Version2.4 2021-05-26T23:28:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 05-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1OCC=C)[C@@H]2CC(=O)Nc3c2sc(c3c4ccc(cc4)Cl)C(=O)[O-] C64795825 RHF 6-31G(d) (6D,7F) COc1ccc(cc1OCC=C)[C@@H]2CC(=O)Nc3c2sc(c3c4ccc(cc4)Cl)C(=O)[O-] C01[X(C24H19Cl1N1O5S1)] 147 C1 526 C=CCOc1cc(ccc1OC)[C@@H]1CC(=O)Nc2c1sc(c2c1ccc(cc1)Cl)C(=O)[O-] C=CCOc1cc(ccc1OC)[C@@H]1CC(=O)Nc2c1sc(c2c1ccc(cc1)Cl)C(=O)[O-] COc1ccc(cc1OCC=C)[C@@H]2CC(=O)Nc3c2sc(C([O-])=O)c3c4ccc(Cl)cc4 InChIKey=RZRICENRJQLDHY-INIZCTEOSA-M InChI=1S/C24H20ClNO5S/c1-3-10-31-18-11-14(6-9-17(18)30-2)16-12-19(27)26-21-20(13-4-7-15(25)8-5-13)23(24(28)29)32-22(16)21/h3-9,11,16H,1,10,12H2,2H3,(H,26,27)(H,28,29)/p-1/t16-/m0/s1 InChI=1/C24H20ClNO5S/c1-3-10-31-18-11-14(6-9-17(18)30-2)16-12-19(27)26-21-20(13-4-7-15(25)8-5-13)23(24(28)29)32-22(16)21/h3-9,11,16H,1,10,12H2,2H3,(H,26,27)(H,28,29)/p-1/t16-/m0/s1/fC24H19ClNO5S/h26H/q-1 COc1ccc(cc1OCC=C)[C@@H]2CC(=O)Nc3c2sc(c3c4ccc(cc4)Cl)C(=O)[O-] C01[X(C24H19Cl1N1O5S1)] 147 C01 526 C=CCOc1cc(ccc1OC)[C@@H]1CC(=O)Nc2c1sc(c2c1ccc(cc1)Cl)C(=O)[O-] C=CCO[C]1[CH][C]([CH][CH][C]1OC)[C@@H]1CC(=O)N[C]2=C1S[C](=[C]2[C]1[CH][CH][C]([CH][CH]1)Cl)[C]([O])=O CO[C]1[CH][CH][C]([CH][C]1OCC=C)[C@@H]2CC(=O)Nc3c2sc(C([O])=O)c3[C]4[CH][CH][C](Cl)[CH][CH]4 InChIKey=GFBDVVUNVMIJOR-INIZCTEOSA-N InChI=1S/C24H19ClNO5S/c1-3-10-31-18-11-14(6-9-17(18)30-2)16-12-19(27)26-21-20(13-4-7-15(25)8-5-13)23(24(28)29)32-22(16)21/h3-9,11,16H,1,10,12H2,2H3,(H,26,27)/t16-/m0/s1 InChI=1/C24H19ClNO5S/c1-3-10-31-18-11-14(6-9-17(18)30-2)16-12-19(27)26-21-20(13-4-7-15(25)8-5-13)23(24(28)29)32-22(16)21/h3-9,11,16H,1,10,12H2,2H3,(H,26,27)/t16-/m0/s1/f/h26H 3353.3633892466 -2205.6775989 1-A 21672.6331 122 404 526 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|3.785662|8.150725|6.789493|7.913974|13.878097|36.858105| |3.995453|9.401039|7.926266|6.931234|7.997911|13.574639|36.858105| |5.249826|14.474558|13.532116|7.952407|6.865201|7.851110|13.859677|36.858105| |4.787558|13.095321|8.150089|5.297722|4.617875|5.160147|7.882897|14.084477|73.516695| |3.545682|8.506404|5.240455|3.992574|3.799532|4.499248|6.727896|8.008198|24.195075|36.858105| |3.221720|7.357649|4.091627|3.211073|2.989675|3.343041|4.428097|5.255819|14.467027|12.703237|36.858105| |2.726893|5.934633|3.298165|2.707393|2.568458|2.860780|3.620424|4.043665|9.770610|7.642851|14.462264|36.858105| |2.910583|5.961040|4.395649|4.966102|7.451495|12.456176|7.560525|5.009235|6.861353|3.694036|2.862288|2.542052|36.858105| |2.705524|5.590021|4.009074|4.257557|5.737959|8.991562|7.224489|4.784789|6.862744|3.864592|2.973427|2.689082|17.540506|0.500000| |2.617327|5.307298|3.745103|4.072781|5.446640|7.483588|5.896019|4.261667|6.189124|3.455322|2.740733|2.428880|12.322137|0.248288|36.858105| 