24H2 c1ccc(c(c1)C(=O)OCC(=O)Nc2c(ccs2)C(=O)N)OCC(=O)Nc3ccccc3F C01[X(C22H18F1N3O6S1)] 147 C01 535 O=C(Nc1ccccc1F)COc1ccccc1C(=O)OCC(=O)Nc1sccc1C(=O)N O=C(N[C]1SC=[CH][C]1C(=O)N)COC(=O)[C]1[CH][CH][CH][CH][C]1OCC(=O)N[C]1[CH][CH][CH][CH][C]1F NC(=O)[C]1C=CS[C]1NC(=O)COC(=O)[C]2[CH][CH][CH][CH][C]2OCC(=O)N[C]3[CH][CH][CH][CH][C]3F InChIKey=HCVHVBDVCMHEKD-UHFFFAOYSA-N InChI=1S/C22H18FN3O6S/c23-15-6-2-3-7-16(15)25-18(27)11-31-17-8-4-1-5-13(17)22(30)32-12-19(28)26-21-14(20(24)29)9-10-33-21/h1-10H,11-12H2,(H2,24,29)(H,25,27)(H,26,28) InChI=1/C22H18FN3O6S/c23-15-6-2-3-7-16(15)25-18(27)11-31-17-8-4-1-5-13(17)22(30)32-12-19(28)26-21-14(20(24)29)9-10-33-21/h1-10H,11-12H2,(H2,24,29)(H,25,27)(H,26,28)/f/h25-26H,24H2 3432.3823475065 -1953.113665 1-A 19250.6755 122 413 535 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98343 -26.30377 -20.62062 -20.60701 -20.55671 -20.55492 -20.53825 -20.52560 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314.4275 328.6191 337.2344 344.9166 355.3935 399.4030 413.2135 430.9390 465.1592 482.4342 509.9819 514.8144 543.1126 553.7588 569.6928 579.0116 592.5450 598.9189 612.7555 626.8545 629.5536 656.4887 668.1393 674.1050 683.2459 715.2777 724.8155 746.5048 765.9970 777.6650 783.6351 785.7782 792.9821 796.8587 821.1417 855.5025 857.4387 880.6051 883.0014 889.8303 901.8109 909.6080 923.1850 948.0607 978.0902 979.6705 980.7030 1021.2644 1056.8144 1071.7697 1092.8491 1094.7836 1110.4651 1121.3142 1123.4581 1138.8658 1144.0737 1152.3472 1160.8024 1192.9716 1205.6379 1211.8093 1222.4236 1224.9033 1232.2357 1249.9802 1274.2852 1300.9819 1312.2546 1320.9262 1336.8124 1337.1791 1375.8589 1389.9579 1398.0655 1411.5226 1418.8862 1426.1896 1439.1594 1457.5937 1467.5527 1489.4948 1544.2003 1544.3417 1566.9279 1614.2239 1616.7152 1625.3867 1626.8209 1642.2289 1670.2776 1675.2849 1723.6371 1746.2668 1759.7774 1782.6364 1800.0599 1805.3257 1811.4161 1821.6061 1907.7212 1953.6638 1985.2242 1996.8932 3241.3567 3271.4323 3297.4680 3328.5503 3368.5248 3369.8271 3385.5998 3390.2318 3396.6453 3400.4938 3402.7680 3420.6279 3444.3378 3456.5367 3751.3352 3808.5116 3845.0078 3976.2581 7.0803 8.2154 7.3665 6.5739 6.8492 6.9790 5.3167 6.9361 6.8092 6.2848 7.6681 7.7376 4.8360 7.3819 3.3744 5.3080 7.8741 5.8195 5.5963 6.7883 5.5532 5.2010 5.7372 10.1459 1.7860 3.4843 4.5129 4.8129 4.9055 7.7653 8.3158 8.5120 6.3925 5.6199 5.5596 3.3304 5.4731 2.2508 5.1094 3.5413 2.0686 5.6808 4.0735 4.1402 3.1791 4.3440 7.0797 4.6014 3.6691 3.1202 4.8446 5.3480 5.1156 1.1607 1.3835 4.9713 4.2191 4.2087 1.3173 5.4910 1.2646 1.4862 6.4465 5.1855 4.2720 5.0472 4.8842 5.5119 5.3198 1.4168 1.5630 4.6390 1.3138 4.6400 1.4201 3.0113 1.7808 1.2994 4.5103 1.3534 2.0634 2.0430 2.2409 2.6091 3.8357 1.7214 2.1116 2.9891 2.2777 1.2739 2.1773 2.5514 2.8073 1.8653 2.2311 1.6913 2.0335 2.4100 1.3581 3.3899 2.2822 1.7097 1.6493 1.8017 2.5149 2.3447 2.2055 2.8633 1.6720 1.6445 4.4726 2.1690 1.2426 2.0000 1.1546 2.3898 2.5182 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1.9342 3.1186 1.8347 3.9281 4.1641 7.0935 4.6075 4.6745 11.3343 2.4838 10.6846 8.8492 