Version2.2 2021-02-21T12:31:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 16-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(sc1)CN(c2ccc3c(c2)OCCO3)C(=O)Cn4ccc(n4)C(F)(F)F C12678557 RHF 6-31G(d) (6D,7F) c1cc(sc1)CN(c2ccc3c(c2)OCCO3)C(=O)Cn4ccc(n4)C(F)(F)F C01[X(C19H16F3N3O3S1)] 129 C1 471 O=C(N(c1ccc2c(c1)OCCO2)Cc1cccs1)Cn1ccc(n1)C(F)(F)F O=C(N(c1ccc2c(c1)OCCO2)Cc1cccs1)Cn1ccc(n1)C(F)(F)F FC(F)(F)c1ccn(CC(=O)N(Cc2sccc2)c3ccc4OCCOc4c3)n1 InChIKey=YTYLUZJIKJSUHK-UHFFFAOYSA-N InChI=1S/C19H16F3N3O3S/c20-19(21,22)17-5-6-24(23-17)12-18(26)25(11-14-2-1-9-29-14)13-3-4-15-16(10-13)28-8-7-27-15/h1-6,9-10H,7-8,11-12H2 InChI=1/C19H16F3N3O3S/c20-19(21,22)17-5-6-24(23-17)12-18(26)25(11-14-2-1-9-29-14)13-3-4-15-16(10-13)28-8-7-27-15/h1-6,9-10H,7-8,11-12H2 c1cc(sc1)CN(c2ccc3c(c2)OCCO3)C(=O)Cn4ccc(n4)C(F)(F)F C01[X(C19H16F3N3O3S1)] 129 C01 471 O=C(N(c1ccc2c(c1)OCCO2)Cc1cccs1)Cn1ccc(n1)C(F)(F)F O=C(N([C]1[CH][CH][C]2[C]([CH]1)OCCO2)CC1=[CH][CH]=CS1)C[N]1[CH][CH][C]([N]1)C(F)(F)F FC(F)(F)[C]1[CH][CH]N(CC(=O)N(Cc2sccc2)[C]3[CH][CH][C]4OCCO[C]4[CH]3)[N]1 InChIKey=YTYLUZJIKJSUHK-UHFFFAOYSA-N InChI=1S/C19H16F3N3O3S/c20-19(21,22)17-5-6-24(23-17)12-18(26)25(11-14-2-1-9-29-14)13-3-4-15-16(10-13)28-8-7-27-15/h1-6,9-10H,7-8,11-12H2 InChI=1/C19H16F3N3O3S/c20-19(21,22)17-5-6-24(23-17)12-18(26)25(11-14-2-1-9-29-14)13-3-4-15-16(10-13)28-8-7-27-15/h1-6,9-10H,7-8,11-12H2 2874.7687397230 -1812.5323256 1-A 16855.8022 109 362 471 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97626 -26.32479 -26.32248 -26.31985 -20.60015 -20.59886 -20.54248 -15.65666 -15.61056 -15.59826 -11.49246 -11.36905 -11.30305 -11.30296 -11.30104 -11.29877 -11.29805 -11.29698 -11.27957 -11.27805 -11.27413 -11.26825 -11.26537 -11.24885 -11.24390 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5.6521 4.4095 7.9354 4.8809 4.6822 6.2413 4.0669 2.4126 4.3670 3.6630 8.8584 8.6380 4.6386 4.9146 5.6745 7.1664 5.3809 3.2083 3.7054 10.8473 5.6350 3.3108 3.3830 8.0492 7.3019 5.0276 5.0733 3.2265 4.8843 4.5505 4.7657 3.8721 4.9625 1.3467 7.4215 3.8018 5.2293 1.8958 2.6708 3.8900 2.2754 2.0962 1.6776 2.1815 1.5207 1.4010 2.7223 1.4647 2.0941 5.3779 1.3595 2.6473 2.6139 3.6791 1.7162 1.3172 2.8786 2.6549 1.2777 2.6050 3.3472 1.8660 3.1555 2.5861 2.8380 1.9808 2.6833 1.8542 8.5525 2.2193 6.7364 1.5574 1.7714 1.9119 1.3255 1.5352 2.0145 2.3013 2.0084 1.9318 1.4003 1.5158 1.4746 6.6904 3.2996 2.9148 2.5871 1.2973 4.8888 1.2195 1.1326 1.1378 3.2736 3.0299 7.3369 5.3925 8.0042 6.3961 12.2953 1.0729 1.0718 1.0639 1.0642 1.1035 1.0981 1.1047 1.0923 1.0929 1.0930 1.0910 1.0934 1.0963 1.1000 1.0961 1.1046 0.0009 0.0011 0.0014 0.0015 0.0037 0.0077 0.0111 0.0204 0.0234 0.0224 0.0532 0.0941 0.0996 0.0897 0.1196 0.1039 0.2281 0.2065 0.2396 0.3748 0.2926 0.1804 0.3362 0.3200 0.9147 0.9699 0.5835 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5.9100 9.7885 11.2377 34.9303 3.4237 9.9951 15.3164 60.2064 53.6579 2.2312 2.3399 28.1691 37.8272 4.1483 42.0795 17.1723 8.5076 17.3180 18.1164 2.4862 42.3300 4.8468 18.5348 14.5856 1.7611 18.9440 