Version2.2 2021-02-10T05:37:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc([nH+]c2c1c(c(s2)C(=O)OCC(=O)N(C)Cc3c(cccc3Cl)F)N)C C14151964 RHF 6-31G(d) (6D,7F) Cc1cc([nH+]c2c1c(c(s2)C(=O)OCC(=O)N(C)Cc3c(cccc3Cl)F)N)C C01[X(C20H20Cl1F1N3O3S1)] 141 C1 483 Cc1cc(C)c2c([nH+]1)sc(c2N)C(=O)OCC(=O)N(Cc1c(F)cccc1Cl)C Cc1cc(C)c2c([nH+]1)sc(c2N)C(=O)OCC(=O)N(Cc1c(F)cccc1Cl)C CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c2sc3[nH+]c(C)cc(C)c3c2N InChIKey=CWJJAAMJPKRTNO-UHFFFAOYSA-O InChI=1S/C20H19ClFN3O3S/c1-10-7-11(2)24-19-16(10)17(23)18(29-19)20(27)28-9-15(26)25(3)8-12-13(21)5-4-6-14(12)22/h4-7H,8-9,23H2,1-3H3/p+1 InChI=1/C20H19ClFN3O3S/c1-10-7-11(2)24-19-16(10)17(23)18(29-19)20(27)28-9-15(26)25(3)8-12-13(21)5-4-6-14(12)22/h4-7H,8-9,23H2,1-3H3/p+1/fC20H20ClFN3O3S/h24H/q+1 Cc1cc([nH+]c2c1c(c(s2)C(=O)OCC(=O)N(C)Cc3c(cccc3Cl)F)N)C C01[X(C20H20Cl1F1N3O3S1)] 141 C01 483 Cc1cc(C)c2c([nH+]1)sc(c2N)C(=O)OCC(=O)N(Cc1c(F)cccc1Cl)C C[C]1[CH][C]([C]2[C](S[C]([C]2N)C(=O)OCC(=O)N(C[C]2[C]([CH][CH][CH][C]2Cl)F)C)N1)C C[C]1[CH][C](C)[C]2[C](N)[C](S[C]2N1)C(=O)OCC(=O)N(C)C[C]3[C](F)[CH][CH][CH][C]3Cl InChIKey=JXIRBYNJAXLLLD-UHFFFAOYSA-N InChI=1S/C20H20ClFN3O3S/c1-10-7-11(2)24-19-16(10)17(23)18(29-19)20(27)28-9-15(26)25(3)8-12-13(21)5-4-6-14(12)22/h4-7,24H,8-9,23H2,1-3H3 InChI=1/C20H20ClFN3O3S/c1-10-7-11(2)24-19-16(10)17(23)18(29-19)20(27)28-9-15(26)25(3)8-12-13(21)5-4-6-14(12)22/h4-7,24H,8-9,23H2,1-3H3 2958.6142718863 -2113.2139883 1-A 22125.3504 113 370 483 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.88661 -92.12131 -26.37961 -20.71545 -20.65724 -20.60228 -15.82644 -15.69628 -15.66539 -11.49881 -11.49580 -11.48800 -11.45510 -11.44468 -11.42932 -11.41344 -11.39864 -11.39585 -11.39024 -11.38741 -11.38598 -11.37286 -11.37200 -11.33644 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362.0210 373.3086 406.3153 417.7818 441.2864 461.0689 501.9193 528.6082 532.9343 548.9682 583.2041 584.4536 594.9977 599.1761 613.4658 614.2615 639.4269 639.7896 666.1507 672.1439 706.3106 720.8324 771.9185 800.6673 813.9230 819.1512 832.0534 875.5157 877.0969 889.4338 912.8857 952.1863 967.9661 973.2511 991.5591 1019.7704 1041.2527 1058.2188 1088.0773 1113.3625 1117.8758 1120.6011 1127.5865 1149.1094 1165.4815 1172.5423 1175.0402 1178.6935 1210.2150 1237.6165 1244.8824 1249.6663 1274.6507 1292.1636 1303.0395 1319.0180 1320.9076 1329.7759 1365.5889 1389.7401 1401.3611 1416.9394 1427.2782 1445.3540 1477.8167 1523.2355 1540.8442 1554.7486 1563.3708 1564.6865 1590.7390 1602.0246 1619.2747 1620.8135 1621.3869 1628.0992 1630.4383 1633.3356 1635.7152 1643.3201 1657.7946 1661.7955 1666.5907 1671.6826 1714.5781 1778.9465 1781.5356 1807.6080 1817.3871 1850.0965 1953.4988 1971.5376 3209.6228 3219.3658 3220.6794 3270.0706 3272.5909 3285.4249 3297.5427 3303.8231 3326.8446 3332.2166 3339.0543 3343.8062 3368.0287 3387.6805 3408.3790 3414.0919 3418.2099 3784.6366 3797.8177 3914.3483 5.8501 7.8132 7.8251 7.3838 5.5006 3.3183 1.8711 2.8982 1.9554 1.7902 5.9345 4.6648 5.6656 