Version2.1 2021-01-18T20:38:50Z 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(cc1OC)c2nnc(o2)NC(=O)[C@H]3CCCN3S(=O)(=O)c4ccc(s4)Cl C10220603 RHF 6-31G(d) (6D,7F) COc1ccc(cc1OC)c2nnc(o2)NC(=O)[C@H]3CCCN3S(=O)(=O)c4ccc(s4)Cl C01[X(C19H19Cl1N4O6S2)] 147 C1 530 COc1cc(ccc1OC)c1nnc(o1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(s1)Cl COc1cc(ccc1OC)c1nnc(o1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(s1)Cl COc1ccc(cc1OC)c2oc(NC(=O)[C@H]3CCCN3[S](=O)(=O)c4sc(Cl)cc4)nn2 InChIKey=RZUULJUYWGTFPS-GFCCVEGCSA-N InChI=1S/C19H19ClN4O6S2/c1-28-13-6-5-11(10-14(13)29-2)18-22-23-19(30-18)21-17(25)12-4-3-9-24(12)32(26,27)16-8-7-15(20)31-16/h5-8,10,12H,3-4,9H2,1-2H3,(H,21,23,25)/t12-/m1/s1 InChI=1/C19H19ClN4O6S2/c1-28-13-6-5-11(10-14(13)29-2)18-22-23-19(30-18)21-17(25)12-4-3-9-24(12)32(26,27)16-8-7-15(20)31-16/h5-8,10,12H,3-4,9H2,1-2H3,(H,21,23,25)/t12-/m1/s1/f/h21H COc1ccc(cc1OC)c2nnc(o2)NC(=O)[C@H]3CCCN3S(=O)(=O)c4ccc(s4)Cl C01[X(C19H19Cl1N4O6S2)] 147 C01 530 COc1cc(ccc1OC)c1nnc(o1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(s1)Cl CO[C]1[CH][C]([CH][CH][C]1OC)c1nnc(o1)NC(=O)[C@H]1CCCN1S(=O)(=O)C1=[CH][CH]=C(S1)Cl CO[C]1[CH][CH][C]([CH][C]1OC)c2oc(NC(=O)[C@H]3CCCN3[S](=O)(=O)c4sc(Cl)cc4)nn2 InChIKey=RZUULJUYWGTFPS-GFCCVEGCSA-N InChI=1S/C19H19ClN4O6S2/c1-28-13-6-5-11(10-14(13)29-2)18-22-23-19(30-18)21-17(25)12-4-3-9-24(12)32(26,27)16-8-7-15(20)31-16/h5-8,10,12H,3-4,9H2,1-2H3,(H,21,23,25)/t12-/m1/s1 InChI=1/C19H19ClN4O6S2/c1-28-13-6-5-11(10-14(13)29-2)18-22-23-19(30-18)21-17(25)12-4-3-9-24(12)32(26,27)16-8-7-15(20)31-16/h5-8,10,12H,3-4,9H2,1-2H3,(H,21,23,25)/t12-/m1/s1/f/h21H 3684.3831570625 -2651.8896688 1-A 27207.1990 129 401 530 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.85483 -92.22843 -92.00563 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|4.516836|9.238831|7.909418|13.657026|36.858105| |3.798985|8.223225|6.849677|7.952063|13.870635|36.858105| |3.990957|9.432501|7.914644|6.882584|7.924374|13.574088|36.858105| |5.243214|14.527130|13.465037|7.901764|6.841095|7.908752|13.897827|36.858105| |4.798617|13.161558|8.163069|5.294421|4.618050|5.189995|7.916846|14.180881|73.516695| |3.550570|8.528543|5.242860|3.988029|3.796748|4.515957|6.765357|8.043572|24.194214|36.858105| |2.949842|6.069842|4.489350|5.079997|7.693314|13.024723|7.735427|5.108817|6.955783|3.727502|36.858105| |2.560992|5.274693|3.718709|3.921842|5.181535|7.725501|6.474194|4.417969|6.476100|3.715403|15.056162|53.358707| |2.217217|4.417390|3.003807|3.237842|4.166573|5.320637|4.442238|3.372715|5.123302|2.931314|8.907667|18.696701|53.358707| |2.285467|4.465319|3.050390|3.445603|4.599520|5.450800|4.188379|3.270704|4.871110|2.689384|9.086727|12.307287|20.520199|36.858105| 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|1.506554|2.803815|1.770191|1.935329|2.248055|2.348667|2.067578|1.819469|2.917775|1.631504|2.811248|3.932088|4.912119|4.042165|5.905836|7.419391|7.525450|11.269631|12.384148|0.243941|36.858105| |1.373820|2.533431|1.579657|1.719556|1.959424|2.017166|1.798973|1.610294|2.606493|1.455109|2.342713|3.245982|3.891464|3.146160|4.819080|5.436628|5.109566|8.221873|7.898793|0.183663|12.452812|36.858105| |1.376025|2.540026|1.584234|1.722604|1.963329|2.025400|1.808179|1.617239|2.618795|1.463594|2.354893|3.272910|3.926669|3.159891|