Version2.1 2020-12-29T04:07:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 22-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1c(ccc2c1nc(s2)N3CC[NH+](CC3)CCNC(=O)c4cc(ccc4Cl)[N+](=O)[O-])Cl C38786205 RHF 6-31G(d) (6D,7F) COc1c(ccc2c1nc(s2)N3CC[NH+](CC3)CCNC(=O)c4cc(ccc4Cl)[N+](=O)[O-])Cl C01[X(C21H22Cl2N5O4S1)] 159 C1 551 COc1c(Cl)ccc2c1nc(s2)N1CC[NH+](CC1)CCNC(=O)c1cc(ccc1Cl)[N+](=O)[O-] COc1c(Cl)ccc2c1nc(s2)N1CC[NH+](CC1)CCNC(=O)c1cc(ccc1Cl)[N+](=O)[O-] COc1c(Cl)ccc2sc(nc12)N3CC[NH+](CCNC(=O)c4cc(ccc4Cl)[N+]([O-])=O)CC3 InChIKey=WTEMZGVKESTNDB-UHFFFAOYSA-O InChI=1S/C21H21Cl2N5O4S/c1-32-19-16(23)4-5-17-18(19)25-21(33-17)27-10-8-26(9-11-27)7-6-24-20(29)14-12-13(28(30)31)2-3-15(14)22/h2-5,12H,6-11H2,1H3,(H,24,29)/p+1 InChI=1/C21H21Cl2N5O4S/c1-32-19-16(23)4-5-17-18(19)25-21(33-17)27-10-8-26(9-11-27)7-6-24-20(29)14-12-13(28(30)31)2-3-15(14)22/h2-5,12H,6-11H2,1H3,(H,24,29)/p+1/fC21H22Cl2N5O4S/h24,26H/q+1 COc1c(ccc2c1nc(s2)N3CC[NH+](CC3)CCNC(=O)c4cc(ccc4Cl)[N+](=O)[O-])Cl C01[X(C21H22Cl2N5O4S1)] 159 C01 551 COc1c(Cl)ccc2c1nc(s2)N1CC[NH+](CC1)CCNC(=O)c1cc(ccc1Cl)[N+](=O)[O-] CO[C]1[C]([CH][CH][C]2[C]1N=C(S2)N1CC[NH](CC1)CCNC(=O)[C]1[CH][C]([CH][CH][C]1Cl)[N]([O])[O])Cl CO[C]1[C](Cl)[CH][CH][C]2SC(=N[C]12)N3CC[NH](CCNC(=O)[C]4[CH][C]([CH][CH][C]4Cl)N([O])[O])CC3 InChIKey=AZLOGJPKUVWXKC-UHFFFAOYSA-N InChI=1S/C21H22Cl2N5O4S/c1-32-19-16(23)4-5-17-18(19)25-21(33-17)27-10-8-26(9-11-27)7-6-24-20(29)14-12-13(28(30)31)2-3-15(14)22/h2-5,12,26H,6-11H2,1H3,(H,24,29) InChI=1/C21H22Cl2N5O4S/c1-32-19-16(23)4-5-17-18(19)25-21(33-17)27-10-8-26(9-11-27)7-6-24-20(29)14-12-13(28(30)31)2-3-15(14)22/h2-5,12,26H,6-11H2,1H3,(H,24,29)/f/h24H 3718.0661802735 -2695.8931725 1-A 31338.0432 132 419 551 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2290.05 2319.94 2335.95 2342.33 2348.20 2352.95 2357.80 2360.54 2368.10 2376.31 2377.98 2381.10 2381.86 2388.51 2395.11 2463.00 2525.34 2537.15 2551.21 2577.33 2584.89 2706.83 2743.44 4577.08 4593.78 4642.14 4681.61 4705.76 4713.27 4722.53 4745.10 4768.82 4773.19 4796.96 4804.58 4806.01 4813.44 4821.40 4881.79 4909.75 4916.17 4938.60 4950.53 5006.94 5566.25 0.460996 0.489500 0.490444 0.395812 -2695.432177 -2695.403673 -2695.402728 -2695.497361 3.174006D-04 MUNgauss RevisionA2.0 retrievium 29-Dec-2020 DUDE COc1c(ccc2c1nc(s2)N3CC[NH+](CC3)CCNC(=O)c4cc(ccc4Cl)[N+](=O)[O-])Cl C38786205 RHF 6-31G(d) (6D,10F) C1 510.076957 |X|Y|Z| 52.602043 40.880496 164.011486 70.653065 25 6 7 16 20 4 1 |36.858105| |13.475032|73.516695| |8.131104|25.181058|36.858105| |5.873130|14.193358|13.771711|36.858105| |4.247898|9.245965|7.851177|13.658598|36.858105| |3.820330|8.118777|6.738407|7.903474|13.828886|36.858105| |4.302486|9.296846|7.891088|6.966171|8.058046|13.749548|36.858105| 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|2.502009|4.438190|2.511604|2.160776|2.093078|2.314904|2.772063|2.939237|5.015817|4.251661|23.820046|8.151087|7.095799|9.265481|25.430313|0.500000| |2.861902|5.278735|2.934547|2.449278|2.323820|2.555041|3.134692|3.468434|6.273878|5.196276|26.362484|10.702434|6.636555|7.752621|17.297594|0.257669|36.858105| |3.618515|6.684098|3.743978|2.985644|2.787261|3.093436|3.988358|4.650077|9.549666|7.930059|33.383731|17.875417|7.879556|6.628196|10.448572|0.197668|12.545669|36.858105| |2.101294|3.817074|2.155372|1.892652|1.847298|2.029099|2.369725|2.470563|4.050998|3.375583|20.110553|6.087513|4.976223|7.666474|17.286938|0.261352|7.618703|4.966536|36.858105| |2.003924|3.569181|1.977782|1.743313|1.684065|1.817054|2.091505|2.210453|3.575706|2.857230|17.074406|4.882326|3.825204|4.985956|10.211714|0.208302|5.889491|4.188568|12.432355|36.858105| 