15.7415 41.6423 11.2675 61.6510 19.5874 90.4782 3.0159 0.6810 7.1390 13.8050 39.0807 43.9994 105.5746 137.4434 13.0660 201.9343 311.0705 182.0166 194.8099 73.4635 336.1433 67.7716 12.3304 15.6491 379.0953 29.2387 78.3074 34.1028 15.0439 16.7447 68.5761 10.8317 107.6742 8.8940 59.7048 18.0083 20.6296 57.5416 10.4580 13.3026 72.6316 360.1505 4.7404 1.8547 53.9528 7.1791 353.5002 27.8105 40.3054 59.6131 25.4109 18.2813 65.6526 35.0142 0.4743 10.3839 4.4533 5.2899 6.9178 4.3896 3.0267 0.3218 0.4423 0.1565 0.7174 1.1660 2.6327 3.4354 1.8057 4.1298 2.0102 1.5978 0.4524 1.2920 1.1172 1.9332 1.1500 1.9419 2.4151 2.3341 1.3310 1.8709 0.8565 0.3992 0.7683 0.6962 0.5576 1.2497 0.7498 3.8830 1.1924 0.7791 2.4835 1.9726 0.2961 3.4903 0.8187 4.4617 2.1480 0.7489 1.4752 1.9007 2.6345 1.3454 2.6409 9.9375 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 7136.6932 26101.6894 30645.6890 0.99994 -0.01062 -0.00309 0.01062 0.99994 -0.00009 0.00310 0.00006 1.00000 1 0.01214 0.00332 0.00283 0.25288 0.06914 0.05889 15.63 19.09 23.79 27.49 47.83 68.13 81.66 99.46 104.96 137.27 176.96 208.34 221.43 247.44 272.68 287.79 317.76 385.53 424.01 459.32 502.74 512.51 520.11 554.02 602.33 628.09 664.79 691.43 710.85 732.65 742.61 757.24 793.16 868.34 870.66 884.48 901.95 913.78 940.78 992.14 998.21 1017.09 1028.22 1106.54 1129.81 1159.72 1164.46 1170.88 1174.67 1183.92 1197.18 1265.11 1274.53 1327.07 1340.21 1352.59 1399.81 1407.26 1436.81 1459.41 1467.49 1511.19 1515.21 1541.09 1550.81 1569.70 1582.19 1600.11 1631.06 1688.00 1699.26 1735.75 1740.14 1752.96 1766.79 1791.04 1818.90 1829.21 1831.20 1908.37 1919.23 1935.46 1944.73 1961.38 1986.67 2006.69 2011.13 2027.75 2038.64 2040.58 2092.29 2128.52 2156.04 2198.30 2212.94 2218.28 2252.24 2263.25 2278.61 2292.12 2314.02 2343.83 2365.25 2374.95 2380.62 2385.51 2403.68 2435.18 2535.75 2539.00 2578.82 2622.28 2817.81 4630.10 4638.06 4648.52 4687.89 4756.03 4761.94 4763.27 4831.89 4865.35 4874.59 4880.51 4902.81 4908.67 4955.58 4985.43 5031.89 0.360572 0.383866 0.384810 0.300746 -1812.171754 -1812.148460 -1812.147516 -1812.231580 2.819520D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE c1cc(sc1)CN(c2ccc3c(c2)OCCO3)C(=O)Cn4ccc(n4)C(F)(F)F C12678557 RHF 6-31G(d) (6D,10F) C1 423.086448 |X|Y|Z| 113.095689 56.794572 28.973999 57.093558 24 6 7 8 16 18 3 2 1 |36.858105| |13.263453|36.858105| |8.181765|14.131353|36.858105| |7.458917|7.474239|10.964719|388.023441| |14.186405|8.254235|7.677954|78.473366|36.858105| |5.032469|7.468395|12.626800|47.505687|4.805361|36.858105| |4.006503|5.213346|7.554991|40.309293|4.036762|13.008907|53.358707| |3.356647|4.019471|5.531372|36.383831|3.562015|7.673234|18.067412|36.858105| |3.202394|3.596724|4.769763|36.842772|3.567349|5.468968|10.561484|13.739853|36.858105| |2.685588|2.922027|3.669389|29.063401|2.999839|4.089292|6.978741|7.953944|13.790571|36.858105| |2.416226|2.655072|3.269027|24.602818|2.634828|3.778950|6.161296|6.868316|7.934808|13.765889|36.858105| |2.478350|2.810096|3.482497|24.431593|2.629870|4.317826|6.998656|