Version2.1 2021-01-09T08:37:34Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 29-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(ccc1F)S(=O)(=O)[C@H](CNC(=O)c2cc3ccccc3oc2=O)c4ccco4 C17011118 RHF 6-31G(d) (6D,7F) Cc1cc(ccc1F)S(=O)(=O)[C@H](CNC(=O)c2cc3ccccc3oc2=O)c4ccco4 C01[X(C23H18F1N1O6S1)] 144 C1 520 O=C(c1cc2ccccc2oc1=O)NC[C@@H](S(=O)(=O)c1ccc(c(c1)C)F)c1ccco1 O=C(c1cc2ccccc2oc1=O)NC[C@@H](S(=O)(=O)c1ccc(c(c1)C)F)c1ccco1 Cc1cc(ccc1F)[S](=O)(=O)[C@H](CNC(=O)C2=Cc3ccccc3OC2=O)c4occc4 InChIKey=VMBUNQWJBKMVKK-OAQYLSRUSA-N InChI=1S/C23H18FNO6S/c1-14-11-16(8-9-18(14)24)32(28,29)21(20-7-4-10-30-20)13-25-22(26)17-12-15-5-2-3-6-19(15)31-23(17)27/h2-12,21H,13H2,1H3,(H,25,26)/t21-/m1/s1 InChI=1/C23H18FNO6S/c1-14-11-16(8-9-18(14)24)32(28,29)21(20-7-4-10-30-20)13-25-22(26)17-12-15-5-2-3-6-19(15)31-23(17)27/h2-12,21H,13H2,1H3,(H,25,26)/t21-/m1/s1/f/h25H Cc1cc(ccc1F)S(=O)(=O)[C@H](CNC(=O)c2cc3ccccc3oc2=O)c4ccco4 C01[X(C23H18F1N1O6S1)] 144 C01 520 O=C(c1cc2ccccc2oc1=O)NC[C@@H](S(=O)(=O)c1ccc(c(c1)C)F)c1ccco1 O=C1O[C]2[CH][CH][CH][CH][C]2C=C1[C]([NH]C[C@@H]([S]([O])([O])[C]1[CH][CH][C]([C]([CH]1)C)F)C1=[CH][CH]=CO1)=O C[C]1[CH][C]([CH][CH][C]1F)[S]([O])([O])[C@H](CNC(=O)C2=C[C]3[CH][CH][CH][CH][C]3OC2=O)c4occc4 InChIKey=VMBUNQWJBKMVKK-OAQYLSRUSA-N InChI=1S/C23H18FNO6S/c1-14-11-16(8-9-18(14)24)32(28,29)21(20-7-4-10-30-20)13-25-22(26)17-12-15-5-2-3-6-19(15)31-23(17)27/h2-12,21H,13H2,1H3,(H,25,26)/t21-/m1/s1 InChI=1/C23H18FNO6S/c1-14-11-16(8-9-18(14)24)32(28,29)21(20-7-4-10-30-20)13-25-22(26)17-12-15-5-2-3-6-19(15)31-23(17)27/h2-12,21H,13H2,1H3,(H,25,26)/t21-/m1/s1/f/h25H 3362.1360448702 -1881.9722946 1-A 18655.9549 118 402 520 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.17756 -26.32558 -20.64165 -20.64046 -20.55393 -20.54285 -20.54102 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|3.189919|3.977380|4.908440|6.156897|5.516517|4.295418|3.828088|6.994921|48.713941|10.108390|8.721065|12.777867|0.251872|7.612793|6.819933|4.256173|7.884867|3.230143|2.823284|2.343718|2.080062|1.825237|1.765206|1.911901|2.214041|4.268500|2.872878|5.300516|36.858105| |3.304109|3.988772|4.592010|5.129510|4.757597|4.106320|3.843629|7.225305|35.151324|7.370550|7.040674|7.363559|0.193791|5.228284|5.283333|3.557138|6.908985|2.800101|2.545877|2.142529|1.945061|1.713777|1.641564|1.750168|2.001484|3.773938|2.473927|4.469651|14.201330|36.858105| |2.922354|3.488669|3.761971|4.253684|4.407115|3.998174|3.604413|7.035080|28.204939|6.471730|5.685785|5.148201|0.129796|4.195231|4.375780|2.909846|5.486771|2.376726|2.169488|1.868564|1.709446|1.528621|1.476094|1.570886|1.771098|3.346263|2.162367|3.959467|8.572054|13.241263|36.858105| |2.704975|3.291934|3.615819|4.370758|4.777648|4.115680|3.488378|6.740547|30.216475|7.451560|5.836700|5.334357|0.123998|4.578780|4.652636|2.960998|5.378742|2.422484|2.166096|1.871909|1.693884|1.521397|1.485158|1.596587|1.801162|3.457385|2.251822|4.215401|8.778660|8.608925|14.230899|36.858105| |2.817381|3.506201|4.105440|5.330269|5.524987|4.293583|3.596413|6.705228|40.996292|10.249639|7.310281|7.827850|0.159703|6.459965|6.005196|3.618672|6.408838|2.866838|2.492109|2.118531|1.883040|1.677318|1.642943|1.787129|2.044503|3.986339|2.659420|5.046686|14.130983|8.638832|8.629333|14.173508|73.516695| |17.566938|8.854269|5.858414|4.294182|3.966069|4.603302|6.735628|15.438832|22.864779|4.915921|5.795175|2.791235|0.080578|2.295132|2.986025|2.168236|3.931680|2.014234|1.948848|1.790391|1.696271|1.562416|1.512913|1.575572|1.714672|3.129551|1.895853|3.352095|2.767838|2.821150|2.561156|2.418930|4.467526|0.500000| |17.563508|8.851919|5.853444|4.289835|3.956383|4.589079|6.720559|15.409098|22.830785|4.817149|5.611596|2.989500|0.087876|2.408580|3.054624|2.229153|4.147085|2.022769|1.964108|1.777774|1.689424|1.541069|1.476501|1.531347|1.678455|3.051469|1.865737|3.283948|3