Version2.1 2020-12-17T09:19:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 06-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1c(nc([nH]c1=O)n2c(cc(n2)c3cccs3)NC(=O)c4ccc(cc4OC)OC)C C11855076 RHF 6-31G(d) (6D,7F) CCc1c(nc([nH]c1=O)n2c(cc(n2)c3cccs3)NC(=O)c4ccc(cc4OC)OC)C C01[X(C23H23N5O4S1)] 162 C1 545 COc1cc(OC)ccc1C(=O)Nc1cc(nn1c1nc(C)c(c(=O)[nH]1)CC)c1cccs1 COc1cc(OC)ccc1C(=O)Nc1cc(nn1c1nc(C)c(c(=O)[nH]1)CC)c1cccs1 CCC1=C(C)N=C(NC1=O)n2nc(cc2NC(=O)c3ccc(OC)cc3OC)c4sccc4 InChIKey=CXYFZOPPXDOABZ-UHFFFAOYSA-N InChI=1S/C23H23N5O4S/c1-5-15-13(2)24-23(26-21(15)29)28-20(12-17(27-28)19-7-6-10-33-19)25-22(30)16-9-8-14(31-3)11-18(16)32-4/h6-12H,5H2,1-4H3,(H,25,30)(H,24,26,29) InChI=1/C23H23N5O4S/c1-5-15-13(2)24-23(26-21(15)29)28-20(12-17(27-28)19-7-6-10-33-19)25-22(30)16-9-8-14(31-3)11-18(16)32-4/h6-12H,5H2,1-4H3,(H,25,30)(H,24,26,29)/f/h25-26H CCc1c(nc([nH]c1=O)n2c(cc(n2)c3cccs3)NC(=O)c4ccc(cc4OC)OC)C C01[X(C23H23N5O4S1)] 162 C01 545 COc1cc(OC)ccc1C(=O)Nc1cc(nn1c1nc(C)c(c(=O)[nH]1)CC)c1cccs1 CCC1=C(C)[N][C](NC1=O)N1[N][C]([CH]=C1NC(=O)[C]1[CH][CH][C]([CH][C]1OC)OC)C1=[CH][CH]=[CH]S1 CCC1=C(C)[N][C](NC1=O)N2[N][C](C=C2NC(=O)[C]3[CH][CH][C]([CH][C]3OC)OC)c4sccc4 InChIKey=CXYFZOPPXDOABZ-UHFFFAOYSA-N InChI=1S/C23H23N5O4S/c1-5-15-13(2)24-23(26-21(15)29)28-20(12-17(27-28)19-7-6-10-33-19)25-22(30)16-9-8-14(31-3)11-18(16)32-4/h6-12H,5H2,1-4H3,(H,25,30)(H,24,26,29) InChI=1/C23H23N5O4S/c1-5-15-13(2)24-23(26-21(15)29)28-20(12-17(27-28)19-7-6-10-33-19)25-22(30)16-9-8-14(31-3)11-18(16)32-4/h6-12H,5H2,1-4H3,(H,25,30)(H,24,26,29)/f/h25-26H 3397.3764725942 -1853.5713834 1-A 20786.9552 122 423 545 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97221 -20.60589 -20.59948 -20.53892 -20.52906 -15.67102 -15.62704 -15.60901 -15.59601 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-0.34185 -0.33606 -0.33000 -0.31762 -0.30289 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08136 0.11620 0.12678 0.14100 0.15145 0.18447 0.20156 0.21466 0.22108 0.23266 0.24278 0.24555 0.25205 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10.45589
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|XX|YY|ZZ|XY|XZ|YZ| 27.3169 -21.5796 -5.7373 -23.1134 -1.2819 8.4961
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298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6 6 6 6 7 6 7 1 6 8 7 6 6 6 7 6 6 6 6 16 7 6 8 6 6 6 6 6 6 8 6 8 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
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MUNgauss RevisionA2.0 retrievium 17-Dec-2020 DUDE CCc1c(nc([nH]c1=O)n2c(cc(n2)c3cccs3)NC(=O)c4ccc(cc4OC)OC)C C11855076 RHF 6-31G(d) (6D,10F) C1 465.147076 |X|Y|Z| 111.347678 87.774492 26.158742
63.468093 24 6 7 16 18 5 1