5.4893 3.1621 4.3761 2.5735 3.3211 1.7201 2.7509 5.5936 4.7203 4.2259 5.7354 4.3799 2.9055 4.5378 5.9261 4.4262 4.5321 3.4530 1.5669 2.6215 9.1638 5.1910 7.1337 5.3817 4.9029 6.0000 4.6370 5.9962 3.6212 4.8244 4.0129 4.5500 3.4221 4.5571 5.3196 6.3908 2.5138 4.9590 1.7928 4.9598 4.2541 5.0640 1.2754 6.1673 4.4770 1.5648 4.8027 4.4663 1.2584 4.9415 5.7010 1.3720 3.2972 4.8221 2.5816 1.3226 1.8278 2.1550 1.6455 4.3592 1.6334 2.0672 1.5772 4.4154 3.0631 2.4937 2.0153 1.4642 2.5868 2.3609 1.8927 1.8497 2.1468 3.6129 2.8254 3.0304 2.7115 1.0804 1.8895 3.3649 3.7468 1.6740 1.5565 3.2454 1.2260 1.3602 1.7863 1.6859 1.0423 3.0385 1.2221 1.2189 1.5701 1.2293 1.6717 1.1737 1.0738 1.1387 1.2017 1.9720 4.6600 3.9722 6.2483 7.0963 3.0274 1.4297 11.7110 10.3436 1.0512 1.0440 1.0393 1.0596 1.0706 1.1035 1.0935 1.0879 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0.04803 0.04532 15.56 17.84 34.00 49.86 61.72 92.03 100.33 102.84 114.61 136.09 149.92 161.68 178.37 199.15 257.05 279.71 293.03 312.52 319.72 332.96 344.38 358.35 396.20 417.08 422.05 437.08 483.89 513.14 514.43 520.87 537.11 584.60 601.09 634.91 663.38 722.15 760.55 766.77 789.84 839.10 840.90 856.07 862.08 882.64 883.79 919.99 920.51 958.44 967.07 1016.22 1037.12 1110.62 1151.98 1171.05 1178.58 1197.14 1259.67 1261.95 1279.70 1313.44 1369.98 1392.69 1400.29 1426.63 1467.22 1498.13 1522.54 1565.50 1601.88 1608.37 1612.30 1622.35 1653.31 1676.87 1687.03 1690.62 1695.88 1741.23 1780.65 1791.11 1797.99 1833.94 1859.14 1874.78 1897.77 1900.49 1913.25 1964.78 1999.53 2016.25 2038.66 2053.53 2079.54 2126.25 2191.60 2216.93 2236.94 2249.34 2251.23 2288.72 2304.96 2329.78 2331.99 2332.81 2342.47 2345.84 2350.01 2353.43 2364.37 2385.20 2390.95 2397.85 2405.18 2466.90 2559.51 2563.23 2600.74 2614.81 2661.88 2810.65 2836.60 4617.93 4631.95 4633.84 4704.90 4708.53 4726.99 4744.43 4753.46 4786.59 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|3.677996|4.840397|4.302984|4.818536|9.602822|0.186869|11.148888|7.262133|7.248504|10.816080|388.023441| |3.342674|3.751657|3.103182|3.078123|5.009177|0.095287|4.922767|5.075890|7.572848|12.981861|48.455970|36.858105| |3.246796|3.437144|2.821732|2.720913|4.240304|0.080240|3.989077|4.370699|6.493947|8.094641|34.526253|15.956165|73.516695| |2.807784|3.190358|2.776943|2.859206|4.726923|0.093938|4.419818|4.159834|5.319647|8.334996|48.088705|14.534687|15.212192|73.516695| |2.369478|2.600898|2.306610|2.359348|3.766050|0.075769|3.328803|3.203088|3.936562|5.257830|32.266147|8.106617|12.521323|23.970394|36.858105| |2.088140|2.315501|2.119942|2.220232|3.554875|0.073689|3.019584|2.791530|3.212848|4.136320|29.256445|5.284796|8.094241|14.363937|12.460860|36.858105| |2.125302|2.408201|2.239833|2.399401|3.920855|0.083123|3.292470|2.921202|3.250546|4.228462|33.219034|4.942736|7.206927|13.293649|8.051129|15.914338|73.516695| 