Version2.4 2021-05-29T03:33:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 16-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)Cc2nnc(n2c3ccc(cc3)F)SCc4c5ccccc5oc4C(=O)[O-] C13407659 RHF 6-31G(d) (6D,7F) c1ccc(cc1)Cc2nnc(n2c3ccc(cc3)F)SCc4c5ccccc5oc4C(=O)[O-] C01[X(C25H17F1N3O3S1)] 144 C1 533 Fc1ccc(cc1)n1c(SCc2c(oc3c2cccc3)C(=O)[O-])nnc1Cc1ccccc1 Fc1ccc(cc1)n1c(SCc2c(oc3c2cccc3)C(=O)[O-])nnc1Cc1ccccc1 [O-]C(=O)c1oc2ccccc2c1CSc3nnc(Cc4ccccc4)n3c5ccc(F)cc5 InChIKey=VQJFQSBNZUJVIL-UHFFFAOYSA-M InChI=1S/C25H18FN3O3S/c26-17-10-12-18(13-11-17)29-22(14-16-6-2-1-3-7-16)27-28-25(29)33-15-20-19-8-4-5-9-21(19)32-23(20)24(30)31/h1-13H,14-15H2,(H,30,31)/p-1 InChI=1/C25H18FN3O3S/c26-17-10-12-18(13-11-17)29-22(14-16-6-2-1-3-7-16)27-28-25(29)33-15-20-19-8-4-5-9-21(19)32-23(20)24(30)31/h1-13H,14-15H2,(H,30,31)/p-1/fC25H17FN3O3S/q-1 c1ccc(cc1)Cc2nnc(n2c3ccc(cc3)F)SCc4c5ccccc5oc4C(=O)[O-] C01[X(C25H17F1N3O3S1)] 144 C01 533 Fc1ccc(cc1)n1c(SCc2c(oc3c2cccc3)C(=O)[O-])nnc1Cc1ccccc1 F[C]1[CH][CH][C]([CH][CH]1)[N@]1[C]([N][N][C]1C[C]1[CH][CH][CH][CH][CH]1)SC[C]1=C(O[C]2[C]1[CH][CH][CH][CH]2)[C]([O])=O [O]C(=O)C1=C(CS[C]2[N][N][C](C[C]3[CH][CH][CH][CH][CH]3)N2[C]4[CH][CH][C](F)[CH][CH]4)[C]5[CH][CH][CH][CH][C]5O1 InChIKey=JOHMSCMXKGJXSR-UHFFFAOYSA-N InChI=1S/C25H17FN3O3S/c26-17-10-12-18(13-11-17)29-22(14-16-6-2-1-3-7-16)27-28-25(29)33-15-20-19-8-4-5-9-21(19)32-23(20)24(30)31/h1-13H,14-15H2 InChI=1/C25H17FN3O3S/c26-17-10-12-18(13-11-17)29-22(14-16-6-2-1-3-7-16)27-28-25(29)33-15-20-19-8-4-5-9-21(19)32-23(20)24(30)31/h1-13H,14-15H2 3377.9191489287 -1841.5270211 1-A 16472.2016 119 414 533 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.84802 -26.23185 -20.50645 -20.33709 -20.33481 -15.54812 -15.48503 -15.48388 -11.24624 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419.9418 424.3404 455.4334 474.9642 482.9727 486.9127 504.5552 515.6912 552.6660 608.5074 626.5311 636.9286 638.5561 646.1273 651.3310 671.0932 680.0488 691.0397 696.9236 765.5489 771.5606 776.5523 797.6839 799.0266 817.9802 827.4701 835.5655 842.0708 853.2634 873.2510 898.7823 904.5449 915.2804 919.9400 925.9781 951.9520 958.0156 966.9822 976.2705 1011.1210 1050.7876 1052.3372 1054.0253 1065.5386 1086.5427 1090.0571 1100.6472 1101.7136 1112.0165 1113.9142 1122.7665 1131.7851 1138.8956 1145.6312 1183.9367 1189.0107 1197.4713 1210.8354 1224.5154 1230.2516 1235.8919 1278.5289 1285.9814 1288.7253 1294.7053 1303.1610 1304.7863 1312.2110 1352.7057 1375.1519 1376.4120 1380.5452 1392.8605 1426.7717 1431.1932 1440.7521 1453.1450 1472.1084 1481.9941 1503.6493 1529.3099 1568.1134 1590.5163 1620.5189 1623.1366 1625.5643 1629.3560 1641.8311 1671.4464 1673.0842 1698.7762 1745.8373 1770.2376 1785.1097 1787.3473 1792.9096 1812.3323 1812.4332 1816.2969 1938.1595 3240.9037 3266.4972 3283.3015 3341.3999 3348.6960 