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|2.458394|4.689391|3.193912|3.740746|4.934512|5.198477|3.963186|3.263402|4.818606|2.564805|2.143160|1.988530|6.581861|0.175141|4.655740|4.182268|5.892253|6.664129|7.511105|11.022660|388.023441| |2.223749|4.111400|2.719837|3.224545|4.072782|3.979375|3.122926|2.689180|4.049833|2.150658|1.842971|1.712850|4.781940|0.120366|3.970492|4.022471|5.797179|7.093274|8.232405|7.647556|78.152304|36.858105| |2.245781|4.151826|2.759002|3.303021|4.239490|4.114818|3.174750|2.720768|4.075484|2.163214|1.850513|1.703742|5.045689|0.119426|4.537856|5.056792|7.103044|10.258257|13.156757|8.114651|52.704493|14.012318|36.858105| |2.031685|3.690496|2.387879|2.814004|3.409625|3.251991|2.632249|2.328399|3.563509|1.897580|1.654441|1.528601|3.767964|0.091409|3.680070|4.358878|6.615808|8.562926|7.428923|5.097192|33.576340|7.447363|12.773633|36.858105| |1.995652|3.547518|2.254060|2.665248|3.105586|2.858242|2.361942|2.149892|3.317420|1.749758|1.544211|1.429790|3.126146|0.076982|3.003857|3.488913|5.533121|6.307431|5.186227|4.003404|28.048314|5.895510|7.553302|13.665079|36.858105| |1.807335|3.190085|1.991242|2.307756|2.607784|2.421693|2.058645|1.901047|2.980458|1.580761|1.412575|1.312573|2.610658|0.065234|2.586840|3.018455|4.993201|5.176737|3.936193|3.162996|21.888674|4.169545|5.025756|7.885425|13.794189|36.858105| |1.682699|2.997729|1.867242|2.128014|2.402991|2.286942|1.967678|1.808326|2.858222|1.532816|1.373820|1.278792|2.503719|0.062914|2.571576|3.044776|5.148473|5.130571|3.703256|2.964028|19.901226|3.635666|4.460044|6.849733|7.975946|13.762458|36.858105| |1.698783|3.072183|1.933855|2.192310|2.523538|2.462167|2.106966|1.903406|3.000783|1.623878|1.445413|1.344262|2.784071|0.069748|2.943014|3.551444|5.956117|6.097896|4.276640|3.314366|21.500381|3.902761|5.033580|7.853170|6.868436|7.925519|13.831971|36.858105| |1.854620|3.391405|2.174617|2.495802|2.971729|2.929763|2.438351|2.155599|3.348364|1.809941|1.588274|1.471742|3.442395|0.084812|3.609591|4.401624|6.943591|8.260500|6.071732|4.334390|27.312370|5.226644|7.627420|13.700243|7.980740|6.902782|8.002650|13.723802|36.858105| |1.499859|2.654195|1.625093|1.819557|2.000666|1.910756|1.685818|1.573352|2.525585|1.360136|1.235441|1.155562|2.051692|0.052352|2.122962|2.465340|4.303110|3.918102|2.780355|2.336211|15.828178|2.732399|3.161829|4.200515|4.760171|7.011283|10.860537|7.025246|4.763690|448.794386| |1.992672|3.623612|2.327437|2.696884|3.199952|3.090644|2.562273|2.282067|3.525301|1.879197|1.643390|1.546757|3.501547|0.092353|3.010953|3.037875|4.604358|5.046172|4.954692|4.783225|48.639487|12.281700|7.153797|5.752250|5.409459|4.036014|3.434390|3.504009|4.308452|21.365550|36.858105| |1.961837|3.584675|2.289912|2.606849|3.044184|2.988433|2.532449|2.264449|3.528771|1.889694|1.656867|1.572434|3.342714|0.091459|2.815058|2.737544|4.178931|4.351593|4.157499|4.355407|48.047897|8.208040|5.243408|4.247060|4.023312|3.210679|2.815614|2.879381|3.430624|18.285616|15.532065|73.516695| |1.864155|3.347698|2.120299|2.449542|2.841736|2.706412|2.276188|2.059604|3.211293|1.711346|1.512752|1.424358|3.008259|0.078546|2.698297|2.815015|4.367382|4.702860|4.338530|3.940170|34.830279|8.084950|6.347713|6.216270|6.584189|4.909728|3.992568|3.895735|4.606238|24.431888|15.552258|15.152259|73.516695| |17.630303|17.028127|5.890312|4.915