Version2.1 2021-01-08T15:11:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 28-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc(c1)NC(=O)C(=C(SCc2ccc(cc2)F)SCc3ccc(cc3)F)C#N C03059058 RHF 6-31G(d) (6D,7F) Cc1cccc(c1)NC(=O)C(=C(SCc2ccc(cc2)F)SCc3ccc(cc3)F)C#N C01[X(C25H20F2N2O1S2)] 150 C1 528 N#CC(=C(SCc1ccc(cc1)F)SCc1ccc(cc1)F)C(=O)Nc1cccc(c1)C N#CC(=C(SCc1ccc(cc1)F)SCc1ccc(cc1)F)C(=O)Nc1cccc(c1)C Cc1cccc(NC(=O)C(C#N)=C(SCc2ccc(F)cc2)SCc3ccc(F)cc3)c1 InChIKey=VZIXCAVQVAKNDY-UHFFFAOYSA-N InChI=1S/C25H20F2N2OS2/c1-17-3-2-4-22(13-17)29-24(30)23(14-28)25(31-15-18-5-9-20(26)10-6-18)32-16-19-7-11-21(27)12-8-19/h2-13H,15-16H2,1H3,(H,29,30) InChI=1/C25H20F2N2OS2/c1-17-3-2-4-22(13-17)29-24(30)23(14-28)25(31-15-18-5-9-20(26)10-6-18)32-16-19-7-11-21(27)12-8-19/h2-13H,15-16H2,1H3,(H,29,30)/f/h29H Cc1cccc(c1)NC(=O)C(=C(SCc2ccc(cc2)F)SCc3ccc(cc3)F)C#N C01[X(C25H20F2N2O1S2)] 150 C01 528 N#CC(=C(SCc1ccc(cc1)F)SCc1ccc(cc1)F)C(=O)Nc1cccc(c1)C N#C/C(=C(\SC[C]1[CH][CH][C]([CH][CH]1)F)/SC[C]1[CH][CH][C]([CH][CH]1)F)/C(=O)N[C]1[CH][CH][CH][C]([CH]1)C C[C]1[CH][CH][CH][C]([CH]1)NC(=O)C(C#N)=C(SC[C]2[CH][CH][C](F)[CH][CH]2)SC[C]3[CH][CH][C](F)[CH][CH]3 InChIKey=VZIXCAVQVAKNDY-UHFFFAOYSA-N InChI=1S/C25H20F2N2OS2/c1-17-3-2-4-22(13-17)29-24(30)23(14-28)25(31-15-18-5-9-20(26)10-6-18)32-16-19-7-11-21(27)12-8-19/h2-13H,15-16H2,1H3,(H,29,30) InChI=1/C25H20F2N2OS2/c1-17-3-2-4-22(13-17)29-24(30)23(14-28)25(31-15-18-5-9-20(26)10-6-18)32-16-19-7-11-21(27)12-8-19/h2-13H,15-16H2,1H3,(H,29,30)/f/h29H 3194.3813905773 -2135.9985102 1-A 23369.8753 121 407 528 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97334 -91.96616 -26.31757 -26.31399 -20.55901 -15.62387 -15.58989 -11.39117 -11.34508 -11.33517 -11.33097 -11.31259 -11.29326 -11.29099 -11.28487 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|1.866948|2.159503|2.199825|2.526363|2.969564|2.878272|2.418528|4.395976|3.979262|8.159754|3.904027|4.601030|26.373095|3.501822|2.863160|2.814317|2.359478|2.092798|2.103908|2.409725|4.146228|49.562415|12.638115|36.858105| |1.663951|1.886072|1.912761|2.149568|2.454137|2.402060|2.082529|3.616816|3.137858|6.144175|3.184291|3.776584|23.721222|3.349876|2.835710|2.892886|2.439620|2.126378|2.095021|2.364527|4.231544|37.728480|7.551241|13.719720|36.858105| |1.570622|1.766525|1.810134|2.024739|2.256503|2.176516|1.914694|3.182341|2.671092|5.218315|2.642254|3.009658|19.164675|2.749920|2.399873|2.459931|2.135215|1.884307|1.850388|2.052287|3.810943|28.469139|5.012307|7.888129|13.751675|36.858105| |1.636339|1.852410|1.929081|2.181309|2.406180|2.265358|1.984966|3.233354|2.680185|5.334319|2.549928|2.806728|17.371706|2.445754|2.132018|2.144590|1.883112|1.692938|1.681117|1.861038|3.447653|26.216005|4.465496|6.905340|8.025445|13.835747|36.858105| |1.825992|2.106301|2.222425|2.575172|2.879202|2.644092|2.264439|3.740295|3.134522|6.464641|2.862757|3.082327|18.244896|2.491997|2.135380|2.104159|1.839540|1.670784|1.680504|1.876401|3.391792|29.165525|5.025083|7.891205|6.874178|7.898823|13.813311|36.858105| |1.973916|2.313066|2.414898|2.838835|3.316079|3.073247|2.552104|4.497064|3.966164|8.506858|3.588111|3.919219|22.040655|2.913815|2.426843|2.358787|2.025622|1.834050|1.858466|2.107141|3.680953|39.339397|7.582136|13.686966|7.960916|6.867887|8.020783|13.775966|36.858105| |1.524616|1.706147|1.785653|1.996351|2.150280|2.017902|1.799752|2.829559|2.289128|4.491337|