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|1.346247|2.356663|1.342085|1.245842|1.243690|1.337465|1.460103|1.464986|2.189558|1.739945|11.725335|2.659947|2.218165|2.489900|3.502818|0.076343|2.167513|1.985916|2.829052|3.008515|5.130226|3.832522|5.745031|4.701421|7.142277|8.403035|5.426815|4.101421|3.920671|23.298644|21.714660|73.516695| |1.277600|2.211963|1.254018|1.170456|1.165092|1.241433|1.343506|1.352920|2.002232|1.567317|10.585890|2.349309|1.922576|2.076401|2.932033|0.064568|1.876721|1.764581|2.281870|2.454006|4.083018|3.193746|4.955509|4.093605|5.444560|8.409891|7.081496|4.678222|3.910908|23.309593|21.813878|15.982364|73.516695| |5.320942|11.385501|7.055713|10.981484|7.060169|4.774291|4.262710|4.781330|5.023178|3.087487|21.840542|3.477152|2.221842|1.931473|2.556156|0.051563|2.083173|2.455358|1.652930|1.550673|1.992833|1.522613|2.987246|1.399317|1.300515|1.213891|1.204470|1.280906|1.386001|12.011584|1.542435|2.014444|1.911127|448.794386| |17.653434|16.895868|5.916971|4.642086|3.514847|3.187927|3.537091|4.675298|6.288254|3.557527|20.914406|4.254856|2.607382|2.282674|3.228713|0.066679|2.769788|3.397692|2.046358|1.980963|2.523069|1.952101|3.911119|1.762134|1.582619|1.458768|1.463826|1.601583|1.773684|16.181947|1.807482|2.335587|2.223285|36.817220|0.500000| |17.595009|16.405868|7.219931|6.137324|4.431399|3.822290|4.066015|5.237067|6.254228|3.597773|22.566910|4.117456|2.588994|2.210615|3.025540|0.062760|2.504317|3.088206|1.910465|1.826807|2.363494|1.846382|3.702570|1.687999|1.530854|1.421547|1.427676|1.551579|1.700522|15.271355|1.771449|2.287922|2.187606|48.735684|0.299767|0.500000| |17.583444|16.426228|7.160342|5.098765|3.980984|3.800747|4.488908|6.297724|8.830665|4.718875|26.423872|5.392883|3.250810|2.708452|3.773436|0.079024|3.211517|4.227088|2.306356|2.197143|2.818203|2.224145|4.574823|1.990493|1.774515|1.624013|1.625400|1.785302|1.996268|18.216906|1.998893|2.581505|2.445918|34.641624|0.299230|0.298560|0.500000| |3.604818|7.499947|5.629274|8.935243|17.756995|8.943072|5.692668|4.966359|4.967771|3.327265|27.333310|3.648364|2.407483|2.053999|2.604250|0.052155|2.057112|2.409926|1.678343|1.539878|1.991214|1.522677|2.985296|1.402941|1.321718|1.234273|1.213100|1.274066|1.372774|11.614232|1.583103|2.081946|1.959523|54.439123|0.085603|0.107017|0.093224|0.500000| |3.156711|6.457117|4.883848|5.626849|8.925550|17.744851|8.845948|5.595723|5.759529|4.288887|43.887798|4.543701|3.075467|2.532987|3.062387|0.060748|2.363599|2.786348|1.941830|1.733769|2.241376|1.717145|3.391067|1.569207|1.487773|1.378160|1.338163|1.395346|1.511458|12.567355|1.772533|2.349454|2.178574|31.646450|0.075193|0.088419|0.087970|0.214733|0.500000| |2.884223|5.166447|3.111159|2.667212|2.660862|3.096594|3.885032|3.912392|6.718504|6.561888|37.610736|12.291143|17.474528|8.847437|9.306183|0.206028|5.746692|6.988183|4.586238|3.759478|4.932285|4.097045|9.394209|3.359956|3.007717|2.565491|2.404532|2.570677|3.024615|24.617958|3.114604|4.142120|3.636686|17.521267|0.073046|0.073374|0.093153|0.065013|0.081411|0.