.085373|3.322517|2.989969|2.700982|4.861965|0.302671|0.500000| |17.594597|8.885669|7.205886|4.728352|3.943952|4.159778|5.592047|11.150334|26.042187|5.277688|6.889345|3.268507|0.098990|2.616614|3.419292|2.543901|4.715861|2.334799|2.282950|2.061100|1.952795|1.767959|1.686708|1.751263|1.932791|3.495408|2.135495|3.710315|3.148781|3.239176|2.790172|2.575214|4.840914|0.301414|0.301251|0.500000| |6.911012|8.932607|17.743996|8.932314|5.635638|4.952136|5.701811|9.630329|47.606746|8.165360|13.244138|5.266991|0.162751|3.818417|4.955814|3.604442|6.548932|3.157750|2.949397|2.547996|2.312250|2.041814|1.960121|2.091555|2.388712|4.444789|2.835860|4.966683|4.562853|4.281944|3.418269|3.248056|6.596508|0.151083|0.150561|0.219299|0.500000| |3.532002|4.902689|5.627976|8.922381|17.766050|8.896942|5.676335|9.614300|47.289394|13.242068|8.191173|5.085612|0.116970|4.071175|4.702050|2.941777|4.996516|2.539069|2.234057|1.971690|1.761801|1.600849|1.593139|1.738636|1.951784|3.821896|2.476223|4.753214|5.520287|4.530509|4.402155|5.192486|11.063152|0.090413|0.090136|0.089958|0.124242|0.500000| |4.108047|5.613356|4.952761|5.649853|8.854953|17.748539|8.976930|16.839340|27.734493|6.844468|5.742838|3.350433|0.085386|2.762387|3.330563|2.220945|3.900208|1.981375|1.816323|1.640497|1.507174|1.387486|1.372467|1.467687|1.612439|3.070282|1.919942|3.580501|3.744954|3.628912|3.739084|3.934902|6.992655|0.109177|0.108767|0.096140|0.107565|0.211817|0.500000| |2.386707|2.751325|3.325974|3.827885|3.381306|2.785972|2.586654|4.982128|36.716685|8.448584|7.992585|8.974025|0.215907|17.617656|12.520651|7.159847|12.952652|4.641212|3.801486|2.978992|2.546293|2.177626|2.100704|2.315634|2.780000|5.466125|3.900113|7.143667|7.123502|5.392073|4.339853|4.572215|10.650185|0.059510|0.063650|0.068083|0.094327|0.097146|0.070237|0.500000| |2.402940|2.858540|3.487992|4.343517|3.972248|3.114751|2.764130|5.249671|45.489753|12.628588|8.828001|8.826786|0.173938|17.663000|12.659323|5.810250|8.992387|4.250649|3.364433|2.756312|2.334109|2.044754|2.026794|2.276460|2.701126|5.533438|3.987528|7.993444|6.958179|4.773642|4.147525|4.875622|12.740229|0.060766|0.063084|0.067275|0.095245|0.121625|0.078923|0.301356|0.500000| |2.296559|2.643317|3.259043|3.796951|3.282096|2.658914|2.463661|4.730694|41.682109|10.895204|10.522589|6.056852|0.149226|8.998750|26.012006|9.424878|10.882872|7.410807|4.895070|3.867056|3.038399|2.610562|2.635082|3.106325|3.920743|8.791153|7.549382|16.882692|4.310671|3.383851|2.904994|3.150637|7.153584|0.058946|0.059098|0.066155|0.094442|0.095472|0.066888|0.183077|0.230926|0.500000| |2.170264|2.278590|2.679687|2.673402|2.271086|2.010597|2.020333|4.032072|23.314333|5.102357|6.896680|3.621764|0.115309|3.892520|6.643707|7.405800|14.400898|9.169710|17.743666|8.717691|6.879918|4.608086|3.911047|4.148919|5.621115|8.894370|5.596761|7.635417|2.914183|2.683418|2.257762|2.213474|4.482879|0.055428|0.056831|0.066056|0.084340|0.061321|0.050580|0.108120|0.090765|0.120365|0.500000| |1.830217|1.859541|2.097070|2.049151|1.793770|1.637413|1.665880|3.410558|16.769454|3.804877|4.868129|2.457393|0.075252|2.564931|4.100287|3.777228|6.896836|4.677724|6.948981|8.906999|17.715416|8.929743|5.642838|4.932179|5.654785|7.507859|3.913654|5.595184|2.105427|1.995367|1.744452|1.709133|3.354916|0.047841|0.048216|0.055712|0.065113|0.048385|0.041799|0.071076|0.063590|0.079800|0.206263|0.500000| |1.556402|1.570511|1.733855|1.700874|1.522524|1.407644|1.429088|2.966541|13.613480|3.186653|3.882935|1.927734|0.057215|2.009702|3.153572|2.696888|4.720714|3.284573|4.111279|5.633884|8.944207|17.736229|8.878847|5.629132|4.966116|6.530980|3.138271|4.699192|1.691961|1.606152|1.439958|1.425678|2.768394|0.041482|0.041018|0.046820|0.052810|0.041338|0.036360|0.055090|0.051537|0.063724|0.109248|0.214730|0.500000| 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