Version2.3 2021-04-02T15:56:50Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)CSC2=NC(=O)[C@H]3[C@H](CC(=O)NC3=N2)c4ccc(cc4)OCC(=O)N)F C64774140 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)CSC2=NC(=O)[C@H]3[C@H](CC(=O)NC3=N2)c4ccc(cc4)OCC(=O)N)F C01[X(C22H19F1N4O4S1)] 147 C1 522 NC(=O)COc1ccc(cc1)[C@H]1CC(=O)NC2=NC(=NC(=O)[C@@H]12)SCc1ccccc1F NC(=O)COc1ccc(cc1)[C@H]1CC(=O)NC2=NC(=NC(=O)[C@@H]12)SCc1ccccc1F NC(=O)COc1ccc(cc1)[C@H]2CC(=O)NC3=NC(=NC(=O)[C@@H]23)SCc4ccccc4F InChIKey=YBFUBBUUZUFXOH-BEFAXECRSA-N InChI=1S/C22H19FN4O4S/c23-16-4-2-1-3-13(16)11-32-22-26-20-19(21(30)27-22)15(9-18(29)25-20)12-5-7-14(8-6-12)31-10-17(24)28/h1-8,15,19H,9-11H2,(H2,24,28)(H,25,26,27,29,30)/t15-,19+/m1/s1 InChI=1/C22H19FN4O4S/c23-16-4-2-1-3-13(16)11-32-22-26-20-19(21(30)27-22)15(9-18(29)25-20)12-5-7-14(8-6-12)31-10-17(24)28/h1-8,15,19H,9-11H2,(H2,24,28)(H,25,26,27,29,30)/t15-,19+/m1/s1/f/h25H,24H2 c1ccc(c(c1)CSC2=NC(=O)[C@H]3[C@H](CC(=O)NC3=N2)c4ccc(cc4)OCC(=O)N)F C01[X(C22H19F1N4O4S1)] 147 C01 522 NC(=O)COc1ccc(cc1)[C@H]1CC(=O)NC2=NC(=NC(=O)[C@@H]12)SCc1ccccc1F NC(=O)CO[C]1[CH][CH][C]([CH][CH]1)[C@H]1CC(=O)NC2=N[C]([N]C(=O)[C@@H]12)SC[C]1[CH][CH][CH][CH][C]1F NC(=O)CO[C]1[CH][CH][C]([CH][CH]1)[C@H]2CC(=O)NC3=N[C]([N]C(=O)[C@@H]23)SC[C]4[CH][CH][CH][CH][C]4F InChIKey=YBFUBBUUZUFXOH-BEFAXECRSA-N InChI=1S/C22H19FN4O4S/c23-16-4-2-1-3-13(16)11-32-22-26-20-19(21(30)27-22)15(9-18(29)25-20)12-5-7-14(8-6-12)31-10-17(24)28/h1-8,15,19H,9-11H2,(H2,24,28)(H,25,26,27,29,30)/t15-,19+/m1/s1 InChI=1/C22H19FN4O4S/c23-16-4-2-1-3-13(16)11-32-22-26-20-19(21(30)27-22)15(9-18(29)25-20)12-5-7-14(8-6-12)31-10-17(24)28/h1-8,15,19H,9-11H2,(H2,24,28)(H,25,26,27,29,30)/t15-,19+/m1/s1/f/h25H,24H2 3196.7773976243 -1858.4018478 1-A 20438.1290 118 404 522 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3199.9610 3217.3267 3241.1251 3286.7640 3295.5242 3307.3889 3358.7905 3363.8304 3375.3979 3384.0457 3390.7892 3393.3826 3402.9265 3403.9874 3409.8257 3819.6407 3829.0975 3952.9045 7.2855 5.8488 5.9913 7.6704 6.8832 4.5710 7.0737 6.2887 8.6431 8.6918 6.9385 7.1916 3.0785 4.9196 7.7411 13.3500 6.8938 6.7566 7.2311 5.8896 5.8313 7.4824 1.5589 2.9961 2.7092 5.4439 4.4436 4.8958 7.0022 9.1698 3.5120 4.0911 4.7085 4.2619 2.1674 3.6130 2.3308 3.1152 6.8136 5.7248 4.4644 4.0210 3.0185 3.6408 4.6131 3.1523 5.8802 5.1251 3.1553 4.5589 8.9818 5.9237 4.8394 1.6245 4.8180 3.3926 4.4033 4.9899 1.8656 2.1484 5.1340 4.3356 1.2680 1.9759 3.1133 3.1450 1.4799 1.6979 3.6869 3.0917 3.9747 1.4026 2.5183 1.7152 1.5479 2.4206 1.3130 2.3037 1.9744 2.1349 2.6525 1.9569 2.2281 2.3625 2.0885 3.4245 4.8025 1.1046 2.5424 2.1050 2.1886 1.1846 1.5617 1.4544 2.1174 1.5899 3.1304 1.8869 1.1338 2.3823 2.4092 1.5218 1.5334 3.1419 2.5422 1.4207 1.7023 1.5941 2.6070 2.2160 1.7350 1.1283 1.3727 3.0668 1.8457 1.1035 2.7145 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1747.13 