Version2.2 2021-02-10T04:31:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 19-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1C(=C2C(=NC(=NC2=O)[C@@H](C)OC(=O)c3ccc(cc3)S(=O)(=O)C(F)F)S1)C C39455755 RHF 6-31G(d) (6D,7F) C[C@H]1C(=C2C(=NC(=NC2=O)[C@@H](C)OC(=O)c3ccc(cc3)S(=O)(=O)C(F)F)S1)C C01[X(C18H16F2N2O5S2)] 129 C1 475 C[C@H](C1=NC(=O)C2=C([C@@H](SC2=N1)C)C)OC(=O)c1ccc(cc1)S(=O)(=O)C(F)F C[C@H](C1=NC(=O)C2=C([C@@H](SC2=N1)C)C)OC(=O)c1ccc(cc1)S(=O)(=O)C(F)F C[C@@H](OC(=O)c1ccc(cc1)[S](=O)(=O)C(F)F)C2=NC(=O)C3=C(C)[C@H](C)SC3=N2 InChIKey=QRZLJMBYLONAHS-ZJUUUORDSA-N InChI=1S/C18H16F2N2O5S2/c1-8-10(3)28-16-13(8)15(23)21-14(22-16)9(2)27-17(24)11-4-6-12(7-5-11)29(25,26)18(19)20/h4-7,9-10,18H,1-3H3/t9-,10+/m1/s1 InChI=1/C18H16F2N2O5S2/c1-8-10(3)28-16-13(8)15(23)21-14(22-16)9(2)27-17(24)11-4-6-12(7-5-11)29(25,26)18(19)20/h4-7,9-10,18H,1-3H3/t9-,10+/m1/s1 C[C@H]1C(=C2C(=NC(=NC2=O)[C@@H](C)OC(=O)c3ccc(cc3)S(=O)(=O)C(F)F)S1)C C01[X(C18H16F2N2O5S2)] 129 C01 475 C[C@H](C1=NC(=O)C2=C([C@@H](SC2=N1)C)C)OC(=O)c1ccc(cc1)S(=O)(=O)C(F)F C[C@H](C1=NC(=O)C2=C([C@@H](S[C]2[N]1)C)C)OC(=O)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)C(F)F C[C@@H](OC(=O)[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)C(F)F)C2=NC(=O)C3=C(C)[C@H](C)S[C]3[N]2 InChIKey=QRZLJMBYLONAHS-ZJUUUORDSA-N InChI=1S/C18H16F2N2O5S2/c1-8-10(3)28-16-13(8)15(23)21-14(22-16)9(2)27-17(24)11-4-6-12(7-5-11)29(25,26)18(19)20/h4-7,9-10,18H,1-3H3/t9-,10+/m1/s1 InChI=1/C18H16F2N2O5S2/c1-8-10(3)28-16-13(8)15(23)21-14(22-16)9(2)27-17(24)11-4-6-12(7-5-11)29(25,26)18(19)20/h4-7,9-10,18H,1-3H3/t9-,10+/m1/s1 3079.1143101907 -2167.9940093 1-A 19682.0513 114 361 475 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.20289 -91.98564 -26.35282 -26.35274 -20.62135 -20.57179 -20.57171 -20.56287 -20.54615 -15.57885 -15.55755 -11.45167 -11.39657 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10.8680 5.7740 16.3665 3.2882 1.9704 3.0520 1.8324 1.3696 5.1807 3.7660 3.6074 10.1915 14.4945 4.4310 6.9799 5.3224 4.9407 9.1186 2.9619 5.7013 9.0084 5.2622 6.5710 7.4404 5.5007 13.4921 5.6196 5.5290 4.6121 9.3278 7.1003 8.4269 4.3406 4.8837 5.1537 3.8621 6.2594 5.0322 3.5312 9.5458 5.3722 5.6882 3.2493 5.1664 1.2679 1.7747 2.3868 1.5786 2.5273 1.7722 1.9756 2.7644 2.2070 1.4911 2.3479 1.8211 4.5646 1.9797 2.1034 2.1829 7.3978 2.9141 3.8570 2.3366 4.2394 4.1603 1.2079 3.1858 3.1829 1.7086 2.5568 2.2835 1.5539 1.8057 7.0341 2.2154 1.5297 4.9822 1.5378 1.3388 2.8215 1.2811 1.2903 1.2128 1.0670 1.0760 1.0514 1.0583 1.0644 1.0455 2.2477 9.0296 6.6755 8.5887 5.3616 11.1804 12.7975 12.7221 1.0435 1.0351 1.0360 1.0851 1.0986 1.1032 1.1039 1.1051 1.1029 1.0900 1.0895 1.0986 1.0908 1.0913 1.0962 1.0956 0.0006 0.0009 0.0019 0.0050 0.0074 0.0087 0.0207 0.0175 0.0123 0.0273 0.0095 0.0669 0.0639 0.0962 0.1423 0.2526 0.1479 0.4508 0.0923 0.0758 0.1320 0.0832 0.0637 0.2661 0.2101 