3357.3452 3359.0540 3367.3784 3372.2569 3373.9772 3376.6168 3385.7214 3387.2437 3389.4900 3396.8994 3400.5098 3413.0934 6.9132 6.3225 7.3770 9.2817 4.5064 6.8265 6.6599 5.5146 7.1168 5.8873 6.3306 9.8110 9.7917 7.1101 7.0168 6.8563 7.7626 6.4910 5.6809 2.5909 6.5527 3.8771 10.7397 9.7434 3.2373 8.7309 6.8864 7.5586 8.6735 2.9236 3.1059 3.1670 5.6102 3.7096 6.8902 4.7180 6.4168 3.7169 3.9325 4.9316 4.3951 7.0224 7.2665 6.3231 8.3989 7.0954 4.7534 6.7286 2.4289 6.0121 4.9770 2.6516 2.7304 6.4002 1.3687 5.0999 4.1495 9.4933 6.5686 3.3121 3.2663 1.6947 4.5093 1.2494 1.4848 1.4537 1.7506 1.6110 1.3716 2.1759 1.3624 1.2713 5.8006 1.4990 2.8788 2.0406 4.2317 1.3490 2.3495 4.3159 1.4155 1.7832 1.6943 3.5591 2.7728 5.0377 1.8374 1.6722 1.3591 3.1959 2.7265 1.2393 1.3250 1.3122 2.0723 1.7191 2.9493 3.5876 4.2378 2.5167 2.0977 1.4123 1.3454 2.4072 1.7386 3.7240 1.5785 7.6839 3.0609 5.1164 1.1951 1.5021 1.3535 2.7176 2.5859 2.3163 8.4209 2.9524 9.8844 8.2370 6.7896 5.2423 6.9179 5.8977 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2331.57 2335.33 2338.82 2344.28 2362.23 2404.84 2407.20 2444.16 2511.87 2546.98 2568.37 2571.59 2579.60 2607.54 2607.69 2613.25 2788.58 4662.94 4699.76 4723.94 4807.53 4818.03 4830.47 4832.93 4844.91 4851.93 4854.40 4858.20 4871.30 4873.49 4876.72 4887.38 4892.58 4910.68 0.399175 0.424412 0.425356 0.337443 -1841.127846 -1841.102609 -1841.101665 -1841.189578 2.948616D-04 MUNgauss RevisionA2.1 retrievium 29-May-2021 DUDE c1ccc(cc1)Cc2nnc(n2c3ccc(cc3)F)SCc4c5ccccc5oc4C(=O)[O-] C13407659 RHF 6-31G(d) (6D,10F) C1 458.097467 |X|Y|Z| 106.453426 46.158767 54.855958 64.597029 29 6 7 8 16 24 3 1 1 |36.858105| |13.730387|36.858105| |7.930954|13.777812|36.858105| |6.829518|7.905968|13.687300|36.858105| |7.936393|6.894479|7.965656|13.738737|36.858105| |13.778076|7.958828|6.887179|7.901080|13.729628|36.858105| |4.420105|5.011000|7.542514|12.527708|7.526770|5.000091|36.858105| |3.727632|4.324147|6.140491|7.528874|5.267839|3.980113|12.699563|36.858105| |3.262101|3.899373|5.334829|5.569196|4.070929|3.312631|7.739791|14.812761|53.358707| |2.849498|3.315081|4.188211|4.277460|3.396118|2.876391|5.302900|8.900909|19.067289|53.358707| |2.910544|3.274075|4.046926|4.340298|3.586675|3.013362|5.265026|8.849330|12.118522|20.186581|36.858105| |3.411989|3.774447|4.853622|5.774822|4.682913|3.689106|7.480293|14.004829|11.939203|11.914037|13.870830|53.358707| |3.418321|3.538105|4.263285|5.309302|4.932836|3.890342|6.125123|7.611639|7.293234|7.274594|7.543953|18.136153|36.858105| |3.584325|3.598489|4.063860|4.753697|4.727934|4.032541|4.737393|5.434125|5.775646|5.929340|5.835928|10.616859|13.746315|36.858105| |3.263749|3.116702|3.353167|3.902179|4.207252|3.764473|3.805991|4.028590|4.471479|4.538494|4.176509|6.994484|7.953357|13.749685|36.858105| |2.928691|2.772873|3.007644|3.597220|3.960094|3.463826|3.661544|3.731891|4.143475|4.132763|3.707523|6.225387|6.964118|8.008718|13.838991|36.858105| 