1786.71 1799.87 1830.45 1846.68 1857.74 1881.43 1897.60 1942.17 1963.98 1971.10 1988.80 1999.44 2001.18 2017.42 2033.44 2049.48 2050.49 2067.25 2075.63 2091.10 2112.92 2148.95 2193.41 2246.03 2290.09 2314.03 2318.86 2329.69 2343.01 2343.98 2374.51 2410.17 2435.86 2447.95 2552.94 2578.83 2595.08 2618.50 2621.00 2651.77 2872.07 2902.62 2907.00 4568.49 4604.03 4629.02 4663.26 4728.92 4741.52 4758.59 4832.55 4839.80 4856.44 4868.89 4878.59 4882.32 4896.05 4897.58 4905.98 5495.61 5509.22 5687.35 0.418078 0.444540 0.445484 0.354830 -1857.983770 -1857.957308 -1857.956364 -1858.047018 3.040550D-04 MUNgauss RevisionA2.1 retrievium 02-Apr-2021 DUDE c1ccc(c(c1)CSC2=NC(=O)[C@H]3[C@H](CC(=O)NC3=N2)c4ccc(cc4)OCC(=O)N)F C64774140 RHF 6-31G(d) (6D,10F) C1 454.111105 |X|Y|Z| 113.844893 79.601327 33.780279 67.395727 24 6 7 16 20 3 1 |36.858105| |13.744935|36.858105| |7.937193|13.763909|36.858105| |6.949017|8.016302|13.826061|36.858105| |7.874304|6.812985|7.851725|13.768174|36.858105| |13.762640|7.949963|6.883895|8.050298|13.700795|36.858105| |5.000880|4.426336|5.008501|7.564435|12.634679|7.519828|36.858105| |4.042560|3.662062|4.046253|5.418838|6.994907|5.402869|10.430065|388.023441| |3.044849|2.798845|3.051565|3.856885|4.620530|3.842851|6.869091|77.512625|36.858105| |2.898682|2.666563|2.905825|3.662961|4.377039|3.649162|6.682153|51.380625|14.901367|53.358707| |2.405313|2.238261|2.410600|2.913864|3.332839|2.905457|4.525860|34.543408|8.321188|18.791201|36.858105| |2.241318|2.097039|2.250596|2.680941|3.019573|2.666459|3.951836|27.691592|5.626635|11.494754|15.984515|73.516695| |2.150510|2.010733|2.143697|2.525953|2.833959|2.537590|3.621955|30.307620|6.977028|10.400040|12.494477|14.411789|36.858105| |2.092090|1.932710|2.025964|2.356165|2.673948|2.461107|3.352323|27.481237|5.823143|8.594378|9.139739|12.546607|17.459016|0.500000| |1.858223|1.768277|1.891664|2.187315|2.374706|2.137367|2.906845|23.389290|4.680056|6.889416|7.328492|11.554460|12.307405|0.247305|36.858105| 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|2.267661|2.124147|2.269877|2.679131|2.998637|2.675815|3.789201|35.896870|8.450059|9.406951|7.602662|9.397856|12.722887|0.255438|7.564698|0.155206|6.592314|7.766517|9.666724|19.108894|36.858105| |2.629997|2.449229|2.636986|3.183114|3.630457|3.170717|4.721052|52.526056|13.774979|10.784402|6.751825|8.441693|7.767051|0.176887|5.221547|0.117901|4.585696|5.331126|7.543581|11.451870|14.975771|53.358707| |1.834465|1.777771|1.934792|2.241898|2.369668|2.092238|2.872755|22.849937|4.373263|6.357103|6.055411|9.919803|7.381888|0.151870|12.473449|0.249881|7.393184|5.760335|7.978054|7.457154|6.035350|6.447231|36.858105| |1.767082|1.731291|1.891822|2.170447|2.251799|1.990277|2.660447|21.771455|3.934374|5.307475|4.519066|7.228702|5.455558|0.119792|7.391676|0.157125|6.319524|5.888180|8.703312|7.528051|5.441