7.938546|6.874341|7.950176|13.719982|36.858105| |2.867195|3.394879|4.381556|28.539512|2.987574|6.063684|10.663761|13.772189|7.948933|6.897695|7.940023|13.770986|36.858105| |2.184979|2.458911|2.934681|20.270630|2.283023|3.573355|5.416391|5.253364|4.614989|5.222491|7.952566|14.038256|8.084415|73.516695| |1.921089|2.111892|2.464621|17.517605|2.020500|2.868473|4.329892|4.044910|3.887198|4.684009|7.072355|8.194457|5.312277|24.075455|36.858105| |1.942091|2.092623|2.448472|18.195782|2.085746|2.748963|4.116330|3.883076|4.039621|5.299493|8.183989|7.068408|4.679806|14.181353|12.583075|36.858105| |2.100239|2.257508|2.685685|20.461665|2.288866|2.995407|4.660014|4.613318|5.250653|8.072087|14.048692|7.957278|5.221611|12.073646|7.972560|13.549561|73.516695| |3.632551|4.576342|5.751439|32.208017|3.569306|7.618020|18.984216|7.929600|6.110592|4.329533|3.797574|4.141410|5.625521|5.972731|2.807818|2.654611|5.340133|36.858105| |3.043778|3.608164|4.345325|27.045149|3.063425|5.293478|11.523451|7.050913|6.163690|4.532689|3.919824|4.129865|5.261709|5.944558|2.870438|2.711888|5.556323|15.933645|73.516695| |3.886884|5.066678|5.595249|29.083867|3.560479|6.643774|10.548486|5.033940|4.186059|3.240862|2.934234|3.188350|4.079931|4.871601|2.338151|2.212468|4.324200|12.469298|14.257541|36.858105| |3.289179|3.937405|4.103644|23.701903|3.049045|4.450564|7.004472|3.906798|3.509943|2.835854|2.562497|2.708060|3.279262|4.214871|2.084800|1.983951|3.879568|7.691914|12.361092|13.225747|53.358707| |2.677044|3.100037|3.262856|19.797392|2.538628|3.602880|5.804899|3.512380|3.213479|2.686161|2.461787|2.592195|3.059353|4.091321|2.054431|1.937408|3.778638|6.096265|11.676409|7.558982|19.278447|36.858105| |2.465852|2.756733|2.810863|17.585530|2.335369|2.963092|4.562017|2.860341|2.708243|2.323876|2.130303|2.204496|2.526300|3.525952|1.802785|1.719686|3.338913|4.385395|8.279555|5.302750|11.905172|13.984725|36.858105| |2.796915|3.094412|3.049091|18.951863|2.599449|3.075339|4.556283|2.793247|2.660939|2.261774|2.053599|2.114358|2.431007|3.369025|1.717020|1.656741|3.216706|4.265058|7.520255|5.524204|12.413515|8.755551|13.529971|36.858105| |3.414470|3.915997|3.828975|22.745776|3.105275|3.820696|5.593102|3.247044|3.030518|2.502263|2.253432|2.339960|2.756419|3.681590|1.847145|1.783320|3.473450|5.375959|8.752921|8.013132|19.522730|8.594905|8.484697|14.666050|53.358707| |2.586207|2.747507|2.635771|16.876093|2.401198|2.577034|3.698442|2.334462|2.265078|1.968386|1.795071|1.830197|2.062341|2.948433|1.520526|1.480116|2.856832|3.255662|5.723685|3.982552|7.364244|5.234491|7.319699|12.747417|10.682374|36.858105| |2.439714|2.598980|2.446453|15.455270|2.226829|2.403767|3.363833|2.127380|2.036460|1.787275|1.654337|1.702968|1.915174|2.777801|1.432353|1.387106|2.647208|2.888945|4.991098|3.571891|6.226875|4.434627|5.772858|8.150408|8.363061|14.372167|97.533100| |2.841883|2.923712|2.753193|17.984729|2.637212|2.592311|3.657550|2.313233|2.277316|1.975288|1.783908|1.801843|2.023093|2.888624|1.491170|1.467461|2.842231|3.136912|5.421221|3.767836|6.466107|