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|1.898665|2.037477|2.275797|2.712025|4.078740|2.636985|3.038193|0.057453|2.084201|3.275747|3.673341|3.146178|2.784858|2.339446|3.137303|2.022240|1.790576|1.627092|1.670787|13.913870|5.481799|5.025475|7.778319|7.898125|6.926504|7.893529|13.647166|36.858105| |1.970618|2.138919|2.451124|2.953704|4.651668|3.036525|3.409299|0.064584|2.278433|3.546856|4.369960|3.936700|3.442299|2.777516|3.668464|2.351828|2.041611|1.836710|1.895263|16.143807|7.238511|7.524194|11.148370|13.526877|7.953663|6.808116|7.906622|13.808258|36.858105| |1.826317|1.997519|2.285199|2.693597|4.255486|2.878569|3.272583|0.062925|2.168601|3.407655|4.249531|3.860092|3.529386|2.830328|3.655974|2.427295|2.097190|1.899068|1.976766|16.937147|6.661264|6.840302|11.735063|8.162548|5.308159|4.611471|5.215073|7.963619|14.272799|73.516695| |1.640146|1.785516|1.998249|2.302573|3.518202|2.404387|2.816444|0.054589|1.899314|3.030167|3.492443|3.036384|2.862838|2.389736|3.095454|2.113898|1.860869|1.713595|1.786938|14.975944|4.915429|4.558975|8.174770|5.234025|3.993573|3.787830|4.527866|6.774449|8.017102|24.154264|36.858105| |1.873760|1.959273|2.113975|2.473524|3.519948|2.261323|2.686078|0.050663|1.902294|3.025849|3.040814|2.473424|2.204873|1.930664|2.640689|1.698900|1.537314|1.408040|1.433174|11.641819|4.093118|3.389528|5.348904|4.618665|5.229384|7.898317|14.207433|8.256305|5.311667|7.206609|3.849539|73.516695| |1.911486|1.961348|2.081773|2.409651|3.347437|2.149893|2.589454|0.048780|1.860264|2.975416|2.848435|2.267497|2.024218|1.803075|2.489827|1.595731|1.456883|1.336713|1.353755|10.887806|3.673238|2.929999|4.643460|3.783533|4.521874|6.738921|8.020725|5.270102|3.985068|5.659126|3.008135|24.153825|36.858105| |4.960881|6.147583|7.534797|12.663602|10.841086|5.318640|6.231621|0.102613|4.962466|6.927573|5.512720|3.720252|2.945573|2.796541|4.383509|2.316564|2.154539|1.856774|1.780929|14.192925|5.760059|3.506574|5.140769|3.692209|4.148940|3.820992|3.257277|3.021548|3.170313|4.981221|2.413614|5.098074|2.827143|36.858105| |17.538921|8.752624|6.742646|5.705400|5.755985|3.767904|5.417117|0.094809|5.047237|8.183522|4.086741|2.641752|2.271351|2.302158|3.633482|2.013292|1.958387|1.715468|1.615117|12.351101|3.688348|2.338875|3.677705|2.359238|2.625214|2.504873|2.185785|2.022647|2.083977|3.383506|1.701247|3.605926|2.093309|5.528925|0.500000| |17.575846|8.792194|6.824438|4.969785|5.351450|3.838100|6.104147|0.109880|6.215231|11.528313|4.168400|2.600239|2.284127|2.401890|3.869438|2.132170|2.125152|1.851377|1.711241|12.851048|3.470720|2.182542|3.497136|2.130959|2.298739|2.151323|1.906397|1.805089|1.888991|3.132444|1.580355|3.136183|1.793204|4.213420|0.301073|0.500000| |17.543611|8.784482|5.477645|4.331787|4.572591|3.136029|4.705505|0.085336|4.509709|8.125642|3.493215|2.257522|1.990320|2.050054|3.215797|1.834390|1.820043|1.610843|1.505033|11.