9.3808 13.0183 20.1313 25.5365 25.9052 6.5526 6.6832 7.0977 7.2341 7.2760 7.2846 7.3882 7.4058 7.4182 7.4745 7.4702 7.5473 7.6848 7.6989 8.9562 9.2267 9.1324 10.2785 0.2246 0.3961 0.0818 1.9017 2.1506 0.6981 4.6600 6.9736 2.0275 0.8736 1.5952 8.6395 4.3900 7.8286 8.5874 4.3377 1.3488 4.7309 4.2564 8.1028 6.7914 21.0517 19.3175 6.8765 152.9788 54.7057 18.5357 1.6781 4.3386 4.7339 6.7691 9.9846 20.1997 4.5237 30.1613 2.4692 11.5708 34.4216 6.2482 18.1303 1.6858 8.0088 7.4943 2.5548 27.1314 2.6446 3.6676 5.5090 21.8393 6.4647 47.5406 7.1757 6.0874 65.3271 9.1278 0.8327 22.5394 1.5270 145.2222 46.9767 39.3254 141.6390 46.1155 8.8635 8.3762 9.6530 8.0647 14.2456 36.8247 1.7690 5.4653 16.7012 0.1081 5.9250 7.9180 16.8633 9.2796 0.9772 33.6179 1.3954 9.2233 6.2079 2.5993 2.1028 66.0874 7.8140 5.3787 1.8058 17.1430 17.9292 190.3604 208.7501 7.9823 9.6510 73.9845 36.7872 8.4494 23.4084 79.5396 772.3841 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|13.773929|7.988266|6.882913|7.919018|13.708525|36.858105| |5.056449|4.472949|5.039086|7.578627|12.804099|7.655748|36.858105| |4.009696|3.775454|4.407112|6.426928|7.968653|5.354379|16.017707|73.516695| |4.628479|3.870896|4.033499|5.295984|8.146345|6.938204|14.287576|15.341900|73.516695| |3.482254|3.027725|3.161464|3.960616|5.239037|4.656781|8.187395|12.986595|24.200777|36.858105| |3.232858|2.806826|2.882045|3.496033|4.481826|4.182067|6.305297|10.939466|14.094691|12.518318|36.858105| |3.577091|3.038424|3.054386|3.647709|4.752495|4.650698|6.169724|10.242813|12.615118|7.970486|15.963141|73.516695| |2.626789|2.345037|2.418427|2.860314|3.442914|3.222507|4.531245|8.414078|9.379759|7.914760|14.003067|15.013652|53.358707| |2.339284|2.108524|2.155817|2.483676|2.900517|2.774492|3.580274|6.683210|7.006615|5.093845|7.805797|11.923472|18.813290|36.858105| |2.006237|1.836625|1.881740|2.136498|2.426469|2.322553|2.912728|5.475262|5.609457|3.950195|5.148850|8.052116|10.663711|13.925419|36.858105| 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|1.651969|1.538793|1.583471|1.773460|1.958924|1.870496|2.293187|4.305001|4.380923|2.991553|3.377715|5.292227|6.056608|5.178594|7.885128|6.450128|4.464198|27.246469|14.086155|15.203148|53.358707| |4.613882|5.226897|7.955838|14.172051|8.119526|5.270668|6.821283|12.402123|8.437419|3.822541|3.349784|5.989257|3.850052|2.454399|2.139566|1.929045|1.985804|16.817677|2.055040|3.933241|2.455390|73.516695| |3.782324|4.487066|6.623123|7.968349|5.278683|3.993465|4.649999|8.855978|6.308798|3.040397|2.781312|5.010883|3.313446|2.176001|1.933469|1.772761|1.826618|15.126356|1.859912|3.518513|2.255967|24.202641|36.858105| |2.983972|3.334264|4.367184|5.221853|4.122834|3.220270|4.086139|8.441201|5.717852|2.915021|2.698856|4.758023|3.315686|2.193048|1.976239|1.809531|1.844449|15.028152|1.920040|3.640020|2.338055|14.090603|12.520515|36.858105| |2.591919|2.912534|3.678115|4.072440|3.312584|2.720563|3.251801|6.526505|4.754177|2.468623|2.322053|4.107496|2.908276|1.958834|1.792395|1.661329|1.691046|13.526207|1.748030|3.287821|2.157203|9.691025|8.150751|15.865706|73.516695| |2.894619|3.084047|