500000| |2.679978|5.038126|3.153209|2.764026|2.862188|3.485497|4.420703|4.091052|6.673970|7.220423|51.156293|12.408630|17.639693|9.029716|7.640229|0.144442|4.974920|5.681755|4.152072|3.252456|4.137544|3.211019|6.722412|2.714611|2.546717|2.213631|2.053612|2.136613|2.435462|19.425597|2.783132|3.773405|3.275294|17.805874|0.067514|0.068740|0.083277|0.069828|0.094115|0.302331|0.500000| |2.190099|4.001278|2.365182|2.097614|2.113586|2.415716|2.863259|2.828421|4.584849|4.181369|26.727998|7.701562|8.849258|17.627241|12.384586|0.224817|5.638867|4.967468|7.134014|4.861067|6.245485|4.691587|9.533358|3.702684|3.530997|2.882532|2.545511|2.605655|3.059430|22.971594|3.588205|5.004628|4.065753|14.274008|0.057305|0.056179|0.067524|0.053037|0.065407|0.216674|0.213921|0.500000| |2.324073|4.389667|2.601617|2.280280|2.288380|2.630173|3.176935|3.159975|5.227725|4.889104|30.159673|9.551922|8.827609|17.616927|12.392977|0.180785|7.034881|5.810414|7.060826|4.543185|5.229140|3.695245|7.375111|2.948817|2.788077|2.343773|2.116862|2.183470|2.531495|19.830490|2.955491|4.102723|3.416099|15.350002|0.060909|0.058768|0.070660|0.056920|0.070532|0.173287|0.217685|0.299666|0.500000| |2.792909|5.044535|2.726162|2.287377|2.143856|2.307928|2.769940|3.104683|5.450599|4.228896|22.257433|7.709168|4.963118|5.633567|12.334113|0.224070|17.644166|8.860839|7.067803|6.588819|6.527170|4.583121|9.610463|3.390201|2.893211|2.411034|2.271599|2.489500|3.037989|26.555682|2.886964|3.842189|3.359620|15.975616|0.076858|0.067766|0.086705|0.053149|0.059264|0.129022|0.109191|0.126769|0.143681|0.500000| |2.706167|5.137928|2.877361|2.424601|2.314948|2.549782|3.106628|3.390734|5.968970|4.954090|26.151356|9.617352|5.846678|7.064098|12.400958|0.181031|17.620860|8.844524|7.015162|5.200684|5.323181|3.664819|7.406178|2.847701|2.564256|2.167354|2.013657|2.141932|2.525622|21.064302|2.674631|3.625842|3.123596|16.571431|0.072944|0.066020|0.082211|0.057082|0.065824|0.133476|0.131428|0.143985|0.211992|0.299898|0.500000| |4.134459|7.866256|4.226564|3.258138|2.947661|3.194555|4.117659|5.123258|10.908883|7.534159|31.766800|12.515733|5.706120|4.969712|7.615807|0.144425|8.962938|17.677676|4.126369|3.635610|4.213727|3.178877|6.764456|2.587829|2.276470|1.980149|1.904603|2.075035|2.429192|21.497983|2.418166|3.196573|2.874567|21.537643|0.109242|0.094636|0.132221|0.070268|0.078374|0.142871|0.127550|0.109230|0.130635|0.212477|0.216053|0.500000| |3.765621|6.568873|3.624513|2.906004|2.695840|2.953438|3.737380|4.372061|8.577627|6.665254|30.256214|12.291825|6.993167|5.749110|9.308887|0.206725|8.832797|17.487442|4.578154|4.129054|5.025549|4.065459|9.490323|3.215658|2.729396|2.336562|2.255847|2.506419|3.021348|27.273611|2.785805|3.644499|3.284103|19.430450|0.098185|0.089670|0.127284|0.065090|0.073976|0.205075|0.142400|0.129442|0.133035|0.215535|0.173219|0.302795|0.500000| |1.943804|3.529985|2.018093|1.796226|1.775631|1.962403|2.268317|2.314499|3.714258|3.132135|19.499462|5.498566|4.791054|7.575317|12.354031|0.212273|5.632030|4.174904|17.638057|8.858907|9.881419|5.830818|10.093509|4.261509|4.109065|3.186757|2.727929|2.770954|3.316768|24.276848|3.947231|5.637553|4.368301|12.600534|0.052271|0.049653|0.059043|0.045072|0.052789|0.124002|0.116132|0.233046|0.194710|0.142190|0.149032|0.097351|0.109021|0.500000| |2.067273|3.813594|2.149297|1.890223|1.843268|2.019279