4.828708|5.410615|5.267854|8.822694|7.770238|0.171269|7.950573|12.471136|36.858105| |1.532635|2.839749|1.792898|1.973145|2.292964|2.369001|2.071665|1.829566|2.923871|1.625062|2.815859|3.876450|4.770816|4.003215|5.975000|7.335228|7.709444|11.656129|13.027871|0.251515|8.147736|8.142710|12.958109|53.358707| |1.582784|2.914656|1.837025|2.035200|2.354250|2.392432|2.083979|1.855460|2.956420|1.629252|2.787602|3.749740|4.442882|3.755807|5.902289|6.472522|5.792708|9.053482|7.103829|0.182981|4.887308|4.985595|7.029055|15.973709|388.023441| |1.795616|3.314219|2.120290|2.395420|2.839541|2.860078|2.418273|2.128933|3.332124|1.816321|3.381688|4.407673|5.219438|4.683638|7.503791|8.250697|6.550111|9.470461|6.931250|0.198123|4.486388|4.139841|4.997117|10.695021|94.491726|73.516695| |1.476175|2.686125|1.671099|1.847823|2.093369|2.088745|1.840241|1.668613|2.679460|1.470101|2.359298|3.140564|3.597772|2.994906|4.900300|4.959913|4.164362|6.640987|5.215697|0.145830|4.101552|4.599840|6.271756|10.290301|94.705646|13.667859|73.516695| |1.497936|2.778781|1.740571|1.889698|2.157940|2.236806|1.998425|1.782375|2.877533|1.606614|2.590038|3.591290|4.207295|3.339406|5.219319|5.280300|4.728016|8.534640|4.930998|0.120514|3.890723|3.976029|5.610564|9.700100|77.211604|12.918139|13.320309|36.858105| |1.512239|2.838029|1.784357|1.914173|2.193653|2.330179|2.105397|1.857757|3.012092|1.702984|2.739711|3.921951|4.664235|3.546489|5.388075|5.387921|4.919363|9.857228|4.598592|0.108671|3.758438|3.648951|4.844928|8.071451|48.753071|10.260614|8.849827|14.127251|36.858105| |1.414202|2.651694|1.648582|1.744393|1.961789|2.082142|1.923933|1.720279|2.828398|1.609744|2.385676|3.428891|3.922050|2.896615|4.540395|4.209868|3.632571|7.255162|3.432881|0.084134|2.988241|2.973141|3.780671|5.706840|33.783782|7.398273|7.041458|8.258173|13.327262|36.858105| |1.345467|2.498097|1.539833|1.633348|1.815854|1.893186|1.750721|1.587577|2.617684|1.478576|2.125360|2.992570|3.353481|2.522010|4.060745|3.694250|3.109938|5.918132|3.085101|0.077812|2.709581|2.795253|3.573398|5.216721|32.592250|6.917459|7.412614|7.822727|8.297340|14.150097|36.858105| |1.371878|2.522910|1.556970|1.676118|1.869835|1.913608|1.740134|1.582707|2.586088|1.442431|2.143905|2.949747|3.320256|2.589020|4.209818|3.932763|3.309852|5.963122|3.492250|0.089930|2.978705|3.177295|4.237433|6.278876|44.736627|8.564707|11.148491|10.984362|7.390809|7.388290|11.057172|388.023441| |1.234654|2.284222|1.391389|1.460339|1.596142|1.657150|1.557779|1.432484|2.391001|1.354587|1.821591|2.560793|2.797707|2.077923|3.413980|2.978480|2.434839|4.603154|2.418160|0.062245|2.196441|2.279240|2.779180|3.906691|23.372151|5.182479|5.634111|4.623029|4.807480|6.960266|11.091070|45.441357|448.794386| |17.652413|17.023364|5.900730|4.916772|3.620101|3.190015|3.418996|4.412158|7.789982|3.349175|2.564173|3.105031|2.714934|2.036688|4.182471|2.507805|1.635142|2.791369|1.510249|0.043539|1.390157|1.275415|1.277624|1.921663|10.351223|2.904471|2.426543|1.387256|1.402163|1.321037|1.260705|9.105896|9.358411|0.500000| |17.558712|16.441435|7.050487|6.743698|4.580443|3.746942|3.794478|4.744790|7.519066|3.237252|2.941427|3.447934|3.014719|2.308401|4.867550|2.841434|1.818201|3.058642|1.680853|0.049009|1.540253|1.401899|1.393369|2.109663|11.311953|3.208352|2.644586|1.489234|1.495847