670|6.108509|13.635649|36.858105| |1.707070|1.698400|1.875009|2.135110|2.161529|1.899450|2.500202|19.933664|3.387825|4.584389|3.701659|6.132624|4.057728|0.093069|4.958451|0.117551|4.361460|4.195874|6.688687|5.560777|4.094969|5.015882|7.866383|13.827908|36.858105| |1.705688|1.707789|1.899180|2.165580|2.170935|1.894339|2.507347|19.095307|3.193681|4.506366|3.628574|6.293939|3.689724|0.085637|4.393965|0.111397|3.670102|3.389418|5.395134|4.569164|3.534373|4.454500|6.781834|7.937872|13.702673|36.858105| |1.763645|1.750469|1.940971|2.234280|2.272603|1.978470|2.677873|19.770253|3.406822|5.084111|4.281472|7.822869|4.133374|0.095061|4.997688|0.133352|3.843485|3.358922|5.201629|4.543517|3.673171|4.569555|7.848597|6.897297|7.954716|13.757859|36.858105| |1.829808|1.786106|1.958922|2.273961|2.377660|2.081531|2.877091|21.573807|3.969410|6.134123|5.729181|10.601331|5.664739|0.124485|7.573229|0.203460|5.014880|4.077163|6.018732|5.464386|4.568457|5.362408|13.732792|8.015965|6.919792|7.945512|13.723557|36.858105| |1.617884|1.640677|1.831794|2.058268|2.022111|1.771120|2.274368|17.057785|2.719272|3.789851|2.943442|5.144021|2.945343|0.070538|3.353208|0.086967|2.939463|2.792982|4.589564|3.786455|2.888322|3.756453|4.585989|5.302732|8.215778|14.130869|7.859713|5.197766|73.516695| |1.579097|1.610582|1.801551|2.010849|1.958434|1.717960|2.179474|15.787294|2.469320|3.511217|2.704424|4.859769|2.616057|0.063748|2.913099|0.078084|2.539053|2.385116|3.926122|3.249867|2.516196|3.315196|3.774571|3.998477|5.281695|8.046841|6.722069|4.514330|24.421968|36.858105| |1.465057|1.507791|1.682303|1.843846|1.773579|1.571306|1.927827|13.965415|2.121194|2.964341|2.242991|3.999809|2.190940|0.054377|2.396628|0.064239|2.162519|2.074217|3.486369|2.824535|2.150378|2.867453|2.961548|3.198381|4.084500|5.224731|4.397901|3.337125|14.322779|12.505970|36.858105| |1.390568|1.429833|1.585685|1.726024|1.663693|1.485222|1.798222|13.235015|2.003219|2.759992|2.089647|3.688052|2.083665|0.051996|2.290342|0.060924|2.116880|2.055446|3.505817|2.774791|2.073188|2.754918|2.803772|3.121113|4.012850|4.751590|3.846749|3.038385|12.635458|7.960201|15.997965|73.516695| |1.443398|1.495279|1.670595|1.815243|1.730475|1.536901|1.858079|13.170605|1.967243|2.768160|2.071435|3.730059|1.988240|0.049857|2.133724|0.057877|1.922532|1.843443|3.097864|2.529186|1.942390|2.617933|2.559720|2.679564|3.245453|4.019493|3.677921|2.902609|9.521135|7.898757|14.006326|15.083188|53.358707| |4.677404|5.314957|8.188464|14.307981|8.154497|5.315545|6.792266|37.444589|3.990859|5.210247|3.065142|5.019271|2.641549|0.066941|2.322395|0.060750|2.040222|2.095658|3.385700|3.282273|2.795378|4.493161|2.449026|2.388626|2.393204|2.460496|2.525267|2.518370|4.185655|2.307204|2.104159|3.468657|2.820827|97.533100| |17.728852|8.904883|5.644495|4.992270|5.622307|8.924464|4.081974|24.680345|2.722397|3.543219|2.205924|3