Version2.4 2021-07-05T06:46:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 27-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F C34966505 RHF 6-31G(d) (6D,7F) CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F C01[X(C14H16Cl3F3N4O3S2)] 129 C1 487 CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F CCNc1ccc(cc1NC(=S)N[C@H](NC(C)=O)C(Cl)(Cl)Cl)[S](=O)(=O)C(F)(F)F InChIKey=ZQAOUCJETUAWDR-NSHDSACASA-N InChI=1S/C14H16Cl3F3N4O3S2/c1-3-21-9-5-4-8(29(26,27)14(18,19)20)6-10(9)23-12(28)24-11(13(15,16)17)22-7(2)25/h4-6,11,21H,3H2,1-2H3,(H,22,25)(H2,23,24,28)/t11-/m0/s1 InChI=1/C14H16Cl3F3N4O3S2/c1-3-21-9-5-4-8(29(26,27)14(18,19)20)6-10(9)23-12(28)24-11(13(15,16)17)22-7(2)25/h4-6,11,21H,3H2,1-2H3,(H,22,25)(H2,23,24,28)/t11-/m0/s1/f/h22-24H CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F C01[X(C14H16Cl3F3N4O3S2)] 129 C01 487 CCNc1ccc(cc1NC(=S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F CCN[C]1[CH][CH][C]([CH][C]1N[C](S)N[C@@H](C(Cl)(Cl)Cl)NC(=O)C)S(=O)(=O)C(F)(F)F CCN[C]1[CH][CH][C]([CH][C]1N[C](S)N[C@H](NC(C)=O)C(Cl)(Cl)Cl)[S](=O)(=O)C(F)(F)F InChIKey=SQAHXGIREOWQAI-NSHDSACASA-N InChI=1S/C14H17Cl3F3N4O3S2/c1-3-21-9-5-4-8(29(26,27)14(18,19)20)6-10(9)23-12(28)24-11(13(15,16)17)22-7(2)25/h4-6,11,21,23-24,28H,3H2,1-2H3,(H,22,25)/t11-/m0/s1 InChI=1/C14H17Cl3F3N4O3S2/c1-3-21-9-5-4-8(29(26,27)14(18,19)20)6-10(9)23-12(28)24-11(13(15,16)17)22-7(2)25/h4-6,11,21,23-24,28H,3H2,1-2H3,(H,22,25)/t11-/m0/s1/f/h22H 3909.8235757312 -3453.5544984 1-A 20477.2934 131 356 487 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.87085 -104.86011 -104.85791 -92.20606 -91.89211 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|2.190496|2.641294|3.967565|3.659700|4.392750|6.401032|7.319656|4.955482|3.829509|4.160370|2.699586|19.125575|3.178035|2.035211|0.056875|1.946074|14.915563|13.485718|17.542578|2.472117|1.682938|3.022256|1.516523|94.806716|13.540970|73.516695| |2.149653|2.543499|3.956005|3.615537|4.016004|5.335700|6.795838|5.304552|4.006922|4.501471|2.776438|18.103926|3.371884|2.108956|0.057047|2.035507|16.327923|13.823528|18.014782|2.584580|1.722300|3.017855|1.568798|74.250604|13.085340|13.079542|36.858105| |2.191842|2.559429|4.083564|3.694888|3.841885|4.730568|6.180328|5.662661|4.301429|5.011818|3.015598|18.815030|3.722632|2.288626|0.060823|2.219658|18.217593|14.817250|19.517896|2.800492|1.837272|3.179885|1.673921|52.307361|11.635148|9.114565|14.505872|97.533100| |1.875666|2.172409|3.304877|2.910596|3.187496|4.025615|4.812264|4.016253|3.185391|3.740144|2.389307|15.818693|2.964101|1.895714|0.051386|1.861404|15.009869|12.836039|16.557137|2.335645|1.565171|2.746471|1.434735|52.680361|11.395302|11.370179|14.584844|20.081983|97.533100| |2.237261|2.675811|4.068583|3.684871|4.305530|5.702584|6.166146|4.687107|3.818146|4.239091|2.604482|17.117412|3.157188|1.983576|0.053804|1.885926|15.122361|12.938279|16.308597|2.470579|1.663477|2.915579|1.528814|52.285643|9.115398|11.634911|14.520007|20.103430|20.082736|97.533100| |17.547614|8.804546|9.553837|4.767645|3.939304|3.094078|2.826354|3.081448|3.908876|5.419224|4.058467|30.658628|4.794250|3.219126|0.093945|2.555775|18.438828|18.274720|19.099610|4.437349|3.397135|6.301676|3.073885|15.996086|3.759849|3.766245|2.058609|4.736986|4.067626|4.738856|0.500000| |17.561000|8.818628|9.643216|4.749768|3.975991|3.105701|2.813052|3.040711|3.840660|5.288900|3.660254|24.907454|4.468810|2.913017|0.081044|2.369097|17.928849|16.748078|17.597826|4.093488|3.022763|5.308995|2.860815|15.930360|3.693519|3.725556|2.128867|4.958579|4.180035|4.994226|0.300321|0.500000| |17.573254|8.853616|7.683158|4.155134|3.795664|2.982912|2.624889|2.728299|3.305082|4.339723|3.091152|22.805272|3.727753|2.508178|0.071907|2.088639|15.523826|15.142499|15.897241|3.