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|2.243629|2.403340|2.582556|2.565781|2.375632|2.233022|2.623606|3.189980|4.362428|5.361668|4.656604|5.268895|3.716462|4.096710|3.507432|2.942987|2.783637|3.061151|5.777329|49.158468|12.763764|36.858105| |1.919142|2.044293|2.183464|2.172020|2.024594|1.911491|2.244561|2.675157|3.725036|4.528967|3.745002|4.268225|3.013848|3.201580|2.864353|2.512034|2.412563|2.611165|5.065002|38.275147|7.245864|13.134065|36.858105| |1.754406|1.879725|2.021165|2.008810|1.858625|1.746243|2.109398|2.512260|3.586833|4.392981|3.483397|3.907870|2.696212|2.752010|2.470107|2.231052|2.196235|2.393407|4.526679|34.354031|5.685825|7.224805|13.673771|36.858105| |1.562883|1.658524|1.763753|1.755397|1.643620|1.556982|1.833842|2.131458|3.022730|3.581651|2.798229|3.255695|2.288043|2.338902|2.158446|1.982369|1.947828|2.082209|4.102812|25.900198|4.048545|4.997795|7.984308|13.783298|36.858105| |1.504954|1.578847|1.658063|1.652804|1.569060|1.501023|1.704483|1.948191|2.715260|3.144447|2.482649|2.976559|2.143555|2.236723|2.111313|1.936948|1.872911|1.963276|4.068817|22.492385|3.542821|4.559028|6.878577|7.871259|13.628003|36.858105| |1.601556|1.668760|1.739966|1.736018|1.661334|1.598608|1.769233|2.015704|2.766219|3.183076|2.562918|3.116773|2.285793|2.450014|2.334382|2.106643|1.996735|2.072605|4.435843|23.376127|3.815849|5.306975|7.813175|6.741427|7.865750|13.774956|36.858105| |1.811179|1.896895|1.988657|1.982915|1.886473|1.807077|2.016427|2.334445|3.188067|3.727111|3.071467|3.685678|2.699583|2.945405|2.748967|2.416061|2.270605|2.383850|4.990453|29.244148|5.142316|8.465021|13.712095|7.939025|6.974933|8.083635|13.778176|36.858105| |1.964500|2.035951|2.110984|2.107408|2.029621|1.962139|2.104382|2.412846|3.224485|3.701866|3.106461|3.846184|2.895811|3.303072|3.128493|2.669589|2.435880|2.522252|5.523765|28.717250|5.176228|8.536055|8.504591|5.381612|4.693289|5.245086|7.843591|14.235098|73.516695| |2.265433|2.371695|2.484497|2.476444|2.357914|2.260097|2.464008|2.887231|3.826652|4.458898|3.860195|4.728602|3.539317|4.159263|3.748650|3.065873|2.783345|2.947923|6.132943|36.527440|7.476688|14.113368|8.509956|5.259377|4.196385|4.232129|5.404007|8.736908|24.898680|36.858105| |2.586661|2.650741|2.716503|2.713966|2.647904|2.586149|2.605995|2.970363|3.801754|4.239532|3.688491|4.853212|3.812147|4.889003|4.533820|3.485414|3.016702|3.122586|6.972510|31.270826|5.801461|7.217548|5.060446|3.710821|3.134457|3.189324|3.903565|5.264287|13.680891|12.381361|36.858105| |2.389829|2.392671|2.407061|2.418760|2.417926|2.402886|2.307884|2.553839|3.259157|3.556368|3.028857|4.075186|3.268440|4.132100|4.167335|3.301595|2.803189|2.798669|6.907613|25.060752|4.269283|5.244638