3.879351|4.924148|4.260530|3.260680|4.665338|10.594921|6.448392|3.389458|3.112650|5.347756|3.848560|2.504961|2.247386|2.024022|2.043270|16.745941|2.196136|4.212280|2.641941|12.938819|7.833028|14.148226|14.896328|53.358707| |2.411916|2.518924|3.017856|3.642249|3.348400|2.697558|3.774240|8.470449|5.572347|3.096054|2.901297|4.892591|3.747680|2.478338|2.278093|2.053046|2.040885|16.305992|2.262638|4.343376|2.747540|8.474503|5.030972|7.757799|11.700265|18.443024|36.858105| |2.120082|2.232072|2.628928|3.023193|2.765995|2.311360|3.005573|6.417173|4.569337|2.549502|2.453653|4.203161|3.225584|2.197176|2.057908|1.894481|1.886532|14.730589|2.041749|3.851305|2.528744|6.697959|4.212097|6.290769|11.611176|10.472859|13.709871|36.858105| |1.860851|1.932671|2.219007|2.513239|2.365025|2.024336|2.593814|5.441315|4.078430|2.333611|2.269385|3.851297|3.065794|2.119007|2.029999|1.877823|1.845509|14.075037|2.043526|3.841457|2.567816|5.340957|3.233245|4.330108|7.993729|6.960049|7.915187|13.736351|36.858105| |1.808320|1.847826|2.095690|2.396119|2.316396|1.990897|2.608530|5.492814|4.189678|2.463531|2.385754|3.963700|3.295216|2.267890|2.202599|2.010415|1.940299|14.666684|2.265414|4.309554|2.849589|5.017651|2.901085|3.694728|6.468573|6.173927|6.812060|7.905146|13.774687|36.858105| |1.977586|1.998860|2.274729|2.668029|2.624861|2.220112|3.062534|6.619148|4.919524|2.945554|2.791310|4.525527|3.860670|2.583180|2.481964|2.205183|2.110944|16.226822|2.583001|5.043406|3.179071|5.639799|3.127121|3.928652|6.475128|7.052836|7.856021|6.857333|7.965185|13.747426|36.858105| |2.294052|2.332767|2.719883|3.299476|3.202825|2.611462|3.804855|8.632974|5.845937|3.410088|3.148854|5.115605|4.184329|2.722649|2.528726|2.228725|2.169404|17.220637|2.574930|5.056151|3.101565|7.310525|3.985989|5.230720|8.027545|10.843877|13.724996|8.017802|6.976446|8.017144|13.872062|36.858105| |2.526047|2.518439|2.924728|3.668402|3.708256|2.961448|4.704399|11.033058|7.268753|4.331187|3.770408|5.900556|4.926993|3.054659|2.779632|2.381066|2.305597|18.717449|2.855048|5.783099|3.354893|8.046996|4.020877|4.808296|7.042193|9.698135|8.153162|5.306678|4.686066|5.304001|8.167047|14.273486|97.533100| |17.738085|8.901050|5.631124|4.934997|5.627031|8.917911|4.120988|5.985153|7.119483|3.145142|2.983019|5.905109|3.350672|2.225068|1.920788|1.789671|1.909156|16.406505|1.786495|3.304349|2.161809|6.509449|3.128299|2.557747|4.032328|3.393836|2.129685|1.898604|1.689306|1.648674|1.791757|2.044467|5.032466|0.500000| |8.922231|17.716802|8.958599|5.657559|4.950662|5.665434|3.571414|5.549931|5.671934|2.592928|2.437146|4.673747|2.830957|1.897959|1.673405|1.569005|1.657580|13.855742|1.577644|2.923825|1.931524|7.500628|3.886487|2.972803|4.762728|3.694738|2.263040|2.045835|1.786758|1.701951|1.819134|2.092535|5.008298|0.214337|0.500000| |5.641720|8.928269|17.753569|8.908437|5.626239|4.960299|4.097680|6.739678|5.969970|2.747345|2.526877|4.708070|2.957914|1.960352|1.735213|1.610410|1.681040|13.984770|1.653734|3.097351|2.018395|12.741188|7.272329|4.608013|7.141222|5.238431|3.001794|2.670240|2.239660|2.083922|2.227723|2.648168|6.246502|0.124