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|1.278993|1.356948|1.290920|1.337369|2.005666|0.041868|1.577818|1.505914|1.625374|1.826101|13.050526|2.047304|3.551009|4.137187|2.719955|3.212595|5.285702|5.537722|4.071071|4.993578|7.808792|13.827480|36.858105| |1.279026|1.357756|1.294576|1.342475|2.011036|0.042021|1.577409|1.503596|1.616305|1.811416|13.003673|2.015022|3.484283|4.052932|2.622823|3.065390|5.122753|5.079044|3.614533|4.407096|6.784841|8.042928|13.792352|36.858105| |1.378705|1.474118|1.404300|1.462769|2.208136|0.046272|1.737768|1.644372|1.769137|2.003593|14.510200|2.230949|3.809551|4.550878|2.939502|3.511066|5.928310|5.739247|3.840620|4.961182|7.834660|6.968636|7.938900|13.753306|36.858105| |1.505847|1.625156|1.541317|1.613448|2.467437|0.051853|1.960498|1.838088|1.992252|2.303189|16.802848|2.601460|4.370742|5.488065|3.633216|4.656658|7.799912|7.983808|4.844611|7.422400|13.667559|8.097344|6.898395|7.972132|13.782893|36.858105| |1.672352|1.829781|1.736258|1.833787|2.843221|0.060097|2.268292|2.093526|2.260511|2.657016|19.874378|2.964673|4.836766|6.375616|4.040183|5.209602|9.359564|7.620361|4.296561|6.117775|7.004438|4.792135|4.230598|4.790341|7.103863|10.935805|448.794386| |1.361013|1.449597|1.372438|1.423029|2.148831|0.044831|1.703713|1.622875|1.765556|2.005368|14.281655|2.281181|3.944831|4.688025|3.165910|3.856122|6.183801|7.086305|5.404029|6.826388|8.166313|14.298217|8.210307|5.329729|4.685385|5.331520|30.268509|97.533100| |6.181105|6.038157|4.203418|3.639908|5.356215|0.093466|5.230342|7.633653|13.969047|7.894999|34.291942|6.343055|11.857948|7.922412|3.588381|2.883611|5.017435|3.349384|2.391468|2.112550|1.894192|1.708156|1.557520|1.547084|1.678287|1.867686|16.695094|3.790571|53.358707| |3.780138|4.978518|7.491694|12.697155|10.673872|0.207307|5.153352|4.449745|3.331561|3.109601|26.467454|2.517725|4.013275|4.279226|2.045834|1.971850|3.805856|2.356235|1.589054|1.640736|1.494336|1.355355|1.255802|1.262921|1.371101|1.500586|13.611831|2.988182|3.851418|36.858105| |17.541130|8.912762|6.077202|4.372953|5.448562|0.092102|4.505959|6.458367|5.672438|4.075249|24.711286|3.315962|5.831945|4.925498|2.358873|2.067112|3.712827|2.481948|1.765658|1.640886|1.492572|1.370637|1.266816|1.258898|1.349118|1.474448|12.999359|3.062104|8.520181|3.394972|0.500000| |17.610308|8.882970|5.812529|4.268963|5.443760|0.092114|4.614559|6.775076|6.205210|4.347014|25.656020|3.521710|6.224627|5.161479|2.461810|2.139926|3.829889|2.563630|1.818165|1.685135|1.547540|1.411869|1.310775|1.315371|1.421183|1.549625|13.854122|3.118092|9.778514|3.298532|0.300667|0.500000| |17.630394|8.902302|7.399200|4.830375|5.507313|0.093051|4.201874|5.548389|4.484606|3.445729|22.452506|2.823333|4.885857|4.339019|2.098060|1.880795|3.414154|2.273956|1.604871|1.523277|1.402029|1.287083|1.199116|1.201929|1.292218|1.401816|12.458126|2.852741|6.266784|3.832129|0.302556|0.300866|0.500000| |7.108263|8.893056|17.774420|9.044044|7.861174|0.128485|5.023628|5.639628|4.021306|3.342753|24.636348|2.671690|4.415556|4.285704|2.049763|1.895443|3.536402|2.275737|1.573081|1.549869|1.418824|1.295866|1.204302|1.208627|1.304707|1.420815|12.743833|2.867329|4.