635|3.616904|3.175832|3.413987|4.402930|7.747066|3.335100|3.182391|2.724180|2.531940|0.066443|2.316304|2.261522|3.919872|2.969352|2.180640|2.324298|15.438937|1.978064|1.992189|1.822511|1.796584|1.645454|1.541154|1.552953|1.679960|11.153725|1.796966|3.161016|3.006080|0.500000| |17.545470|16.446112|7.050311|6.753811|4.580495|3.733276|3.795138|4.743532|7.486723|3.235722|2.929631|2.485042|2.903494|0.073498|2.668812|2.687610|4.669940|3.548120|2.564584|2.684438|17.294809|2.250087|2.314537|2.120658|2.094426|1.906264|1.774686|1.784949|1.939075|12.710365|2.004603|3.459966|3.366461|0.299920|0.500000| |17.548876|16.450167|7.080920|6.764813|4.593634|3.747894|3.815147|4.771451|7.535550|3.237635|2.922272|2.538160|2.909056|0.075368|2.551756|2.490808|4.200406|3.354567|2.531648|2.730313|18.443963|2.341324|2.326202|2.091383|2.072642|1.863189|1.714933|1.720057|1.883359|12.218086|2.117970|3.730298|3.509004|0.299863|0.299207|0.500000| |7.522248|12.541461|8.951897|17.758568|8.941398|5.661262|4.985704|5.642396|7.588633|3.329004|2.808554|2.412656|4.065979|0.098110|3.459874|3.479296|5.695698|4.770207|3.595014|3.852630|24.371101|3.098572|3.174880|2.777510|2.710694|2.362306|2.149715|2.174043|2.440665|14.839452|2.653690|4.529696|4.356000|0.146729|0.226883|0.225941|0.500000| |3.927532|7.445344|5.649092|8.921675|17.756222|8.958258|5.662067|4.951340|6.516398|3.138251|2.559872|2.247259|6.854450|0.144455|5.172137|5.287523|7.680246|7.935993|6.597857|7.295328|39.639670|4.896871|5.226528|4.092353|3.733955|3.034760|2.734063|2.850708|3.414469|17.853034|3.710168|6.075458|5.859889|0.089262|0.113540|0.113853|0.217633|0.500000| |3.334248|7.592201|5.638096|4.983953|5.688415|8.917622|17.739064|8.974506|12.615982|7.533169|4.740518|3.945549|7.123165|0.217734|6.002488|4.317238|6.779322|4.976565|3.715532|4.629855|26.567611|2.935745|2.971386|2.480811|2.206638|1.939302|1.876257|2.027970|2.341882|12.979996|2.432449|4.309304|3.841211|0.082060|0.088092|0.088583|0.108110|0.124597|0.500000| |3.220498|7.457684|4.719677|3.782511|3.740203|4.566517|6.745992|7.013314|16.478803|17.546629|8.910917|7.237922|3.877199|0.118172|3.503778|2.857632|4.755846|3.457982|2.584478|3.036088|19.449452|2.239772|2.218001|1.923265|1.764456|1.585163|1.534533|1.630097|1.828264|10.887122|1.960543|3.544764|3.143125|0.083724|0.081376|0.084548|0.087778|0.086642|0.229999|0.500000| |3.270978|7.608610|4.834436|3.863792|3.812666|4.648866|6.872443|7.195696|16.581375|17.511355|8.936460|6.095736|3.928405|0.112913|3.879730|3.206800|5.533659|3.714996|2.651035|3.013095|18.318247|2.181159|2.230750|1.963822|1.793779|1.624427|1.588511|1.697243|1.894302|11.303652|1.885781|3.337566|3.064269|0.084802|0.085867|0.082567|0.089437|0.088021|0.228938|0.300816|0.500000| |3.384635|7.669658|4.058704|3.167379|2.880501|3.125212|4.010845|4.907293|13.081807|8.712156|17.685981|9.148570|2.659263|0.074992|2.586741|2.314484|4.080604|2.815387|2.023812|2.227556|14.287555|1.757615|1.779297|1.607433|1.510048|1.389436|1.352337|1.416877|1.546296|9.814094|1.571002|2.797447|2.590773|0.094903|0.086121|0.083067|