4.278076|5.244912|8.144037|9.446861|14.461995|20.150910|97.533100| |2.236870|2.347439|2.294304|15.078410|2.123277|2.264426|3.297545|2.142395|2.110566|1.865261|1.704534|1.722411|1.910844|2.788200|1.454526|1.419018|2.740847|2.875449|5.234009|3.319559|5.932408|4.601297|6.631548|8.218027|7.438322|14.376475|20.145958|20.066896|97.533100| |17.752771|8.582081|5.709681|37.702422|8.915145|4.025323|4.523760|2.835531|2.720553|2.335574|2.126772|2.178740|2.481223|3.471828|1.736764|1.752314|3.339553|3.115346|4.748712|3.415350|4.092467|2.481666|2.336614|2.679410|4.370422|2.548519|5.498715|6.381836|4.950563|0.500000| |8.594933|17.721842|8.918132|37.734508|5.741277|6.682267|6.479779|3.638939|3.186704|2.632582|2.442914|2.628313|3.180227|4.169285|2.014986|1.966169|3.723482|4.380969|6.145796|5.254174|5.558902|3.194213|2.844053|3.210536|5.566218|2.847325|6.206374|6.714363|5.399991|0.201788|0.500000| |8.774358|5.692258|5.404357|55.380151|17.787929|3.823617|4.593635|3.100179|3.203206|2.785494|2.447318|2.397865|2.648955|3.736094|1.892257|1.977545|3.856465|3.053074|4.815272|3.022651|3.650300|2.285189|2.138384|2.372808|3.759199|2.237085|4.669703|5.576883|4.513566|0.203541|0.122642|0.500000| |4.413392|5.971567|8.945330|43.348047|4.364443|17.634433|12.648293|7.656605|5.367690|4.244283|4.118394|4.913261|6.972852|7.283936|3.183722|3.036992|5.766617|5.758874|7.910865|4.932509|4.906470|3.069176|2.572392|2.629746|4.284748|2.250568|4.771638|5.085969|4.524481|0.100305|0.150358|0.099364|0.500000| |4.703519|7.209083|9.028167|36.278894|4.190723|17.599813|12.336556|5.790808|4.311676|3.401544|3.236041|3.738482|5.075207|5.773315|2.635336|2.477429|4.697741|6.996204|8.722667|7.354703|6.461662|3.790554|3.096268|3.221242|5.502465|2.680687|5.733125|5.979103|5.232910|0.109210|0.211181|0.094356|0.305914|0.500000| |3.453495|3.786653|4.965478|40.751365|3.932506|5.195465|9.687591|8.923978|17.759059|8.929546|5.648127|4.956036|5.655815|6.512290|3.204645|3.358401|7.540694|6.221940|11.244553|4.371719|5.109427|3.375409|2.881151|2.881996|4.499398|2.455376|4.886064|5.635795|5.136213|0.081034|0.091548|0.098485|0.133055|0.115022|0.500000| |2.520415|2.663453|3.248209|26.711462|2.853111|3.445994|5.644029|5.642823|8.889811|17.739360|8.996586|5.669128|4.966779|7.511650|4.068645|4.844969|13.214760|3.687510|6.960655|2.877544|3.531742|2.477900|2.190968|2.142221|3.183517|1.891737|3.851613|4.302842|4.073377|0.061542|0.066587|0.075401|0.097767|0.081309|0.213752|0.500000| |2.799602|3.384173|4.240946|25.944571|2.829748|6.153475|9.740102|8.875045|5.638472|4.966337|5.664344|8.994582|17.730747|13.242146|4.861039|4.066042|7.512400|5.360152|8.599118|4.143220|4.472104|3.069523|2.521064|2.418408|3.735967|2.048277|4.336648|4.481830|4.246899|0.067963|0.090802|0.069354|0.202563|0.154733|0.123997|0.107788|0.500000| |1.796155|1.967620|2.259578|15.931124|1.874291|2.606944|3.819723|3.411343|3.234472|3.737681|5.128643|5.939450|4.372497|16.887406|17.629371|8.830825|10.161524|2.497533|4.488155|2.135260|2.604155|1.887166|1.669419|1.594104|2.325547|1.421808|3.036880