Version2.1 2021-01-24T13:50:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 16-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c2c(c1)nc(o2)c3cc(ccc3O)NC(=S)NC(=O)c4cc(ccc4Cl)Cl)C C08835181 RHF 6-31G(d) (6D,7F) Cc1cc(c2c(c1)nc(o2)c3cc(ccc3O)NC(=S)NC(=O)c4cc(ccc4Cl)Cl)C C01[X(C23H17Cl2N3O3S1)] 141 C1 526 S=C(NC(=O)c1cc(Cl)ccc1Cl)Nc1ccc(c(c1)c1nc2c(o1)c(C)cc(c2)C)O S=C(NC(=O)c1cc(Cl)ccc1Cl)Nc1ccc(c(c1)c1nc2c(o1)c(C)cc(c2)C)O Cc1cc(C)c2oc(nc2c1)c3cc(NC(=S)NC(=O)c4cc(Cl)ccc4Cl)ccc3O InChIKey=DPPLILNIOLTONS-UHFFFAOYSA-N InChI=1S/C23H17Cl2N3O3S/c1-11-7-12(2)20-18(8-11)27-22(31-20)16-10-14(4-6-19(16)29)26-23(32)28-21(30)15-9-13(24)3-5-17(15)25/h3-10,29H,1-2H3,(H2,26,28,30,32) InChI=1/C23H17Cl2N3O3S/c1-11-7-12(2)20-18(8-11)27-22(31-20)16-10-14(4-6-19(16)29)26-23(32)28-21(30)15-9-13(24)3-5-17(15)25/h3-10,29H,1-2H3,(H2,26,28,30,32)/f/h26,28H Cc1cc(c2c(c1)nc(o2)c3cc(ccc3O)NC(=S)NC(=O)c4cc(ccc4Cl)Cl)C C01[X(C23H17Cl2N3O3S1)] 141 C01 526 S=C(NC(=O)c1cc(Cl)ccc1Cl)Nc1ccc(c(c1)c1nc2c(o1)c(C)cc(c2)C)O S=[C]([NH][C]1[CH][CH][C]([C]([CH]1)C1=N[C]2[C]([C]([CH][C]([CH]2)C)C)O1)O)NC(=O)[C]1[CH][C]([CH][CH][C]1Cl)Cl C[C]1[CH][C](C)[C]2OC(=N[C]2[CH]1)[C]3[CH][C]([CH][CH][C]3O)NC(=S)NC(=O)[C]4[CH][C](Cl)[CH][CH][C]4Cl InChIKey=DPPLILNIOLTONS-UHFFFAOYSA-N InChI=1S/C23H17Cl2N3O3S/c1-11-7-12(2)20-18(8-11)27-22(31-20)16-10-14(4-6-19(16)29)26-23(32)28-21(30)15-9-13(24)3-5-17(15)25/h3-10,29H,1-2H3,(H2,26,28,30,32) InChI=1/C23H17Cl2N3O3S/c1-11-7-12(2)20-18(8-11)27-22(31-20)16-10-14(4-6-19(16)29)26-23(32)28-21(30)15-9-13(24)3-5-17(15)25/h3-10,29H,1-2H3,(H2,26,28,30,32)/f/h26,28H 3302.9447512510 -2585.3040241 1-A 28975.6986 125 401 526 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.84596 -104.84322 -91.88441 -20.65978 -20.60254 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|2.599152|3.232287|3.256065|3.933046|5.370154|5.359276|3.894800|10.575568|12.991335|13.994783|36.858105| |2.406049|2.890410|2.801391|3.196648|4.145099|4.507289|3.526259|9.002576|7.785848|9.224690|13.596642|36.858105| |2.051522|2.394139|2.344430|2.639695|3.240889|3.408171|2.813997|6.102851|5.117303|7.010640|7.889096|13.915871|36.858105| |1.890681|2.198818|2.209789|2.523671|3.021409|3.021407|2.507740|5.107055|4.484578|6.674456|6.843449|7.978202|13.648840|36.858105| |1.974718|2.330949|2.404376|2.829384|3.393291|3.229867|2.622324|5.332044|5.030171|7.907653|7.898449|6.906222|7.944322|13.902337|36.858105| |2.290895|2.790574|2.916975|3.569893|4.505423|4.134856|3.179670|6.981751|7.536184|11.726686|13.647410|7.911149|6.836393|7.919290|13.635266|36.858105| |2.304228|2.820026|3.077092|3.910944|4.717789|3.973077|3.089702|6.095263|6.385686|12.565968|7.862022|5.194718|4.623029|5.314746|8.226891|14.243506|73.516695| 