|4.218763|3.224482|2.856287|3.014221|3.755118|4.751920|12.581138|8.149011|15.660984|73.516695| |3.084576|3.198516|3.295790|3.267241|3.150321|3.063932|3.068134|3.531165|4.434518|4.885937|4.310641|5.832059|4.547349|6.151314|5.209718|3.810407|3.306621|3.520452|7.336938|33.911589|6.387380|6.472615|4.418120|3.415165|2.845131|2.798078|3.257588|4.225908|9.566922|8.176976|15.378499|15.171543|73.516695| |17.711546|8.898946|5.641795|4.928976|5.641766|8.914223|3.537334|3.096352|3.787275|3.393358|2.545126|3.949273|2.933461|3.130347|2.936071|2.644224|2.515976|2.630291|5.441228|15.695770|2.318132|2.095391|1.809284|1.653811|1.485665|1.441129|1.537301|1.727021|3.340750|2.141012|2.455735|4.102975|5.118116|0.500000| |8.905447|17.711513|8.938047|5.634613|4.962743|5.653516|4.091285|3.740818|4.841513|4.226098|3.009800|4.514793|3.069832|3.146718|2.750794|2.446952|2.402921|2.649588|4.891065|17.808054|2.702252|2.341448|2.007148|1.853103|1.640492|1.562148|1.647390|1.865211|3.545322|2.307355|2.555314|4.110848|5.419851|0.214522|0.500000| |5.642022|8.922795|17.710553|8.918015|5.660089|4.958905|7.026553|6.510400|8.665037|6.534024|4.338240|6.674005|4.019543|3.745328|3.054900|2.750004|2.841074|3.364596|5.282772|22.802338|3.276266|2.662072|2.260684|2.116515|1.835773|1.707001|1.775613|2.029467|3.778503|2.502489|2.663901|4.154097|5.696855|0.124078|0.215608|0.500000| |5.650181|4.962214|5.654256|8.921094|17.704068|8.924906|6.982614|4.958085|5.155107|4.382936|3.471193|6.255007|5.181929|4.810166|4.496291|4.515273|4.788990|5.146154|8.528515|20.053270|2.609363|2.295670|1.973658|1.816739|1.614469|1.545023|1.634527|1.847421|3.526642|2.284843|2.551509|4.185715|5.291108|0.124196|0.107675|0.124288|0.500000| |8.917266|5.650594|4.958821|5.634088|8.919033|17.709443|4.082847|3.360499|3.863670|3.437192|2.670137|4.378423|3.504534|3.703777|3.665896|3.455805|3.282821|3.300728|7.125990|16.402431|2.289871|2.080174|1.797983|1.641724|1.476709|1.435052|1.532747|1.720801|3.334479|2.133182|2.455255|4.141018|5.065884|0.214660|0.124140|0.107616|0.215852|0.500000| |3.981435|4.187342|5.591057|8.897467|7.322487|4.778658|17.591290|8.931413|8.032556|6.151350|4.733635|9.248748|6.444756|4.789485|4.021534|4.092655|4.947268|6.605615|7.424071|24.464084|2.951896|2.485780|2.148511|2.020050|1.771299|1.656399|1.721135|1.949845|3.622613|2.360909|2.503208|3.996365|5.149397|0.090600|0.096262|0.141018|0.225360|0.113765|0.500000| |3.988820|4.625212|6.766984|8.882639|5.901589|4.314094|17.581041|9.170274|10.213968|6.732712|4.541390|7.739342|4.640849|3.752221|3.131474|3.055646|3.462777|4.351166|5.781701|22.856847|2.877163|2.380867|2.077383|1.984558|1.738725|1.609891|1.654671|1.865525|3.421122|2.221141|2.311989|3.670254|4.750906|0.090747|0.108886|0.192146|0.152272|0.099807|0.303099|0.500000| |3.725985|3.836127|4.245127|4.615644|4.435269|3.972