|3.135379|3.061849|0.045460|0.052582|0.048926|0.080664|0.067672|0.076176|0.092667|0.117855|0.500000| |1.832603|2.014052|2.334308|16.492261|1.918798|2.714751|4.199728|3.877345|3.772534|4.514599|6.428657|7.017178|4.913440|16.545413|17.548415|8.883805|12.784876|2.812649|5.252913|2.334342|2.876092|2.117565|1.857291|1.747196|2.534485|1.542652|3.260647|3.381790|3.342554|0.046207|0.053652|0.049996|0.081527|0.069955|0.087466|0.110760|0.125298|0.299758|0.500000| |2.005561|2.150335|2.515377|18.888138|2.164426|2.792543|4.046345|3.756320|3.858807|4.879581|6.983463|6.406498|4.493527|12.798881|8.887845|17.544957|16.548263|2.561294|4.546783|2.162335|2.617419|1.855155|1.652358|1.608855|2.371287|1.444440|3.057525|3.240895|3.100243|0.050202|0.055874|0.057110|0.087416|0.069593|0.090022|0.124228|0.110237|0.213212|0.173919|0.500000| |1.762165|1.878224|2.161468|16.125206|1.889239|2.385280|3.551005|3.233821|3.410090|4.368290|5.940066|5.129845|3.738084|10.163583|8.830472|17.629165|16.892224|2.347729|4.304081|1.989423|2.467824|1.785954|1.602891|1.541520|2.236617|1.387967|2.931019|3.095552|3.014892|0.044565|0.049237|0.050246|0.072014|0.060462|0.081570|0.117653|0.092706|0.208989|0.213027|0.299837|0.500000| |3.569180|4.715795|5.061804|25.853974|3.213296|6.448993|9.290325|4.645004|3.729605|2.989754|2.808380|3.145560|4.051436|4.934839|2.345705|2.178346|4.170738|8.930003|11.345739|17.536091|12.473129|6.583968|4.745399|4.762882|8.567342|3.576681|7.580289|7.476864|6.786858|0.088636|0.144117|0.076233|0.138859|0.227638|0.103641|0.073318|0.120765|0.060155|0.064894|0.059303|0.054369|0.500000| |4.887513|6.730641|6.969831|33.659844|4.277062|7.153115|9.614183|4.653191|3.998347|3.103603|2.783141|2.979478|3.746362|4.564015|2.202187|2.118770|4.133935|8.789488|10.756984|17.692293|12.829746|5.740638|4.587211|5.236987|10.927729|4.006142|8.130834|8.990318|7.337822|0.117014|0.194466|0.097877|0.141679|0.218123|0.119015|0.077498|0.104533|0.056170|0.060337|0.058272|0.053004|0.302094|0.500000| |2.491482|2.896108|3.126669|19.102843|2.393623|3.590695|5.995884|3.741830|3.367058|2.840109|2.640791|2.815250|3.330105|4.453135|2.230131|2.071367|4.036255|6.293642|13.160501|6.734848|12.297179|17.854900|8.593100|5.893657|8.061985|4.074812|8.089714|7.784110|8.462086|0.063762|0.082355|0.059985|0.086691|0.104263|0.095539|0.071984|0.093380|0.056654|0.064587|0.054548|0.052934|0.175308|0.138818|0.500000| |2.170107|2.387899|2.436006|15.563513|2.074382|2.565654|3.928665|2.546991|2.441784|2.143644|1.982520|2.040012|2.293504|3.299773|1.708542|1.629147|3.149587|3.635094|7.017661|4.136476|8.053685|8.699316|17.830021|8.528180|7.922351|6.350710|11.882605|10.322984|15.241860|0.057559|0.068181|0.053406|0.063187|0.073993|0.071591|0.056655|0.063553|0.044121|0.049219|0.043320|0.042511|0.106567|0.101491|0.194007|0.500000| 1810.386331 -10021.654783 3728.568628 -204.601475 -4687.301299 2874.768947 -1812.532352 2.001185 40B067FFFFFFFFF1 44918ECAC9247E32 44149E49BAE20BF9 41E1A3AF077FFFFF C048000000000000 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