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|1.325227|1.392085|1.308125|1.336852|1.475297|1.601227|1.547065|2.427835|1.718412|2.723563|1.831116|2.115556|2.254352|2.021895|1.773898|1.700735|2.701397|3.676351|2.994369|18.623249|5.184142|4.437803|6.750457|6.842294|7.938131|13.786869|36.858105| |1.281311|1.354054|1.282537|1.320382|1.458313|1.568994|1.501554|2.388215|1.712406|2.717743|1.850458|2.140718|2.331918|2.118566|1.841525|1.739282|2.756215|3.845308|3.143222|19.284236|5.543121|5.001260|7.712193|7.918460|6.892769|7.980426|13.775273|36.858105| |1.329490|1.419414|1.350599|1.403087|1.561531|1.674811|1.582000|2.581763|1.870396|2.945507|2.060158|2.421371|2.713164|2.458705|2.090552|1.943179|3.042656|4.630049|3.920133|23.333700|7.383018|7.484737|10.963536|13.715296|7.954561|6.902441|7.938117|13.766780|36.858105| |1.251059|1.340225|1.289227|1.348838|1.494981|1.580611|1.482325|2.427328|1.789126|2.845005|1.994429|2.310907|2.645279|2.487954|2.113423|1.925644|3.030347|4.427662|3.648010|22.031429|6.366142|6.108062|10.490003|6.975941|4.750081|4.237383|4.785345|7.097533|10.968975|448.794386| |1.480730|1.542589|1.427170|1.440893|1.591781|1.757982|1.726116|2.650896|1.832027|2.891614|1.904339|2.194199|2.247319|1.974152|1.758569|1.730280|2.754444|3.571649|2.895792|18.646499|4.727414|3.676955|5.619443|4.763734|7.051559|10.960871|7.042065|4.775380|4.235327|24.532967|448.794386| |3.764178|4.944027|7.476450|12.643493|7.520193|4.984295|4.362731|5.451658|4.383677|11.109247|3.504002|2.835069|2.427050|2.403968|2.759802|3.428431|7.134109|2.841916|1.895170|13.421638|2.323009|1.525634|2.611949|1.420750|1.432580|1.330482|1.239437|1.232110|1.311175|10.229340|10.580859|36.858105| |17.546100|8.834820|6.738456|4.592925|4.034800|4.328057|5.891933|4.562567|2.951671|5.582534|2.410349|2.232958|1.925153|1.788195|1.870551|2.154591|3.879669|2.429903|1.669413|11.614539|2.141122|1.423750|2.392655|1.378709|1.442393|1.376962|1.270910|1.227321|1.272106|9.610160|11.447580|3.633112|0.500000| |17.584333|8.836463|5.566349|4.133758|4.003622|4.760646|7.273829|5.091788|3.123694|5.611573|2.540234|2.410470|2.058306|1.873465|1.927785|2.213024|3.883743|2.628524|1.790981|12.204152|2.319393|1.530844|2.543692|1.495042|1.574593|1.508597|1.388226|1.333661|1.377515|10.325919|12.604222|3.196755|0.301873|0.500000| |17.545743|8.833772|6.746500|4.594831|4.033809|4.324585|5.884631|4.558961|2.949801|5.580741|2.408786|2.227450|1.921595|1.787351|1.871813|2.156726|3.890679|2.425373|1.644022|11.243832|2.119321|1.405357|2.354145|1.365076|1.418699|1.358014|1.263037|1.225475|1.268592|9.639786|11.199214|3.635149|0.302191|0.301838|0.500000| |7.110183|8.908635|17.695136|8.988197|5.762423|5.001024|5.640300|5.011968|3.499225|7.421303|2.779691|2.426865|2.079010|1.983497|2.154980|2.559467|4.852087|2.537723|1.714093|11.979813|2.156134|1.425423|2.415844|1.356531|1.391814|1.312505|1.220057|1.196575|1.254979|9.647595|10.656080|6.939496|0.193644|0.141756|0.194111|0.500000| |6.932171|8.858988|5.601036|4.842428|5.652292|8.877437|17.736048|9.075918|4.740436|7.791658|3.588448|3.428607|2.763975|2.419728|2.467771|2.913753|4.915776|3.473122|2.307524|15.421838|2.939639|1.884187|3.088027|1.817164|1.916590|1.799773|1.632066|1.570499|1.644856|12.238573|14.861048|3.501552|0.151279|0.220550|0.150999|0.123723|0.500000| |2.573217|3.077806|2.880150|3.190664|4.150436|4.871859|3.888363|10.273726|7.314791|8.574557|8.938950|17.757289|8.972310|5.659624|4.972458|5.649117