0.2027 0.7450 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|3.902337|4.941059|0.118660|7.455812|12.814133|7.635769|9.110772|8.252836|18.673266|36.858105| |3.574267|4.273811|0.105973|6.390443|8.084650|5.282881|6.419832|5.604025|11.463302|15.953101|73.516695| |2.628783|3.095988|0.078311|3.452956|4.545976|5.290838|10.567062|12.553702|10.969002|5.187022|7.324688|36.858105| |2.402339|2.822988|0.072842|3.196216|4.108770|4.451286|7.969882|9.039172|10.361600|4.928824|7.288880|17.665063|0.500000| |2.463999|2.771851|0.069302|3.057887|3.862732|4.334946|7.816752|7.614482|8.353376|4.388892|6.554908|12.515720|0.245374|36.858105| |2.503644|2.937644|0.075603|3.099348|3.884645|4.819154|9.616598|7.811523|7.285806|4.027179|5.849022|13.417764|0.258522|8.087008|73.516695| |2.453907|2.936025|0.077748|3.053651|3.740124|4.609468|8.540192|6.406821|6.457025|3.773391|5.545938|8.111743|0.204624|5.292543|25.650520|36.858105| 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|1.967314|2.192795|0.059035|2.118729|2.364352|2.834035|4.516832|3.047304|3.465320|2.265607|3.541032|3.438204|0.087581|3.130222|8.210326|5.033799|7.107347|7.941863|6.842056|7.857547|13.742037|36.858105| |2.162991|2.455311|0.065243|2.411776|2.771191|3.404486|5.736976|3.879215|4.227577|2.678007|4.102332|4.582171|0.112977|4.003534|12.350342|7.555638|9.384132|13.717509|7.894379|6.833501|7.986768|13.771107|36.858105| |1.656639|1.815574|0.050156|1.734077|1.866071|2.145127|3.213679|2.195596|2.627654|1.781838|2.861163|2.359998|0.062642|2.174595|5.084158|3.171730|5.047694|4.224165|4.754280|6.991868|10.790353|6.996145|4.752681|388.023441| |1.647318|1.778477|0.048753|1.685239|1.804794|2.080304|3.101935|2.101127|2.514723|1.714051|2.755537|2.247266|0.058842|2.123488|4.792002|2.871365|4.524618|3.685763|3.826567|4.944366|7.273472|6.432735|4.398115|94.595667|73.516695| |1.624386|1.783717|0.049959|1.694411|1.801233|2.048421|3.008282|2.051862|2.487704|1.710319|2.762675|2.157414|0.057847|1.966728|4.539228|2.879491|4.755621|3.684703|4.396593|6.424268|7.273134|4.948209|3.825508|94.603083|13.567808|73.516695| |1.467674|1.599581|0.044084|1.555391|1.678094|1.889877|2.837897|2.000262|2.429814|1.636384|2.656458|2.194428|0.059417|2.051836|4.643833|2.849972|4.593150|3.625565|3.997187|5.312099|6.747913|5.306080|3.993352|74.829187|13.083469|13.083251|36.858105| |1.450621|1.593908|0.044152|1.563769|1.691118|1.888548|2.835852|2.024960|2.475764|1.662512|2.706329|2.228178|0.061374|2.050181|4.689185|2.948477|4.854269|3.713201|4.310708|5.723209|6.180779|4.711267|3.826386|52.664644|9.111098|11.659964|14.355429|97.533100| |1.464569|1.590579|0.043422|1.557415|1.693514|1.909826|2.902570|2.065369|2.498419|1.665304|2.700273|2.312904|0.062390|2.202125|4.927418|2.940344|4.639646|3.713251|3.830492|4.716326|6.179434|5.710794|4.305067|52.665043|11.663870|9.110825|14.353820|19.873031|97.533100| |6.826203|