459314|2.618715|4.780028|2.469360|15.114555|3.479816|3.639931|1.983619|4.501716|3.937384|4.679909|0.301824|0.300989|0.500000| |8.855507|17.512732|12.323185|6.896105|6.543637|4.537344|3.724199|3.778533|4.713184|5.520435|3.805091|29.765633|4.217028|2.722904|0.079332|2.276541|16.560399|16.040717|18.158841|3.518468|2.561359|4.746682|2.295471|20.046617|4.487216|4.845469|2.492067|5.527907|4.827373|5.868794|0.211362|0.173174|0.213595|0.500000| |8.890899|17.573245|12.491094|6.819619|6.681018|4.558571|3.685445|3.697868|4.587599|5.379997|3.472080|24.438012|3.992069|2.531811|0.071158|2.142648|16.192437|14.987892|16.858269|3.342427|2.391725|4.281958|2.205065|19.881902|4.370058|4.751072|2.614579|5.878494|5.010083|6.360619|0.173440|0.212466|0.214045|0.301992|0.500000| |7.600224|9.207559|26.049693|9.598687|5.865664|4.341074|4.100317|4.905394|7.537327|10.630680|7.023118|45.647127|7.077578|4.112263|0.115868|3.168380|22.860845|20.923678|24.266870|5.213661|3.585018|6.391035|3.064543|21.289950|4.985797|4.763025|2.687045|6.330166|5.124081|6.077429|0.219639|0.196383|0.148877|0.200806|0.182673|0.500000| |4.656657|7.379769|9.713724|8.863671|17.784240|9.013825|5.668605|4.956359|5.618247|5.629961|3.508441|25.303176|3.893105|2.433053|0.068789|2.124563|15.959894|14.690190|17.573652|3.070566|2.147806|3.878184|1.940045|28.012416|5.723916|6.861286|3.460658|7.367247|6.397346|8.595919|0.113171|0.115686|0.117442|0.214851|0.231867|0.146828|0.500000| |2.962492|3.878814|5.712617|5.619873|8.965386|17.748205|8.910483|5.638550|4.950299|4.916739|3.067299|21.820400|3.485484|2.190756|0.061464|2.002931|15.237926|13.822801|17.301930|2.704803|1.860256|3.345370|1.679232|47.330925|8.108758|12.998077|5.268561|9.818120|9.276797|13.541758|0.076737|0.077280|0.076445|0.112115|0.113451|0.099313|0.217685|0.500000| |2.751218|3.268531|5.739705|5.617625|4.953498|5.636101|8.897205|17.747317|8.991133|9.934729|5.613547|33.042864|6.164560|3.488720|0.093581|3.281110|25.003403|20.459172|30.704488|3.938622|2.505158|4.389891|2.161911|47.421335|13.153507|8.139930|5.209506|13.289040|9.227899|9.693721|0.076328|0.075035|0.067203|0.088118|0.086041|0.115574|0.107627|0.124026|0.500000| |3.540663|3.966756|7.703482|6.204074|4.456815|4.072437|4.659198|6.775831|9.247779|25.991353|9.434182|38.108010|10.957592|5.013321|0.122753|4.147780|32.939730|24.335939|32.459948|5.820096|3.465627|5.737932|2.956288|25.105018|6.286231|5.121296|3.320383|8.653372|6.224173|7.031498|0.099245|0.102379|0.082074|0.098089|0.101043|0.174125|0.102810|0.092313|0.186252|0.500000| |3.060266|3.149526|5.494017|4.006722|3.136612|2.914821|3.247946|4.241274|5.039459|10.955089|9.433034|37.973370|26.010869|9.165965|0.180564|6.904173|55.243020|34.798081|44.392712|9.714649|4.856731|7.503229|3.899736|19.234770|5.035694|4.083549|2.537307|6.448741|5.012998|5.342829|0.090252|0.088612|0.072476|0.080207|0.079063|0.131833|0.076713|0.069579|0.125195|0.258637|0.500000| |2.733836|2.593643|4.103058|2.801032|2.323383|2.142382|2.272324|2.708316|3.107687|5.489452|4.811485|27.489412|9.463243|9.084707|0.180292|6.905741|55.305506|44.985204|34.691223|26.051830|9.318631|10.860465|7.566593|14.039922|3.635396|3.122044|1.875661|4.618362|3.823781|4.039102|0.083131|0.080066|0.066733|0.066854|0.065276|0.097780|0.059769|0.053115|0.077386|0.116953|0.198881|0.500000| |2.906607|2.568251|3.810652|2.476601|2.100968|1.898363|1.937078|2.214884|2.558299|4.186332|3.461669|22.069688|5.576584|4.692545|0.119056|3.775702|29.306273|29.425474|22.909057|9.726188|8.835743|10.806968|17.558837|11.975559|3.022177|2.733047|1.612055|3.891510|3.302899|3.555159|0.089652|0.086915|0.072485|0.065834|0.064800|0.089706|0.055857|0.047834|0.061123|0.086874|0.112699|0.212390|0.500000| 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