2.175598|2.354811|14.883669|2.115410|1.882245|1.902156|1.699176|1.539257|1.524050|1.666856|3.168433|21.050842|3.404758|4.660197|5.313211|8.171944|14.333233|8.166406|5.312935|97.533100| |2.620494|3.033345|2.749355|2.955148|3.691282|4.493058|3.856119|8.883845|7.640203|9.917932|13.185314|7.831620|45.004038|4.262661|3.499853|2.936662|2.523293|2.478039|2.777494|3.355928|4.830433|33.166782|3.934555|3.056001|2.609817|2.222956|2.146596|2.364802|2.844717|4.214813|36.858105| |2.562689|2.888792|2.594252|2.723068|3.281644|3.956189|3.592052|7.130325|5.499102|7.744091|7.384989|5.441439|36.487500|3.690670|3.218939|2.724254|2.406353|2.415927|2.731493|3.220172|4.771192|26.052579|3.217243|2.596125|2.271140|1.968961|1.905993|2.078196|2.441153|3.795655|16.762912|53.358707| |17.547712|8.850910|6.692341|4.597425|3.961067|4.300098|5.912980|4.670431|2.792039|4.628011|2.427121|2.122797|13.075094|1.710939|1.538854|1.400935|1.290463|1.288354|1.390016|1.529674|2.681301|14.424290|1.836945|1.738508|1.556189|1.472630|1.533422|1.704985|1.835438|3.228168|2.447576|3.308331|0.500000| |17.581016|8.826661|5.565846|4.178503|3.952743|4.740649|7.253952|5.340481|3.071033|4.895851|2.715753|2.370857|14.524879|1.922893|1.715166|1.539351|1.410409|1.414748|1.543778|1.715797|2.925686|15.973504|1.963847|1.839993|1.647351|1.546450|1.595445|1.765989|1.917867|3.336077|2.741328|3.688893|0.301816|0.500000| |17.549952|8.848412|6.750273|4.613011|3.957640|4.280406|5.867964|4.644736|2.777055|4.608977|2.409042|2.150317|13.118026|1.756218|1.567660|1.426018|1.307983|1.301078|1.402552|1.549845|2.700570|15.061756|1.884084|1.808834|1.623894|1.547292|1.620614|1.802780|1.923884|3.423308|2.353274|3.109369|0.302252|0.301714|0.500000| |7.000313|8.891156|17.704797|8.932813|5.625196|4.948030|5.663233|4.928933|3.049328|5.374997|2.499722|2.207804|13.191270|1.720273|1.526761|1.407740|1.285699|1.261735|1.341928|1.481711|2.617363|15.716029|2.054597|1.995636|1.758996|1.683785|1.800812|2.056102|2.192592|3.798043|2.384746|3.098813|0.188970|0.140313|0.192207|0.500000| |4.097973|5.644910|8.951294|17.712749|8.960831|5.677239|4.988117|5.651916|3.740081|7.184276|2.883007|2.539475|14.700297|1.877250|1.643325|1.527482|1.380641|1.335027|1.406423|1.562142|2.753123|18.568094|2.526981|2.481737|2.121658|2.024831|2.212115|2.628361|2.841730|4.597133|2.632319|3.314602|0.108140|0.096066|0.108643|0.215895|0.500000| |3.538609|4.919182|5.632579|8.899611|17.834250|8.907830|5.637838|9.495128|6.830257|14.953708|4.426077|3.704161|19.795782|2.421281|2.050575|1.883601|1.666379|1.594543|1.686530|1.912343|3.236976|26.908237|3.648836|3.400789|2.734002|2.494588|2.682209|3.293644|3.896259|5.314046|3.738149|4.434512|0.090353|0.090153|0.090276|0.124074|0.215946|0.500000| |7.027169|8.950070|5.664970|4.985872|5.642142|8.908741|17.684181|10.097427|4.866123|7.110222|4.096754|3.347758|19.337394|2.473872|2.131539|1.874376|1.681951|1.675100|1.845370|2.106472|3.403807|21.649736|2.552827|2.308218|2.011154|1.840502|1.882842|2.114981|2.381923|3.844135|4.087567|5.292856|0.153616|0.223777|0.151843|0.124322|0.108075|0.124080|0.500000| |3.934692|4.944439|4.099423|4.304702|5.746742|9.334841|7.708560|26.051817|9.517907|10.888558|7.802134|5.426452|27.962235|3.337792|2.731755|2.342984|2.043431|2.010170|2.231209|2.635886|3.995738|31.391517|3.470550|2.937926|2.480544|2.186350|2.193141|2.481648|2.933964|4.352208|7.237418|8.102681|0.095