|1.390759|1.324336|9.667116|9.722884|0.299916|0.500000| |17.559742|16.442286|7.058162|6.746171|4.583623|3.750602|3.799120|4.751434|7.528877|3.242451|2.944107|3.453809|3.017695|2.308934|4.865714|2.838318|1.827096|3.088770|1.683367|0.048886|1.523628|1.395441|1.407252|2.142764|11.700747|3.338202|2.734819|1.556772|1.564071|1.463468|1.398226|10.176850|10.298602|0.299901|0.298799|0.500000| |7.513209|12.579530|8.942824|17.770362|8.940334|5.672635|4.961213|5.620481|7.590412|3.327496|4.137326|4.485603|3.869855|3.075312|6.959289|3.714478|2.291322|3.783336|2.085035|0.061493|1.855757|1.666754|1.667793|2.587770|14.045278|4.119424|3.232695|1.819396|1.820028|1.662300|1.572919|11.590727|11.336960|0.146610|0.225831|0.225620|0.500000| |3.920333|7.460347|5.647788|8.913301|17.749824|8.935680|5.629799|4.937992|6.515591|3.136891|7.034564|6.526248|5.670279|4.931901|13.381656|5.701091|3.237718|5.152724|2.840433|0.085064|2.428544|2.112516|2.113377|3.401409|18.379292|5.667150|4.085110|2.306821|2.306333|2.034742|1.893158|14.106758|13.237742|0.089166|0.113309|0.113379|0.216871|0.500000| |3.327399|7.593602|5.621206|4.962782|5.667564|8.933294|17.786557|8.939557|12.551918|7.510703|7.236105|9.921878|6.486536|4.187291|8.509207|4.386059|2.757507|4.906098|2.294385|0.063374|2.080968|1.804094|1.815594|2.816401|14.644950|4.192690|3.214388|2.004938|2.145461|1.970764|1.775365|12.378982|12.695840|0.082068|0.088066|0.088171|0.107765|0.124410|0.500000| |3.243300|7.530704|4.754046|3.799301|3.750607|4.585563|6.769018|7.065982|16.437643|17.561120|3.906052|5.442507|4.250492|2.818708|5.458644|3.192078|2.108913|3.808272|1.819451|0.050081|1.677364|1.496209|1.518354|2.304550|12.138596|3.388148|2.721299|1.702524|1.821056|1.728669|1.578474|10.852359|11.600347|0.084494|0.081792|0.085178|0.088212|0.086863|0.225780|0.500000| |3.237982|7.520382|4.746915|3.794173|3.746353|4.581891|6.765572|7.057076|16.436769|17.560276|3.904158|5.432138|4.248657|2.819746|5.462967|3.197648|2.096264|3.755148|1.816667|0.050214|1.700123|1.504471|1.501292|2.263982|11.707096|3.252641|2.632232|1.615720|1.716654|1.613113|1.474968|10.242393|10.799559|0.084364|0.084893|0.081788|0.088094|0.086763|0.226031|0.298983|0.500000| |3.346936|7.779199|4.408654|3.414609|3.187548|3.618944|4.925668|5.898295|17.018951|17.649858|3.077754|4.191852|3.434946|2.334803|4.513603|2.724077|1.812995|3.247620|1.599150|0.044311|1.495525|1.345503|1.353126|2.027469|10.628733|2.934411|2.417269|1.480107|1.564815|1.491828|1.378553|9.546310|10.232684|0.090970|0.084301|0.084431|0.082034|0.075122|0.146583|0.299820|0.299842|0.500000| |2.111259|3.962838|2.626051|3.056330|3.899802|3.996016|3.146498|2.655424|4.019543|2.171433|5.198105|6.389945|8.069226|9.511846|14.340801|26.031268|9.376839|10.916412|7.511932|0.245477|5.107417|3.923563|3.883460|7.192192|34.979202|11.867559|6.877874|3.775192|3.667761|2.899849|2.616793|20.402367|17.047525|0.052431|0.060141|0.060065|0.080109|0.126707|0.084143|0.062187|0.062273|0.053716|0.500000| |1.532013|2.845046|1.795726|1.969027|2.284498|2.371185|2.082536|1.838083|2.942670|1.638998|2.816034|3.891870|4.776257|3.961390|5.925858|7.123460|6.295026|9.278937|8.727843|0.221040|17.593645|8.662775|5.663152|7.937350|28.688546|6.952999|6.270999|3.243821|3.142360|2.574933|2.360811|18.342877|15.721740|0.039233|0.043824|0