293803|3.096044|1.993058|3.192012|1.995783|2.158291|2.076723|1.867897|1.758069|1.806246|2.990053|1.528030|3.125368|1.803744|4.139620|0.301109|0.301513|0.500000| |8.833224|17.588919|8.883623|6.958179|6.325430|4.012672|5.760230|0.098451|5.619932|8.811010|4.240661|2.723906|2.318216|2.343955|3.723875|2.036803|1.983954|1.728754|1.621743|12.404948|3.824747|2.408247|3.766308|2.427715|2.594671|2.465592|2.225013|2.116465|2.194320|3.626571|1.834391|3.661494|2.066077|6.878257|0.209736|0.173130|0.212722|0.500000| |8.888031|17.592524|9.018096|5.728429|5.795035|4.090129|6.583127|0.115242|7.334130|13.366689|4.326197|2.676616|2.329956|2.446328|3.972117|2.157267|2.154272|1.865365|1.717177|12.899817|3.583128|2.238817|3.572907|2.182168|2.280845|2.129367|1.934367|1.871969|1.970645|3.321948|1.685047|3.176301|1.778770|4.732698|0.173232|0.212425|0.213843|0.304790|0.500000| |2.008048|2.173338|2.625690|2.941424|5.088346|4.180348|4.718391|0.098162|2.786407|4.396053|8.032641|8.783019|17.888164|8.473603|7.904085|6.364052|4.396015|3.697182|4.028788|44.203208|8.873811|6.344014|14.087113|4.241842|3.575130|2.848963|2.624331|2.851923|3.566741|6.689867|3.053714|3.942261|2.016991|2.631636|0.056831|0.056626|0.050146|0.057822|0.057572|0.500000| |2.175022|2.345425|2.773865|2.712907|4.225125|3.908739|5.771139|0.147818|3.395948|5.953086|6.291431|3.926645|4.485000|6.720216|9.373508|8.930183|17.762783|8.591428|5.735536|37.724268|4.175321|2.650355|4.758409|2.225661|2.112977|1.837332|1.698135|1.752420|1.983757|3.591678|1.794951|2.701769|1.447454|2.259890|0.058254|0.064572|0.054600|0.059368|0.065957|0.107272|0.500000| |1.684418|1.775201|2.007168|1.981561|2.997307|2.569992|3.645872|0.085434|2.318554|4.127348|3.999869|2.763161|3.221092|4.057542|5.042015|5.720434|8.602127|17.750471|8.909650|37.730650|3.141117|2.121512|3.934295|1.823633|1.727009|1.534400|1.443299|1.496245|1.671207|3.063176|1.570071|2.329593|1.250001|1.733252|0.045512|0.049564|0.043273|0.045866|0.049943|0.085139|0.201396|0.500000| |1.499002|1.572934|1.777266|1.809551|2.775363|2.309485|3.104028|0.069682|1.975891|3.420221|3.688867|2.749204|3.368523|3.865813|4.394780|5.414838|5.691573|8.762690|17.788666|55.486799|3.180809|2.242902|4.336068|1.908481|1.777585|1.575728|1.495308|1.568553|1.765054|3.281416|1.688868|2.407228|1.280731|1.623698|0.041209|0.043471|0.038588|0.041287|0.043518|0.096302|0.122552|0.203551|0.500000| |2.916091|3.302058|4.316015|5.917191|12.788722|7.311873|6.579295|0.115775|4.001932|5.709104|10.260221|9.445779|5.738601|4.569465|6.725311|3.386939|2.877950|2.409696|2.383078|20.611086|25.969025|9.227773|10.806092|7.552352|7.015293|4.833575|4.007000|4.095940|5.157213|8.060378|3.434083|5.627003|2.869081|5.423779|0.085506|0.078403|0.070286|0.090164|0.081945|0.136545|0.080141|0.059944|0.059165|0.500000| |2.