813|0.115597|0.095132|0.092789|0.098316|0.142912|0.239018|0.500000| |1.793527|1.982226|1.881589|2.012419|2.335377|2.539276|2.289698|4.162749|3.513893|5.817212|4.426538|6.323581|56.112248|17.669259|8.869725|7.173641|4.735053|3.998423|4.198855|5.636320|7.062857|46.524170|4.984815|4.067108|3.997687|3.199287|2.771571|2.781322|3.261916|5.320961|3.759101|4.397979|0.046150|0.051457|0.047785|0.047413|0.052474|0.067772|0.065511|0.086937|0.500000| |1.972834|2.158938|1.994962|2.092121|2.430139|2.748403|2.538644|4.599986|3.697078|5.757298|4.838850|6.411379|56.313672|17.623173|8.869497|5.685130|4.217650|3.997892|4.707490|7.076186|7.062310|39.290527|3.930063|3.251516|3.071792|2.582330|2.345053|2.412349|2.797361|4.603033|4.334798|5.123758|0.050394|0.057671|0.052205|0.049982|0.053608|0.068621|0.074902|0.101123|0.302034|0.500000| |1.474270|1.602323|1.539040|1.636176|1.850857|1.965446|1.802582|3.099865|2.569088|4.404952|3.089590|3.875314|37.097453|7.013919|8.911205|17.711644|8.956862|5.691067|4.952787|5.655375|9.625307|27.020399|3.647469|3.175828|3.352577|2.799747|2.383203|2.308047|2.592922|4.710610|2.859744|3.554300|0.038582|0.042124|0.039392|0.039407|0.043350|0.053802|0.051322|0.064300|0.216532|0.144471|0.500000| |1.274748|1.360347|1.305340|1.368373|1.516887|1.605888|1.506062|2.472462|1.984918|3.402820|2.316319|2.687570|24.458530|4.079631|5.609571|8.851677|17.744285|8.962657|5.644376|4.954616|16.715612|18.229758|2.499839|2.264950|2.381990|2.108600|1.850186|1.788241|1.948191|3.781751|2.262371|2.942269|0.033688|0.036536|0.034139|0.033797|0.036416|0.043582|0.043107|0.051711|0.112008|0.097033|0.214030|0.500000| |1.440623|1.507380|1.404085|1.436336|1.589045|1.744069|1.687321|2.710084|2.083184|3.404505|2.484791|2.732182|24.969715|4.077909|5.609905|4.955621|5.644956|8.959148|17.744855|8.857328|16.713584|17.036601|2.147517|1.901825|1.884377|1.683065|1.545460|1.550589|1.704533|3.174796|2.607693|3.563469|0.038017|0.042278|0.038229|0.036221|0.037513|0.044412|0.049900|0.059147|0.096499|0.111167|0.107563|0.124624|0.500000| |1.751202|1.860576|1.709296|1.756740|1.987298|2.238017|2.142670|3.614525|2.794627|4.408718|3.530064|4.013218|38.968919|7.001584|8.907239|5.656093|4.951930|5.689745|8.959258|17.712843|9.624953|23.518019|2.750408|2.350421|2.265954|1.975677|1.816278|1.852682|2.086197|3.664316|3.682055|4.865544|0.045555|0.051759|0.046122|0.043425|0.045244|0.055394|0.064197|0.080730|0.142642|0.210496|0.124172|0.107547|0.214089|0.500000| |1.812710|2.075690|2.059439|2.319408|2.758195|2.802520|2.373630|4.523874|4.269581|8.227285|4.840521|6.401166|39.939731|4.745786|3.782697|3.732415|2.994722|2.591405|2.595799|3.037013|5.006730|56.119140|17.628788|8.854054|7.152347|4.722920|3.991552|4.193714|5.630368|7.051104|3.786497|4.298365|0.047196|0.050427|0.048047|0.051669|0.062043|0.085837|0.064536|0.086501|0.153081|0.112491|0.120022|0.078605|0.063746|0.080591|0.500000| |2.074056|2.449298|2.469888|2.886778|3.580782|3.528505|2.834513|5.742293|5.930358|13.293466|5.879314|6.681708|33.999846|3.829007|3.070564|2.909422|2.430679|2.194081|2.251160|2.616911|4.316702|56.722212|17.665913|8.870849|5.681520|4.217720|4.002483|4.718159|7.100195|7.068323|4.288388|4.727059|0.053882|0.056945|0.054515|0.060976|0.077182|0.117648|0.074958|0.103421|0.114857|0.097820|0.088288|0.063631|0.056700|0.072057|0.300199|0.500000| 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