10.418273|0.221126|7.086191|7.176210|10.914999|9.724212|4.876853|5.809984|4.712990|6.760909|3.721027|0.090094|3.258368|6.593271|3.699114|6.520213|3.346506|3.038918|2.676665|2.572245|2.746189|3.140676|15.407313|3.787434|3.729387|1.863985|4.139781|4.181997|388.023441| |6.108815|7.352901|0.184807|12.710627|7.510498|5.019937|5.265859|3.711139|5.715710|5.999478|11.251444|2.870633|0.076299|2.609971|4.564003|2.537866|4.822659|2.214526|2.089598|1.857429|1.755428|1.825132|2.044080|10.917910|2.651925|2.684729|1.396068|3.170987|3.141489|32.842960|36.858105| |17.573797|8.793854|0.214047|6.750678|4.727378|4.205182|4.491870|2.914384|4.051758|3.628936|6.186581|2.380407|0.061498|2.240083|3.999694|2.216832|4.034317|2.036964|1.929365|1.769126|1.710677|1.782720|1.946777|10.860949|2.691516|2.677512|1.365716|3.050208|3.061210|36.093743|6.704140|0.500000| |17.587421|8.810308|0.212127|5.486156|4.351466|4.435705|4.782566|2.940474|3.880041|3.288230|5.346136|2.435972|0.061794|2.290984|4.227935|2.350154|4.186084|2.210473|2.087596|1.932969|1.889412|1.977456|2.143376|12.005389|3.004117|2.954695|1.482648|3.278557|3.314544|45.754130|4.616149|0.302062|0.500000| |17.583157|8.778051|0.173277|6.825003|5.399396|5.145887|5.412824|3.390639|4.582616|4.021559|6.530584|2.731049|0.068543|2.625689|4.566950|2.457189|4.359417|2.244788|2.069217|1.887975|1.852602|1.973421|2.182493|11.639116|2.913604|2.823634|1.457605|3.228606|3.299969|44.931857|5.582838|0.300057|0.301359|0.500000| |2.622343|2.907140|0.071640|3.126368|3.903687|4.568312|8.245428|6.913789|7.352838|4.172620|6.189435|8.834128|0.173312|17.570927|12.924369|4.875654|7.368373|3.982531|3.109224|2.671504|2.717359|3.233682|4.111589|15.747724|3.912654|3.539434|2.057394|4.553787|4.974452|25.030142|2.626370|0.065293|0.068135|0.078823|0.500000| |2.171438|2.412648|0.061325|2.615790|3.188928|3.541206|6.132838|5.538406|6.406078|3.563056|5.521534|8.881043|0.212457|17.582647|13.122556|5.011932|7.626941|4.049643|3.179971|2.715146|2.736193|3.221970|4.091888|15.816598|3.859600|3.535862|2.142382|4.819102|5.260403|19.984133|2.279826|0.055312|0.056784|0.063763|0.300622|0.500000| |2.454201|2.732709|0.068052|3.102507|3.913188|4.106009|6.895244|6.963739|9.005621|4.722007|7.272013|8.882266|0.213096|17.606102|10.259151|4.283695|7.096636|3.372496|2.769879|2.367911|2.338514|2.661144|3.273136|13.792061|3.370211|3.159563|1.843233|4.161745|4.419104|21.852008|2.708282|0.062721|0.062591|0.073206|0.299655|0.300073|0.500000| |2.125141|2.515108|0.070310|2.515782|2.841822|3.294987|5.139289|3.626643|4.234238|2.766207|4.303524|3.873374|0.108091|3.058353|8.611110|7.222035|13.618640|8.943579|17.763892|8.909119|5.663244|4.939780|5.640218|27.858996|5.708642|6.828444|3.432353|8.559650|7.324656|21.479147|2.172236|0.054350|0.057948|0.057312|0.081182|0.083524|0.075133|0.500000| |1.821315|2.069449|0.058189|2.003517|2.176464|2.494501|3.744283|2