635619|2.765036|3.298285|4.202859|6.872362|4.201663|4.506264|0.082473|2.989820|4.501778|5.743605|4.954589|3.910628|3.236362|4.522074|2.627615|2.283701|1.999109|2.016812|17.129123|9.562742|7.102571|9.228102|8.978474|17.713738|8.972631|5.687683|4.979526|5.651390|7.607194|3.331337|7.486154|3.917046|4.488999|0.080888|0.070561|0.064774|0.076703|0.067832|0.103382|0.062755|0.050431|0.051334|0.216436|0.500000| |2.360935|2.420646|2.678236|3.248112|4.664214|2.892764|3.355089|0.062127|2.366074|3.684668|3.808820|3.076927|2.631058|2.296713|3.206061|1.969942|1.770157|1.593109|1.607380|13.176719|5.251633|4.114640|6.099299|5.623758|8.926633|17.781104|8.850102|5.609444|4.923486|6.510841|3.131140|12.455032|7.425055|3.837651|0.073392|0.061761|0.060002|0.069621|0.059575|0.071506|0.048913|0.040951|0.041692|0.117549|0.217570|0.500000| |1.744428|1.870465|2.059267|2.407104|3.559070|2.336379|2.742210|0.052245|1.896327|3.013094|3.250936|2.739573|2.481388|2.117849|2.831137|1.861408|1.662386|1.524815|1.568491|12.928268|4.580316|4.074568|6.632384|5.607248|4.986486|5.663711|9.001862|17.790003|8.868410|12.576825|7.497657|13.706624|4.918969|2.668783|0.051267|0.046076|0.045283|0.054167|0.048169|0.071024|0.045173|0.039142|0.041167|0.094433|0.108090|0.124256|0.500000| |1.551834|1.668444|1.851925|2.118375|3.206912|2.199398|2.599727|0.050573|1.762403|2.828721|3.188294|2.753076|2.627166|2.209507|2.853738|1.977181|1.746839|1.622654|1.700730|14.189489|4.407749|4.087644|7.465583|4.774696|3.820863|3.752209|4.603051|6.777014|7.082223|16.449133|17.577092|7.166829|3.122220|2.228510|0.044900|0.041628|0.040294|0.047527|0.043698|0.078409|0.046684|0.041413|0.044953|0.085516|0.088691|0.086896|0.223386|0.500000| |1.657634|1.814331|2.011258|2.317756|3.474773|2.343673|2.764030|0.053237|1.889290|3.016139|3.327379|2.818778|2.614990|2.229457|2.940595|1.973830|1.759568|1.617933|1.669925|13.787995|4.551756|4.004367|6.869102|4.710160|3.784982|3.727202|4.584474|6.758858|6.982871|16.434213|17.568939|7.168395|3.118287|2.473597|0.047721|0.044037|0.043087|0.052323|0.047562|0.075717|0.047599|0.041447|0.043835|0.091298|0.087842|0.086380|0.226951|0.298674|0.500000| |1.568834|1.712246|1.916874|2.180683|3.341268|2.330914|2.754401|0.053922|1.847343|2.965642|3.431239|2.977796|2.887073|2.420618|3.095423|2.168313|1.907445|1.767648|1.854706|15.553231|4.644776|4.207313|7.918503|4.411883|3.421188|3.183409|3.628397|4.934241|5.901539|17.026959|17.660021|5.619615|2.571429|2.241341|0.044850|0.042214|0.040662|0.048603|0.045279|0.086707|0.050808|0.044937|0.048840|0.088679|0.082189|0.075052|0.146396|0.299833|0.299773|0.500000| |1.761232|1.803112|1.890113|2.152291|2.964816|1.927804|2.351721|0.044564|1.698954|2.742947|2.557343|2.020694|1.827142|1.642427|2.263397|1.468926|1.349650|1.246341|1.262678|10.075782|3.211343