.042824|0.052577|0.068757|0.057943|0.046409|0.047701|0.041736|0.140106|0.500000| |1.477817|2.772011|1.750076|1.890544|2.192113|2.334486|2.082631|1.822133|2.940640|1.662828|2.819522|4.067768|5.173504|4.049442|5.763224|7.040526|7.425180|13.021723|8.853720|0.175238|17.594281|8.824259|6.872509|9.277169|31.013742|7.148507|6.423605|3.793652|3.874557|3.107490|2.748126|20.659271|17.921799|0.037985|0.041781|0.041363|0.049934|0.064737|0.059043|0.047681|0.048349|0.042338|0.126814|0.300982|0.500000| |1.372290|2.511312|1.560667|1.709517|1.938262|1.964656|1.745291|1.574690|2.544490|1.409798|2.249639|3.059652|3.595447|2.952666|4.656617|5.080247|4.458009|6.937060|6.811482|0.185142|8.807371|17.558346|8.848743|9.275434|33.636339|7.147524|8.334353|3.618726|3.231074|2.678253|2.576711|21.298736|17.126516|0.035377|0.039069|0.038787|0.046426|0.058539|0.048179|0.040078|0.040391|0.036277|0.106229|0.215644|0.173740|0.500000| |1.287851|2.376253|1.472639|1.588077|1.792029|1.852520|1.674487|1.506623|2.459254|1.380590|2.131849|2.982836|3.532455|2.779452|4.289364|4.604517|4.202244|7.146850|5.646013|0.135282|8.703379|17.592041|8.725017|7.912430|28.428950|6.019251|6.730734|3.448031|3.259399|2.755600|2.598677|20.429973|17.410203|0.033372|0.036482|0.036207|0.042742|0.053110|0.046909|0.039373|0.039738|0.035626|0.091101|0.196562|0.216789|0.301369|0.500000| |1.324073|2.427375|1.504066|1.636165|1.846051|1.881937|1.686351|1.523820|2.475000|1.377595|2.149358|2.952558|3.456409|2.782138|4.378698|4.643932|4.229491|7.055890|5.847358|0.144644|5.724575|8.703558|17.638314|12.306165|48.649160|8.343246|13.143432|5.464967|4.428101|3.609674|3.597661|32.164441|22.795032|0.034234|0.037233|0.037751|0.044343|0.055294|0.046780|0.039647|0.039053|0.035529|0.095216|0.126382|0.138501|0.221679|0.193321|0.500000| |1.328016|2.463470|1.533157|1.650269|1.873065|1.955211|1.766803|1.578563|2.573607|1.450544|2.275526|3.221620|3.870547|3.016235|4.567644|4.979677|4.887124|8.953873|6.203589|0.135251|6.648131|8.752169|17.578861|12.345105|41.792290|7.733437|9.124834|5.646246|5.267568|4.188714|3.862761|30.709724|23.981346|0.034366|0.037194|0.037647|0.044154|0.055322|0.049749|0.041973|0.041363|0.037325|0.096266|0.135536|0.187071|0.174308|0.218405|0.300335|0.500000| |1.581153|2.993044|1.899178|2.036348|2.366261|2.561497|2.302205|1.998819|3.224476|1.833142|3.100767|4.548483|5.647239|4.220571|6.116258|6.410131|6.178411|13.734324|5.208754|0.118299|4.194691|3.825852|4.861651|8.443098|44.602366|10.292356|7.857048|8.901562|17.749712|8.598118|5.754389|37.484841|31.117651|0.040587|0.043499|0.045190|0.053245|0.068855|0.065760|0.054571|0.051700|0.046464|0.115478|0.096564|0.124125|0.092268|0.094557|0.116805|0.147119|0.500000| |1.392925|2.627310|1.629948|1.705738|1.909084|2.049596|1.921749|1.717528|2.846633|1.636634|2.342241|3.424097|3.878340|2.781202|4.358531|3.926972|3.337968|6.840492|3.069667|0.075432|2.743702|2.687323|3.282980|4.860115|27.306638|6.252018|5.791683|5.737060|8.586999|17.774355|8.904446|37.505408|50.952340|0.036260|0.037914|0.039897|0.044909|0.054341|0.055272|0.049097|0.045569|0.042221|0.074238|0.066561|0.080764|0.067158|0.070409|0.086123|0.101871|0.200902|0.500000| 2649.030414 -13626.813396 4901.002450 -259.492606 -6336.273137 3684.383422 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