094|0.216677|0.500000| |8.925897|5.668340|4.961032|5.649653|8.967089|17.765539|7.147172|8.944358|13.962372|5.246245|4.782619|9.688326|4.864113|3.046767|2.511407|2.258265|2.402079|21.804485|2.311351|4.344924|2.707691|7.580615|3.346412|2.834284|4.314505|4.001514|2.508159|2.159733|1.922653|1.915877|2.145113|2.485390|6.394476|0.214782|0.124356|0.107713|0.500000| |3.128501|2.829808|3.046923|3.859938|4.784462|4.032246|7.493979|14.102428|16.498757|17.634996|8.846717|10.785623|9.864394|4.796770|3.902016|3.079673|2.988796|26.555301|3.905859|8.378903|4.201735|7.034319|3.167383|3.143173|4.699383|5.167428|3.541248|2.842452|2.608528|2.807060|3.474379|4.081156|12.467813|0.077916|0.067814|0.074996|0.118811|0.500000| |3.229726|2.789583|2.847201|3.430541|4.402484|4.174164|5.973595|9.339631|17.000295|17.613130|8.924433|11.249323|9.453254|4.706181|3.805719|3.035556|2.973557|26.630372|3.760596|7.853315|4.091453|5.829239|2.667502|2.551892|3.915402|3.949373|2.691959|2.263769|2.102457|2.229500|2.634846|2.967439|8.297853|0.083187|0.067401|0.069370|0.133944|0.300008|0.500000| |2.439706|2.206569|2.295264|2.712840|3.202549|2.959897|4.202646|7.920406|8.698147|7.528177|9.237936|10.775427|25.860577|9.535510|7.446650|4.815420|4.303625|37.546622|7.583524|17.652553|6.744492|4.861004|2.362468|2.396005|3.749762|3.819810|2.784988|2.388629|2.298252|2.518569|3.000126|3.201698|8.640890|0.063435|0.054612|0.057804|0.089770|0.217129|0.196413|0.500000| |1.677420|1.557049|1.584890|1.753805|1.936717|1.880311|2.217073|4.139701|4.146244|2.715593|3.295855|5.604210|5.626403|5.704370|8.543319|17.750607|8.991273|37.696685|6.483531|8.190587|9.343631|3.122536|1.630437|1.673017|2.756100|2.532525|1.905142|1.779788|1.784618|1.916615|2.078113|2.067668|4.909120|0.045164|0.040067|0.041173|0.055691|0.074682|0.073502|0.110688|0.500000| |1.860606|1.712339|1.719657|1.884198|2.093115|2.072205|2.343128|4.312590|4.315347|2.710819|3.438606|6.425595|5.349515|5.424982|5.673784|8.796501|17.793035|55.346450|4.034539|5.924086|5.086753|3.285778|1.719159|1.732258|2.847473|2.580090|1.891532|1.770736|1.734912|1.806824|1.936899|1.984218|4.680556|0.050481|0.044118|0.044401|0.061687|0.071899|0.071757|0.096449|0.205568|0.500000| |1.584592|1.475691|1.509649|1.676390|1.846336|1.779936|2.130672|3.971581|4.050785|2.709276|3.096706|4.996861|5.391260|4.801665|7.280593|7.188353|4.797842|27.201508|9.247754|10.863928|26.140203|3.012935|1.566298|1.616379|2.664594|2.461734|1.872196|1.739388|1.764552|1.936142|2.127358|2.080990|5.005390|0.042565|0.037973|0.039333|0.052632|0.076341|0.075553|0.116659|0.243903|0.113725|0.500000| |1.579749|1.477592|1.523195|1.702120|1.868873|1.781569|2.177607|4.077242|4.164799|2.826380|3.069579|4.789366|5.324671|4.255361|5.756628|4.826751|3.624473|23.026831|9.503965|14.006232|26.047293|3.091348|1.600651|1.662986|2.736842|2.553926|1.960991|1.808090|1.847624|2.065517|2.306499|2.228185|5.427162|0.042193|0.037936|0.039763|0.052421|0.081966|0.079925|0.124035|0.141962|0.086906|0.311522|0.500000| |3.889224|4.719377|6.855370|7.361058|5.024536|3.977760|4.300119|8.076100|5.905391|2.856376|2.701403|4.991