929065|6.932644|0.160201|0.149758|0.229183|0.500000| |2.321361|2.504962|2.213558|2.238468|3.517692|0.070291|3.085882|3.036974|3.748238|4.788722|28.588501|7.212060|12.526455|16.567476|17.628512|8.787911|11.014169|9.447060|6.610628|4.594612|3.898270|3.231119|2.763850|2.714110|3.069201|3.736089|33.615595|6.913626|4.819088|1.946736|0.063711|0.068121|0.057307|0.055038|0.500000| |2.314970|2.500915|2.210524|2.236740|3.516371|0.070270|3.085171|3.036381|3.748421|4.779810|28.512427|7.210375|12.567428|16.565293|17.627998|8.760772|10.999078|9.359814|6.996093|4.603811|3.636586|3.131841|2.621324|2.474744|2.692797|3.251801|27.424169|7.126490|4.805936|1.945577|0.065145|0.066482|0.056922|0.054944|0.301558|0.500000| |1.739348|1.848915|1.695043|1.730301|2.649082|0.054101|2.192260|2.130905|2.442712|2.865051|19.007569|3.569227|6.360129|7.533984|5.982952|6.490752|8.532981|12.253403|17.529799|6.441242|5.081855|4.712281|3.650977|3.171310|3.262759|3.961887|28.448517|11.821908|3.201190|1.563685|0.048904|0.049555|0.044026|0.043122|0.152307|0.194133|0.500000| |1.612995|1.709857|1.579903|1.616242|2.460994|0.050497|2.013194|1.950913|2.206860|2.560092|17.276467|3.113274|5.533030|6.512095|4.987169|5.748663|7.825363|12.509700|17.660913|7.366306|7.265012|6.781900|5.055537|4.312498|4.419369|5.442854|34.907917|15.075280|2.899463|1.473168|0.044811|0.046287|0.041159|0.040394|0.142401|0.139822|0.301683|0.500000| |1.859061|1.966514|1.780789|1.802997|2.763336|0.055924|2.319717|2.282856|2.676339|3.165456|20.235179|4.127897|7.587331|8.664689|7.603241|7.036833|8.688915|12.306348|17.633273|5.643634|4.951303|4.313526|3.540124|3.280158|3.527353|4.284749|32.436917|9.531139|3.547788|1.613208|0.051745|0.053859|0.046828|0.045175|0.237213|0.220894|0.299843|0.305050|0.500000| |1.586661|1.723329|1.626484|1.707027|2.636564|0.055450|2.115274|1.972977|2.157730|2.537522|18.518525|2.922469|4.858460|6.387121|4.411476|6.300836|10.165845|12.422397|6.975863|17.610433|8.946223|7.343628|4.805441|4.001881|4.188981|5.583682|36.786827|18.355257|2.729001|1.576934|0.044025|0.044634|0.040663|0.041400|0.110186|0.119722|0.188327|0.188535|0.140483|0.500000| |1.699753|1.876943|1.780662|1.895702|2.977519|0.063446|2.387145|2.173458|2.354997|2.828820|21.570307|3.204368|5.123087|7.291729|4.816369|7.827241|15.057762|12.607396|5.656796|17.709516|8.911841|5.798933|4.252923|3.967553|4.627300|6.831091|53.595599|11.724047|2.909174|1.748922|0.046576|0.047853|0.043511|0.044967|0.120060|0.118701|0.138378|0.146772|0.127742|0.303358|0.500000| |1.206183|1.273166|1.213069|1.252891|1.867324|0.038904|1.463697|1.403975|1.511348|1.682264|11.970253|1.875963|3.278652|3.739588|2.434492|2.803963|4.629798|4.716889|3.583841|4.103429|5.612258|8.976420|17.751436|8.842837|5.626739|4.968553|27.427384|16.888018|1.983149|1.180278|0.033292|0.034286|0.031497|0.031559|0.068468|0.066283|0.092682|0.121808|0.087709|0.115088|0.098703|0.500000| |1.204745|1.272691|1.216989|1.258816|1.872482|0.039069|1.460925|1.398602|1.496065|1.659034|11.885536|1.828667