141|4.390461|5.171190|5.798017|6.115610|5.920485|9.625723|8.839087|17.735641|8.986326|5.695158|4.935981|5.618921|9.623157|39.606437|5.649531|4.782184|3.543499|2.965350|2.483735|2.375485|2.632544|3.238182|6.602602|4.932566|6.145305|8.597378|15.893441|0.091114|0.094877|0.110235|0.118154|0.099780|0.116469|0.098968|0.500000| |3.159860|2.972893|3.081095|3.441067|3.744824|3.554262|3.249095|3.407222|3.923029|4.011120|3.584042|5.665633|5.651813|8.911371|17.749269|8.919380|5.627790|4.950606|16.547249|26.022981|3.543661|3.482299|2.850204|2.422143|2.137221|2.126523|2.390871|2.815482|5.869859|3.916207|5.063562|8.713869|10.053724|0.081064|0.074094|0.078089|0.108137|0.098237|0.093273|0.076183|0.216962|0.500000| |2.539173|2.444821|2.717259|3.317266|3.563819|3.005567|3.664054|3.613966|4.050981|3.948225|3.407623|5.664919|5.628734|4.935945|5.637999|8.947006|17.740026|8.853163|16.751767|22.745932|2.628760|2.445676|2.173155|2.008904|1.807575|1.743282|1.843384|2.061106|3.887104|2.441828|2.606457|4.381526|4.973680|0.063525|0.060194|0.070271|0.117929|0.082988|0.122083|0.087682|0.107277|0.124257|0.500000| |2.798405|2.858751|3.421067|4.332376|4.129309|3.232478|5.668932|6.094815|6.323984|5.987307|5.307405|9.839472|8.922893|5.639614|4.948265|5.681706|8.919252|17.718879|9.612046|30.645040|3.243110|2.804273|2.449925|2.301012|2.012995|1.880071|1.953940|2.218654|4.089628|2.646841|2.728306|4.367022|5.391249|0.067819|0.069811|0.091228|0.130646|0.083479|0.198598|0.130232|0.123706|0.107498|0.212776|0.500000| |2.409162|2.703414|3.013428|2.905405|2.550722|2.353212|3.047135|3.921452|5.848412|7.947663|6.244835|6.193979|3.830973|3.862189|3.124338|2.690451|2.670290|3.095387|5.197078|56.387240|17.618058|8.899923|6.653850|5.937776|4.171656|3.510719|3.621672|4.649586|7.853784|5.717083|4.558816|6.329329|8.781617|0.061470|0.073930|0.090741|0.067090|0.059361|0.077106|0.078194|0.124004|0.082667|0.065445|0.081630|0.500000| |2.922381|3.249964|3.604619|3.504926|3.107107|2.869732|3.523328|4.523162|6.118393|7.614900|6.895097|7.676301|4.974818|5.530327|4.166424|3.340993|3.191968|3.704140|6.271985|56.160210|17.728516|9.047104|5.499792|4.384072|3.359264|3.059759|3.355039|4.404813|8.495288|7.110775|6.602004|8.257993|15.178545|0.073706|0.086891|0.104484|0.080809|0.071783|0.088859|0.086324|0.202394|0.110631|0.075623|0.092734|0.298822|0.500000| |1.789512|1.938430|2.111744|2.095206|1.911289|1.779249|2.232944|2.702864|3.954780|4.980654|3.847241|4.167445|2.785897|2.766101|2.437977|2.217394|2.222170|2.468195|4.456064|37.691404|5.945448|6.371775|8.847853|17.708307|8.901443|5.609118|4.882691|5.632190|7.709751|4.535701|3.388607|5.183910|5.787693|0.046563|0.053076|0.062199|0.051779|0.046148|0.058995|0.058769|0.082299|0.065367|0.056488|0.066828|0.187879|0.124470|0.500000| 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