.581160|3.088687|2.084984|3.324899|2.740712|0.074731|2.367684|5.935281|4.131492|6.981825|5.638174|8.896299|17.761498|8.906415|5.617550|4.935097|47.471800|8.135002|13.110068|5.256211|13.595437|9.793734|17.474648|1.765109|0.046803|0.050883|0.049181|0.064956|0.066095|0.058839|0.213255|0.500000| |1.880378|2.058077|0.055146|1.979590|2.188810|2.599306|4.082660|2.760345|3.179590|2.097221|3.304398|3.094089|0.078519|2.940145|7.090242|4.088350|5.927860|5.640836|4.939595|5.617841|8.912913|17.761516|8.894729|47.525333|13.151310|8.146319|5.245409|9.775766|13.537002|18.163356|1.717120|0.047385|0.052778|0.052768|0.085904|0.084753|0.069993|0.107362|0.123966|0.500000| |2.217899|2.491564|0.065063|2.465506|2.864306|3.539988|6.116850|4.167738|4.467459|2.789887|4.253080|5.106467|0.120239|4.730727|14.027092|6.967040|8.643566|8.914958|5.632857|4.936272|5.668145|8.930815|17.778533|27.897496|6.846301|5.714180|3.432977|7.321103|8.558671|22.756207|2.082366|0.055209|0.060726|0.063132|0.140179|0.135782|0.103630|0.124293|0.107302|0.214087|0.500000| |1.376993|1.488330|0.041123|1.442913|1.543405|1.723960|2.558035|1.802624|2.211260|1.502800|2.455619|1.955398|0.053014|1.846214|4.057036|2.459453|4.018733|3.023182|3.299676|4.206635|5.060856|4.203558|3.297320|56.837253|11.857858|11.860048|17.670967|21.619384|21.618808|12.203610|1.304047|0.035732|0.038773|0.037962|0.051583|0.053369|0.046520|0.081066|0.119501|0.119334|0.081096|0.500000| |6.196882|6.254112|0.150229|8.973403|6.198797|4.436228|4.801070|3.407571|5.226802|5.281012|10.194911|2.694473|0.071185|2.530726|4.273077|2.333469|4.353122|2.054749|1.925738|1.727888|1.652394|1.729662|1.928141|10.354861|2.535776|2.534676|1.329432|3.004695|3.005494|29.593804|17.529714|0.198620|0.128083|0.170218|0.071493|0.061516|0.073778|0.055013|0.045545|0.045621|0.055084|0.034604|0.500000| |4.571606|5.491640|0.143931|8.914157|7.004840|4.620503|5.092048|3.791170|6.150830|6.677544|14.274690|2.946307|0.080122|2.656468|4.595020|2.561364|4.951945|2.203733|2.083977|1.839801|1.727253|1.791065|2.014242|10.714875|2.586468|2.634240|1.382799|3.161262|3.116229|28.238741|17.676997|0.135121|0.102253|0.120461|0.072670|0.064581|0.077629|0.060732|0.048645|0.046638|0.056896|0.035832|0.302906|0.500000| |6.077191|7.037978|0.203891|8.917577|5.695080|4.293330|4.606701|3.191583|4.753546|4.614298|8.488132|2.548048|0.068136|2.313435|4.155072|2.350292|4.473762|2.091321|2.006471|1.801812|1.697821|1.746242|1.930820|10.658237|2.585949|2.644858|1.359148|3.089379|3.038111|30.583230|17.570215|0.201730|0.132402|0.142531|0.064761|0.057004|0.065871|0.058161|0.047995|0.045667|0.054105|0.035399|0.301710|0.298149|0.500000| 2165.444899 -11273.813587 4085.543065 -224.282944 -5247.108567 3079.114532 -2167.994035 2.001177 4062000000000002 44A3D330860DC09C 442642755C2167FC 414DA1F7FFFFFFFE 38A3EC27D8000000 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