|2.549293|4.118665|3.181590|3.625480|4.912474|5.891924|4.434209|3.418704|5.064396|2.782733|16.999105|17.652956|2.500063|0.053189|0.045937|0.046617|0.052876|0.045802|0.050736|0.037255|0.032508|0.033329|0.069119|0.089123|0.145402|0.122753|0.080965|0.081005|0.066791|0.500000| |1.886388|1.911753|2.037406|2.346784|3.287221|2.131568|2.570095|0.048617|1.837169|2.944723|2.845442|2.272671|2.041717|1.816757|2.497705|1.611552|1.468327|1.349908|1.371264|11.049758|3.660148|2.931624|4.685638|3.734309|4.581204|6.741152|7.048006|4.772745|3.792714|5.400250|2.832597|16.438745|17.572566|2.701924|0.057634|0.049568|0.049301|0.055302|0.048143|0.056712|0.040402|0.035029|0.036076|0.078520|0.113153|0.223188|0.120871|0.082568|0.079411|0.067987|0.299920|0.500000| |2.104317|2.157614|2.273938|2.651593|3.608680|2.278513|2.746776|0.051276|1.996112|3.177898|2.961441|2.322803|2.045531|1.836313|2.568990|1.616096|1.481493|1.351648|1.359071|10.892240|3.766742|2.916351|4.544236|3.727467|4.579351|6.742538|7.037000|4.765532|3.785071|5.399696|2.825162|16.437119|17.570022|3.213812|0.064641|0.054228|0.055137|0.063796|0.053820|0.055888|0.041157|0.035162|0.035587|0.083608|0.113023|0.223256|0.120835|0.079312|0.082066|0.067830|0.299937|0.298775|0.500000| |4.018534|5.045063|5.972988|8.949062|9.634794|4.892757|5.634089|0.094998|4.318602|6.182106|5.317802|3.709455|2.942826|2.749360|4.232707|2.280625|2.110272|1.826290|1.761467|14.092978|5.895030|3.662742|5.333770|3.934778|4.255504|3.946554|3.485509|3.306180|3.471683|5.479657|2.656140|5.423227|2.928308|17.547438|0.118980|0.097016|0.097485|0.161183|0.116150|0.073765|0.061086|0.047290|0.044705|0.154749|0.120985|0.106202|0.081376|0.067091|0.076852|0.068191|0.072124|0.076079|0.092203|0.500000| |4.390501|4.879185|5.854382|8.968933|9.998348|4.990137|5.665155|0.095512|4.289642|6.128424|5.438793|3.821543|3.009057|2.793370|4.293110|2.307378|2.120623|1.836307|1.778897|14.317769|6.164147|3.812045|5.487521|4.161197|5.025515|4.632332|3.727909|3.329605|3.461494|5.254637|2.513862|5.731469|3.218723|17.566158|0.142684|0.107103|0.102981|0.144072|0.107932|0.075375|0.061058|0.047414|0.045155|0.163155|0.156854|0.132807|0.079955|0.065152|0.070947|0.064012|0.077253|0.086374|0.102995|0.302893|0.500000| |5.790883|7.063174|7.050903|8.782139|7.772131|4.305172|5.436488|0.091816|4.592804|6.730064|4.595392|3.094162|2.542219|2.455857|3.821670|2.084576|1.969174|1.716103|1.641247|12.881459|4.651317|2.933622|4.423647|3.101151|3.478868|3.347402|2.918068|2.684137|2.747239|4.362214|2.164825|4.723413|2.681766|17.658570|0.183861|0.127344|0.136863|0.249185|0.144365|0.063823|0.057605|0.044914|0.041818|0.115359|0.103277|0.095830|0.067121|0.056060|0.062018|0.056067|0.066890|0.071053|0.085505|0.300552|0.301053|0.500000|
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