510|3.215711|2.146634|1.902764|1.766095|1.841335|15.278872|1.806723|3.375320|2.197678|16.479478|17.576128|8.996059|12.613081|8.496638|4.384235|3.873090|3.024113|2.691190|2.842496|3.511777|7.847462|0.089719|0.115189|0.214957|0.092306|0.081019|0.069714|0.062854|0.045093|0.048504|0.042672|0.043082|0.500000| |3.567539|4.358681|6.338692|6.624702|4.529774|3.621552|3.928953|7.197235|5.606945|2.717349|2.465545|4.417844|2.969972|1.959803|1.760483|1.620271|1.662184|13.594521|1.708028|3.233145|2.089942|16.455059|17.604296|9.019550|13.289618|8.134180|4.282865|3.743818|2.959460|2.663245|2.833830|3.500263|7.926855|0.083182|0.108692|0.216609|0.084785|0.078341|0.067780|0.059302|0.041671|0.043633|0.040378|0.041433|0.300622|0.500000| |3.241673|3.377174|4.259665|5.837897|5.239677|3.798582|6.131006|15.249510|7.961686|4.103698|3.666457|6.233670|4.405062|2.789899|2.453080|2.176185|2.200007|18.432312|2.385653|4.621035|2.824291|15.805323|7.586532|9.478870|10.837163|25.919173|9.254370|5.741672|4.280888|4.059080|4.872234|7.478679|18.435086|0.076477|0.080599|0.112177|0.094834|0.129417|0.094696|0.088782|0.054984|0.056154|0.053447|0.055506|0.168194|0.157586|0.500000| |2.126047|2.275444|2.697253|3.030223|2.705262|2.278198|2.842586|5.926009|4.300657|2.355626|2.280932|3.975500|2.967793|2.037734|1.902866|1.772151|1.783190|13.932010|1.869522|3.494525|2.326491|6.684766|4.468381|6.833185|14.622203|9.522830|8.950197|17.818570|8.912495|5.639755|4.951740|5.689481|9.613864|0.052886|0.058421|0.077611|0.058584|0.071485|0.058390|0.060399|0.046310|0.046895|0.044806|0.046114|0.117270|0.111356|0.144036|0.500000| |1.718519|1.791255|2.038090|2.261755|2.123165|1.846229|2.287617|4.697236|3.632166|2.070295|2.032044|3.482189|2.753261|1.929284|1.863072|1.747494|1.722660|12.983968|1.870300|3.477765|2.378935|4.715003|2.892303|3.752844|7.217898|5.640403|5.647226|8.956487|17.723937|8.923378|5.656133|5.006047|8.338986|0.043644|0.046460|0.057597|0.048775|0.063319|0.052323|0.057079|0.046486|0.045393|0.045771|0.047597|0.076617|0.074789|0.098114|0.216013|0.500000| |1.646808|1.675259|1.874959|2.114760|2.062047|1.802158|2.306743|4.758978|3.776516|2.238989|2.187237|3.634879|3.066853|2.141489|2.118717|1.950667|1.866914|13.845088|2.202452|4.159517|2.819763|4.333159|2.494135|3.064562|5.431194|4.916308|4.921084|5.628468|8.901213|17.727734|8.921280|5.683016|9.603283|0.042067|0.043155|0.051799|0.048538|0.070214|0.057066|0.065443|0.052267|0.048495|0.053347|0.057177|0.065005|0.064465|0.092085|0.124003|0.214363|0.500000| |1.897209|1.893709|2.123613|2.481555|2.496131|2.139677|2.948566|6.261436|4.886507|3.010946|2.842289|4.519303|4.036060|2.691656|2.632549|2.306475|2.166957|16.470408|2.820677|5.608659|3.480589|5.116491|2.769459|3.318723|5.450935|5.756393|5.633434|4.946339|5.636242|8.827811|17.738910|9.013623|16.814964|0.048085|0.047928|0.057304|0.058195|0.099972|0.075855|0.089373|0.060656|0.054822|0.063836|0.070971|0.070286|0.070466|0.116043|0.107546|0.123716|0.212275|0.500000| 1950.542054 -11461.823702 4351.288099 -225.502745 -5385.496293 3432.382595 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