0.078172|0.068911|0.114322|0.172531|0.203800|0.500000| |2.516964|5.319264|2.885441|2.408522|2.272816|2.480840|3.033967|3.380518|7.819268|5.482310|9.106311|17.713602|2.228692|0.064888|2.151192|1.912010|3.335857|2.370558|1.735913|1.916051|12.727297|1.563921|1.557672|1.411461|1.328308|1.227557|1.198019|1.254678|1.363468|8.752911|1.424699|2.572792|2.347614|0.071156|0.064066|0.065048|0.060716|0.056002|0.090021|0.142855|0.130953|0.217972|0.500000| |2.545170|5.480810|3.132069|2.627065|2.546054|2.879853|3.621751|3.869543|8.833121|6.921283|9.086413|17.690407|2.609419|0.078393|2.463319|2.117787|3.620289|2.619864|1.947625|2.201219|14.686716|1.758549|1.733973|1.545874|1.440080|1.317567|1.283380|1.352746|1.487084|9.283111|1.591280|2.897136|2.590287|0.069769|0.064512|0.067108|0.064847|0.062177|0.112671|0.216423|0.155930|0.173379|0.289193|0.500000| |2.702145|5.605741|3.939555|4.057685|5.085208|7.065851|6.525508|4.699513|6.944878|3.979254|3.094677|2.692763|8.676356|0.204902|17.620487|9.029310|13.484721|7.881314|5.012438|5.581259|27.069137|3.268863|3.635875|3.081520|2.607600|2.297895|2.293316|2.583925|3.051690|15.580892|2.590088|4.370335|4.177505|0.066841|0.076373|0.071713|0.094522|0.126696|0.194977|0.109475|0.130531|0.081139|0.065735|0.075144|0.500000| |2.289792|4.584914|3.130508|3.344707|4.266370|5.522503|4.693787|3.548909|5.387414|3.097467|2.518258|2.283906|8.843230|0.225959|17.509150|9.082881|11.697344|9.204179|6.250338|6.872620|32.104956|3.905096|4.407382|3.620552|2.909382|2.527639|2.555432|2.982506|3.675435|16.979397|3.003076|5.015492|4.783574|0.057140|0.064439|0.062440|0.081068|0.115796|0.139817|0.088951|0.095950|0.065634|0.056546|0.065118|0.301778|0.500000| |2.360920|4.398276|2.925115|3.460600|4.349396|4.251399|3.350216|2.891391|4.329188|2.298994|1.964524|1.771665|4.956890|0.110202|5.715358|9.471479|13.812533|26.032404|9.113922|5.822959|29.366533|4.702674|6.903363|6.932191|5.181980|4.365094|4.419670|5.321654|7.074645|26.440227|3.521107|5.319030|6.079774|0.058138|0.069935|0.065231|0.091568|0.140788|0.086731|0.063229|0.068223|0.053441|0.045099|0.049138|0.129184|0.143145|0.500000| |2.097144|3.692086|2.341810|2.801980|3.237786|2.908605|2.397901|2.203169|3.387330|1.770058|1.562490|1.447212|3.101531|0.076731|2.873641|3.237801|5.109812|5.689946|4.874364|3.983921|29.476204|6.233573|6.992413|8.938951|17.802441|8.960773|5.672776|4.957143|5.675101|31.578766|6.107080|7.964258|13.498394|0.052245|0.060908|0.061338|0.080329|0.109754|0.061629|0.049688|0.049921|0.042413|0.037333|0.040508|0.069815|0.076394|0.124311|0.500000| |1.756382|3.064786|1.889981|2.181199|2.411684|2.218212|1.910051|1.788856|2.823370|1.492284|1.343601|1.251303|2.340331|0.058993|2.298276|2.635458|4.413914|4.370221|3.322431|2.777210|19.596036|3.602715|4.092008|5.621847|8.920796|17.744208|8.920824|5.647571|4.969629|53.664119|3.636395|5.288789|7.906490|0.044636|0.051511|0.050511|0.062832|0.077301|0.049878|0.041488|0.042366|0.036828|0.032632|0.034826|0.057552|0.062090|0.100327|0.215486|0.500000| 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