|3.180411|3.622348|2.307424|2.626303|4.426406|4.215182|3.050852|3.529980|4.907451|5.691363|8.937746|17.735226|8.932918|5.664905|31.766660|9.638664|1.959610|1.189488|0.032919|0.034435|0.031579|0.031703|0.066594|0.060858|0.075822|0.099056|0.078748|0.091055|0.090374|0.212506|0.500000| |1.364798|1.457886|1.393192|1.451247|2.182719|0.045746|1.709534|1.618488|1.730969|1.946699|14.143676|2.141967|3.656505|4.315407|2.723615|3.167171|5.441626|4.926275|3.302881|4.057998|5.612264|5.005012|5.643839|8.890969|17.760650|8.947786|54.723377|8.341622|2.236685|1.364512|0.036912|0.039174|0.035651|0.036032|0.079821|0.068832|0.078829|0.102172|0.087032|0.096352|0.109532|0.123557|0.214488|0.500000| |7.328183|6.290413|4.319762|3.597973|5.072328|0.088145|4.709206|6.916805|9.405748|5.923645|29.319582|4.924718|9.248877|6.601176|3.094905|2.554806|4.463294|3.019403|2.172958|1.931671|1.740278|1.585347|1.451993|1.438245|1.548112|1.710137|15.105738|3.539453|26.069980|2.816704|0.231565|0.229710|0.145967|0.105918|0.084287|0.086221|0.059996|0.054211|0.065179|0.051434|0.054208|0.037954|0.037337|0.042105|0.500000| |4.705239|4.600797|3.460562|3.107542|4.620891|0.083249|4.393993|5.682729|9.552828|7.435156|31.602927|7.282700|16.031216|8.626600|4.008618|3.093719|5.234941|3.605475|2.621092|2.231899|1.998307|1.803402|1.639056|1.622019|1.756243|1.959478|17.368557|4.010211|25.923305|2.496665|0.134913|0.149300|0.103925|0.084582|0.111573|0.111634|0.071635|0.064327|0.080799|0.058784|0.061953|0.042571|0.041822|0.047546|0.317266|0.500000| |3.350068|4.291101|5.869885|8.915118|9.505429|0.203700|4.748099|4.008554|3.106973|2.973384|25.786397|2.440217|3.877381|4.207890|2.022551|1.971442|3.830460|2.360376|1.581639|1.654106|1.515314|1.369830|1.273008|1.287716|1.404646|1.534385|14.045451|3.000868|3.600207|17.559216|0.082997|0.084169|0.094048|0.151443|0.053759|0.052906|0.042947|0.040899|0.044528|0.043919|0.049245|0.033155|0.033725|0.039025|0.071973|0.065594|0.500000| |3.349061|4.295166|5.877045|8.918845|9.478068|0.201927|4.743601|4.016062|3.109595|2.968595|25.655911|2.437217|3.876174|4.198938|2.018419|1.965835|3.817153|2.353115|1.583320|1.649931|1.494643|1.358734|1.255372|1.256451|1.359323|1.490674|13.428536|3.010737|3.599876|17.558781|0.086687|0.081460|0.092989|0.151489|0.052831|0.053646|0.043535|0.040755|0.044330|0.044342|0.048994|0.032828|0.032832|0.037421|0.073332|0.065661|0.300600|0.500000| |3.797880|4.701477|7.169291|8.930375|7.788614|0.147038|4.247962|3.961483|3.035572|2.777636|22.487058|2.289490|3.717607|3.858273|1.870155|1.793814|3.420631|2.166210|1.475866|1.509034|1.384442|1.264260|1.177351|1.184310|1.279651|1.390836|12.511587|2.791760|3.630222|17.644222|0.094643|0.091073|0.112089|0.218846|0.049807|0.049760|0.040418|0.038170|0.041729|0.040406|0.044362|0.030851|0.031108|0.035428|0.075039|0.065402|0.301223|0.301225|0.500000| 2111.102167 -10876.171195 3911.578074 -218.337556 -5071.828509 2958.614485 -2113.214024 2.001000 406200000000000D 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