|2.351070|2.453328|3.999333|3.305368|19.792393|5.858709|4.509745|6.616622|12.408799|0.183735|7.397135|4.730913|17.620729|8.825165|7.634203|4.525984|8.202370|3.398165|3.163942|2.576165|2.298496|2.383826|2.827644|22.070474|3.202555|4.467867|3.649781|13.282606|0.056171|0.052053|0.062236|0.046566|0.053659|0.111006|0.107898|0.162251|0.197172|0.189574|0.224911|0.114313|0.115518|0.301859|0.500000| |1.839548|3.295643|1.822971|1.621562|1.569224|1.683977|1.916262|2.015681|3.205844|2.536613|15.472772|4.216224|3.249307|4.149323|7.613846|0.148127|4.792942|3.529576|8.998429|17.627882|12.687465|5.779580|8.899967|4.290752|3.931430|3.102968|2.737589|2.853049|3.456946|26.270250|3.759143|5.202135|4.216583|11.684881|0.050808|0.046783|0.055312|0.040098|0.044817|0.087461|0.079179|0.113366|0.110973|0.147778|0.126755|0.088269|0.095018|0.205027|0.228189|0.500000| |2.163703|3.825503|2.087171|1.820630|1.736674|1.858214|2.148574|2.315918|3.791247|2.961752|17.220654|5.036876|3.752935|4.591740|9.652102|0.204083|6.554459|4.607402|8.771176|17.583046|12.404035|6.960591|12.092619|4.649749|3.844138|3.043748|2.795700|3.065849|3.895843|32.286041|3.552056|4.741596|4.034453|13.042264|0.059966|0.054276|0.066182|0.043953|0.048782|0.103313|0.087404|0.118686|0.115960|0.236041|0.153097|0.112921|0.128407|0.174112|0.201372|0.304177|0.500000| |1.722995|3.022358|1.680191|1.509616|1.469062|1.574413|1.773372|1.847778|2.893403|2.285613|14.266653|3.705478|2.979854|3.612670|6.133412|0.136551|3.678949|3.019615|5.810448|9.066976|26.032761|9.450597|10.921567|7.544806|6.870546|4.785475|3.983459|4.110585|5.221351|34.503020|5.377869|7.311978|5.728726|10.935459|0.047372|0.044439|0.052207|0.037753|0.042163|0.085045|0.073521|0.106163|0.091267|0.109806|0.092571|0.074641|0.086318|0.161900|0.131327|0.237946|0.193546|0.500000| |1.589695|2.780625|1.576720|1.438761|1.424591|1.540812|1.716205|1.742971|2.671880|2.145038|13.992524|3.397728|2.884704|3.381759|5.013530|0.113436|2.929707|2.595365|4.185542|4.660961|9.332163|7.098385|9.291256|8.878126|17.780660|8.986224|5.654038|4.957056|5.637191|31.379751|9.884153|14.454429|8.907209|10.385968|0.043065|0.041683|0.048217|0.036842|0.041857|0.085008|0.073938|0.108021|0.083971|0.081637|0.074468|0.063650|0.075050|0.132884|0.096576|0.119145|0.108984|0.205385|0.500000| |1.392093|2.372973|1.332681|1.236472|1.218597|1.289286|1.400510|1.429001|2.124593|1.642073|10.896133|2.452533|1.979679|2.089688|3.025881|0.068399|1.969673|1.880144|2.289371|2.530573|4.262344|3.554179|5.567663|4.932297|5.640921|8.939656|17.780433|8.893507|5.643225|31.751310|9.736104|8.808320|14.103850|9.150766|0.038010|0.037250|0.041939|0.031928|0.035044|0.059671|0.051824|0.062621|0.052886|0.055976|0.050272|0.047943|0.055966|0.066209|0.056708|0.066381|0.067227|0.091684|0.124675|0.500000| |1.604399|2.686376|1.489134|1.366598|1.328644|1.395798|1.528340|1.588114|2.384605|1.815515|11.740795|2.710090|2.144835|2.215844|3.310622|0.076864|2.205376|2.138051|2.427081|2.750684|4.597547|4.083525|6.632684|5.633233|4.955526|5.678285|8.922861|17.765826|8.953012|54.822498|5.655178|6.049518|7.146249|10.132950|0.044077|0.042755|0.048849|0.034608|0.037491|0.065757|0.054952|0.064657|0.055296|0.063974|0.055067|0.054638|0.065480|0.067590|0.059707|0.070254|0.076354|0.095278|0.107658|0.213884|0.500000| 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