.678160|1.997606|0.054641|1.734966|0.046463|1.606903|1.664377|2.753041|2.563293|2.098142|3.266063|1.698335|1.635944|1.575639|1.569440|1.622008|1.687892|2.648933|1.454849|1.355287|2.296085|1.818214|8.327201|0.500000| |8.903911|17.724163|8.938445|5.683320|4.921297|5.648595|3.541840|21.754240|2.423948|3.155178|1.987343|3.335333|1.807668|0.048476|1.609456|0.042947|1.487788|1.541001|2.566505|2.352982|1.904981|2.948483|1.620050|1.586117|1.563517|1.572330|1.603816|1.627845|2.705894|1.499372|1.416963|2.398032|1.920852|9.624651|0.214315|0.500000| |5.626776|8.841108|17.742022|8.981526|5.629295|4.960171|4.106166|24.798505|2.739873|3.567353|2.219576|3.711465|1.993063|0.052114|1.788576|0.047358|1.626306|1.680354|2.779951|2.576568|2.106787|3.288316|1.851558|1.827688|1.835975|1.869715|1.894192|1.884271|3.249925|1.809487|1.708982|2.864696|2.326765|16.836089|0.123632|0.212993|0.500000| |8.929829|5.652369|4.957038|5.698184|8.945426|17.709501|6.987737|37.866912|3.960765|5.155721|3.027932|4.930096|2.648643|0.072688|2.198747|0.058655|1.995205|2.059081|3.327952|3.250011|2.773659|4.446646|2.108672|1.986250|1.870385|1.854654|1.949621|2.081961|3.056204|1.661455|1.513381|2.548866|2.006536|9.614397|0.215567|0.124191|0.107636|0.500000| |4.701645|3.966783|4.202183|5.668421|8.880954|7.078855|17.655223|56.488859|6.511634|9.507807|4.788922|7.577584|3.731119|0.098941|2.942490|0.078339|2.520983|2.535671|3.953235|4.075640|3.750139|6.128214|2.818277|2.553911|2.365582|2.374228|2.576851|2.825411|3.802972|2.058786|1.817313|3.016203|2.387418|11.327848|0.111606|0.090323|0.097175|0.212340|0.500000| |4.199057|3.970263|4.713535|7.098195|8.851684|5.638438|17.679115|56.553862|6.542147|9.563402|4.805526|7.639031|3.699226|0.092538|3.037185|0.079764|2.543643|2.551814|3.977274|4.084801|3.753082|6.156157|3.095706|2.841599|2.709515|2.780856|3.013337|3.196168|4.477236|2.435275|2.126327|3.481383|2.797053|17.225923|0.096784|0.090426|0.112514|0.143239|0.303027|0.500000| |1.664433|1.570792|1.644231|1.856596|2.023218|1.885916|2.386802|19.317517|3.560300|4.937731|4.588951|7.523368|6.869241|0.213411|8.839294|0.225185|17.518074|9.096641|12.070727|8.667909|5.673986|5.620751|5.476237|4.666566|3.507465|3.082437|3.278845|4.180718|4.522257|2.254352|1.945142|3.380459|2.387338|4.319141|0.043937|0.040150|0.043177|0.054669|0.068153|0.066800|0.500000| |1.569327|1.505615|1.594714|1.794877|1.912067|1.759840|2.230379|18.006622|3.237118|4.446056|4.012095|6.679974|5.535832|0.144214|8.710706|0.204390|17.619002|9.061469|13.272750|7.890142|4.962484|5.112470|6.916824|6.453817|4.567349|3.793144|3.879316|4.873334|5.425724|2.614232|2.234815|3.928592|2.678537|4.255108|0.041203|0.038631|0.042368|0.050128|0.062175|0.063630|0.303724|0.500000| |2.030944|1.925121|2.035789|2.323091|2.524004|2.316027|2.959684|28.078127|5.002397|5.579211|4.214407|6.058145|5.712686|0.145159|4.999684|0.109