|7.454214|9.839911|5.354810|31.530391|5.932916|3.318927|5.251008|2.926371|2.951705|2.534941|2.243870|2.234230|2.501706|18.665985|19.222497|2.746454|0.065810|0.072878|0.065516|0.068836|0.108678|0.500000| |1.710145|1.957082|1.965654|2.213623|2.583365|2.584080|2.201674|4.232376|3.580037|5.525525|4.938737|5.673576|8.900154|17.743981|8.970826|5.637674|7.630275|9.693753|5.993739|40.078195|6.002570|3.660500|6.524217|2.900251|2.610916|2.211691|2.062314|2.196207|2.585444|21.593914|15.734129|2.132807|0.045162|0.047198|0.045138|0.049593|0.059484|0.124483|0.500000| |1.827413|2.133768|2.229572|2.617198|3.032766|2.830425|2.347643|4.472386|4.100002|6.888266|5.649698|4.972156|5.635950|8.923443|17.751461|8.970969|13.580846|5.653838|3.591802|25.981217|3.945529|2.516140|4.471691|2.136298|2.004661|1.761593|1.651141|1.722367|1.947086|16.038024|13.016436|2.631328|0.048406|0.049310|0.048471|0.056306|0.061232|0.107906|0.214440|0.500000| |2.568997|3.225535|3.613541|4.839527|5.977387|4.657998|3.512379|6.859065|7.464183|17.774300|7.611303|4.904994|4.136756|4.427714|6.070074|9.994317|35.708156|4.310477|2.740665|19.442056|3.167235|2.017141|3.470813|1.802165|1.770085|1.594186|1.479110|1.497985|1.640313|12.997209|12.263449|4.994876|0.067362|0.066779|0.067540|0.087623|0.085002|0.115073|0.101101|0.154195|0.500000| 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|1.605954|1.722831|1.609531|1.662519|1.879601|2.072009|1.962552|3.250447|2.287339|3.513882|2.479139|3.005961|3.216143|2.726322|2.322480|2.234484|3.445992|5.525576|4.982531|30.475365|9.150966|7.141469|9.521233|8.912011|17.739257|8.940967|5.652355|4.964034|5.652953|31.419600|53.946606|1.520393|0.042797|0.046727|0.041731|0.041074|0.057642|0.090979|0.075643|0.058383|0.052317|0.110854|0.193132|0.500000| |1.275451|1.329500|1.247681|1.267868|1.389840|1.507223|1.468768|2.261479|1.595127|2.547490|1.681806|1.917708|2.018127|1.823912|1.621070|1.565108|2.507810|3.219848|2.573483|16.287364|4.287873|3.550479|5.579248|4.938790|5.649376|8.923893|17.752825|8.920210|5.647787|31.731614|53.708962|1.176584|0.034027|0.037189|0.033858|0.032451|0.043127|0.056514|0.051462|0.042109|0.038299|0.068768|0.093386|0.124348|0.500000| |1.208106|1.272190|1.209036|1.243305|1.365019|1.460438|1.401477|2.205639|1.586860|2.539393|1.708961|1.951696|2.119784|1.954743|1.715797|1.619733|2.587471|3.427881|2.745934|17.087820|4.658504|4.078167|6.592774|5.645925|4.965317|5.666451|8.928843|17.755617|8.948816|54.631692|31.606537|1.165627|0.032163|0.034864|0.032241|0.031454|0.040601|0.056172|0.056486|0.044931|0.039068|0.074382|0.099009|0.107763|0.214910|0.500000| |3.328954|4.252529|5.847119|8.854989|6.660520|4.567904|3.919864|5.253087|4.357377|11.044713|3.587051|2.869321|2.477597|2.489416|2.901130|3.614489|7.772056|2.881244|1.902652|13.359364|2.330585|1.528835|2.620072|1.420490|1.421759|1.319194|1.234928|1.234467|1.316606|10.348338|10.411686|17.547266|0.087506|0.080393|0.091474|0.151384|0.089496|0.076060|0.061330|0.077551|0.152297|0.056807|0.048017|0.041689|0.032536|0.032521|0.500000| 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