946|5.654091|9.348631|13.962900|25.915441|9.443657|10.654284|4.448087|4.754968|3.749654|3.080786|2.986697|3.436933|4.668496|2.256849|1.995624|3.514195|2.438443|5.409377|0.052882|0.048747|0.053198|0.066101|0.079817|0.080062|0.136819|0.129985|0.500000| |1.731960|1.690806|1.832477|2.086178|2.173320|1.943454|2.540289|21.383370|3.811923|4.932306|4.104048|6.425558|5.247612|0.119378|6.755648|0.141181|6.995782|7.552976|11.406374|9.050425|5.736331|6.287609|8.824356|17.736722|9.076477|5.680020|4.967435|5.660139|7.666812|3.353994|2.818562|5.003825|3.254866|5.096271|0.044765|0.043155|0.049094|0.054121|0.067852|0.073733|0.139170|0.200393|0.160649|0.500000| |1.638161|1.640239|1.808692|2.035479|2.039371|1.803911|2.311917|18.584079|3.040833|4.013099|3.143648|5.188856|3.451911|0.081516|4.040272|0.097111|3.803018|3.858112|6.453669|5.113669|3.628465|4.561350|5.606463|8.902436|17.743545|8.963369|5.669028|4.978464|13.520367|4.895911|4.108740|7.580395|4.380644|5.122286|0.042106|0.042187|0.049539|0.049147|0.060415|0.068826|0.086849|0.111825|0.099665|0.218308|0.500000| |1.733178|1.728545|1.919778|2.198371|2.218224|1.933514|2.584865|18.408862|3.079384|4.674767|3.850491|7.329098|3.558596|0.084437|4.106106|0.114559|3.243178|2.853699|4.487017|3.882918|3.151249|4.015638|5.630535|4.968484|5.637510|8.862148|17.760175|8.968872|12.429098|7.401278|4.666653|6.909338|5.524021|5.606684|0.044288|0.044109|0.052291|0.052733|0.069387|0.081622|0.079554|0.090685|0.071833|0.107830|0.124186|0.500000| |1.848094|1.790699|1.951626|2.267190|2.398613|2.111867|2.923872|21.158916|3.897735|6.375476|6.271519|13.327811|5.653956|0.129204|7.075190|0.221569|4.636973|3.694175|5.470561|4.981299|4.262323|5.054763|8.935606|5.675718|4.978698|5.668692|8.980457|17.746194|7.464373|3.918143|2.985005|4.800196|3.655956|5.585545|0.047475|0.045280|0.051855|0.059116|0.081585|0.090465|0.113731|0.122351|0.087078|0.123973|0.107999|0.218994|0.500000| |1.502605|1.522401|1.686985|1.877023|1.847452|1.635343|2.061100|14.806453|2.340689|3.377949|2.657352|4.883370|2.573750|0.063321|2.922265|0.080234|2.544461|2.335229|3.842950|3.129700|2.417685|3.138551|3.742997|3.816800|4.793361|7.106472|6.813985|4.615860|16.514162|17.528063|8.986674|11.572107|9.251849|4.777109|0.038655|0.039441|0.046839|0.044243|0.054830|0.063654|0.063236|0.073551|0.059828|0.088910|0.120485|0.227175|0.114197|0.500000| |1.700047|1.741385|1.968284|2.215670|2.141640|1.856114|2.391300|16.978230|2.635609|3.791160|2.870846|5.181300|2.689220|0.065243|2.911743|0.078232|2.485868|2.340953|3.812443|3.254358|2.577501|3.452848|3.727097|3.807142|4.785986|7.069591|6.721117|4.575145|16.565605|17.531994|8.826923|10.584312|10.114717|5.814352|0.043226|0.044822|0.055002|0.049552|0.062311|0.075580|0.061692|0.069673|0.062742|0.088697|0.120515|0.221706|0.113146|0.301040|0.500000| 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