Version2.1 2021-01-19T03:33:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 08-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccccc1c2nnc(n2N)SCC(=O)NCc3ccc(o3)c4ccc(cc4)Cl C21259990 RHF 6-31G(d) (6D,7F) COc1ccccc1c2nnc(n2N)SCC(=O)NCc3ccc(o3)c4ccc(cc4)Cl C01[X(C22H20Cl1N5O3S1)] 150 C1 528 COc1ccccc1c1nnc(n1N)SCC(=O)NCc1ccc(o1)c1ccc(cc1)Cl COc1ccccc1c1nnc(n1N)SCC(=O)NCc1ccc(o1)c1ccc(cc1)Cl COc1ccccc1c2nnc(SCC(=O)NCc3oc(cc3)c4ccc(Cl)cc4)n2N InChIKey=OTVTZIANVWRWJU-UHFFFAOYSA-N InChI=1S/C22H20ClN5O3S/c1-30-19-5-3-2-4-17(19)21-26-27-22(28(21)24)32-13-20(29)25-12-16-10-11-18(31-16)14-6-8-15(23)9-7-14/h2-11H,12-13,24H2,1H3,(H,25,29) InChI=1/C22H20ClN5O3S/c1-30-19-5-3-2-4-17(19)21-26-27-22(28(21)24)32-13-20(29)25-12-16-10-11-18(31-16)14-6-8-15(23)9-7-14/h2-11H,12-13,24H2,1H3,(H,25,29)/f/h25H COc1ccccc1c2nnc(n2N)SCC(=O)NCc3ccc(o3)c4ccc(cc4)Cl C01[X(C22H20Cl1N5O3S1)] 150 C01 528 COc1ccccc1c1nnc(n1N)SCC(=O)NCc1ccc(o1)c1ccc(cc1)Cl CO[C]1[CH][CH][CH][CH][C]1C1=[N][N][C](N1N)SCC(=O)NCC1=[CH][CH]=C(O1)[C]1[CH][CH][C]([CH][CH]1)Cl CO[C]1[CH][CH][CH][CH][C]1C2=N[N][C](SCC(=O)NCc3oc(cc3)[C]4[CH][CH][C](Cl)[CH][CH]4)N2N InChIKey=OTVTZIANVWRWJU-UHFFFAOYSA-N InChI=1S/C22H20ClN5O3S/c1-30-19-5-3-2-4-17(19)21-26-27-22(28(21)24)32-13-20(29)25-12-16-10-11-18(31-16)14-6-8-15(23)9-7-14/h2-11H,12-13,24H2,1H3,(H,25,29) InChI=1/C22H20ClN5O3S/c1-30-19-5-3-2-4-17(19)21-26-27-22(28(21)24)32-13-20(29)25-12-16-10-11-18(31-16)14-6-8-15(23)9-7-14/h2-11H,12-13,24H2,1H3,(H,25,29)/f/h25H 3119.8449476276 -2198.5084624 1-A 32442.0511 122 406 528 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.82584 -91.95590 -20.63234 -20.61379 -20.53355 -15.65256 -15.61011 -15.59196 -15.56746 -15.56260 -11.35836 -11.32173 -11.31652 -11.30280 -11.30094 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.09603 0.11121 0.13011 0.14142 0.18477 0.19446 0.19825 0.20071 0.20863 0.21835 0.22635 0.23227 0.24163 0.24826 0.25152 0.25729 0.26096 0.27413 0.28144 0.28436 0.29074 0.29434 0.29585 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10.36827
-5.0177 0.3241 2.1964 5.4869 |XX|YY|ZZ|XY|XZ|YZ| -146.5471 -213.7676 -179.8021 -22.4284 -11.9095 13.5105
|XX|YY|ZZ|XY|XZ|YZ| 33.4918 -33.7287 0.2368 -22.4284 -11.9095 13.5105
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MUNgauss RevisionA2.0 retrievium 19-Jan-2021 DUDE COc1ccccc1c2nnc(n2N)SCC(=O)NCc3ccc(o3)c4ccc(cc4)Cl C21259990 RHF 6-31G(d) (6D,10F) C1 469.097539 |X|Y|Z| 164.667819 63.194571 36.509999
72.426935 27 6 7 8 16 21 4 1 1
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|1.695752|3.292151|1.766106|1.566726|1.493494|1.573907|1.776698|1.908809|2.239823|3.280074|3.961703|2.961269|3.357975|3.139138|26.169085|5.039210|7.778141|12.165854|17.874712|36.858105| |1.663443|3.180982|1.689341|1.504784|1.425912|1.487280|1.664953|1.798412|2.087534|3.041482|3.606604|2.688096|3.104320|2.919709|23.160010|4.220091|5.812171|9.693499|10.524839|12.753795|36.858105| |1.638877|3.095446|1.627776|1.455792|1.371087|1.415742|1.572676|1.707731|1.960352|2.806064|3.273216|2.484642|2.931399|2.811538|21.477122|3.624268|4.774917|8.773951|7.335233|7.316628|14.222151|36.858105| |1.579737|2.950966|1.551295|1.395803|1.314837|1.351848|1.491856|1.616096|1.836340|2.638252|3.025971|2.258534|2.699418|2.576808|18.710174|3.111484|3.769945|6.661913|5.752960|5.142616|8.582808|13.260071|36.858105| |1.572618|2.952974|1.565310|1.408132|1.333696|1.379907|1.526976|1.644551|1.874764|2.738607|3.147694|2.293863|2.717547|2.549203|18.536828|3.204404|3.782580|6.304174|6.118987|5.323700|8.712646|8.552148|14.153018|36.858105| |1.620527|3.085422|1.646659|1.472736|1.400572|1.462490|1.632531|1.753681|2.024707|2.991019|3.506217|2.538330|2.946317|2.733680|20.798148|3.810179|4.699415|7.452213|8.486870|7.871152|14.101503|8.644406|8.647680|14.101391|73.516695| |1.501002|2.799038|1.491650|1.351552|1.285161|1.328276|1.460615|1.562713|1.762416|2.588357|2.920065|2.090783|2.508050|2.340211|16.274888|2.765920|3.079307|5.080361|4.871539|3.952797|5.355516|5.169640|7.373506|12.985855|14.082867|36.858105| |1.463675|2.743316|1.477932|1.342701|1.286657|1.338875|1.472823|1.561049|1.758231|2.614881|2.936077|2.061056|2.468189|2.278072|15.687820|2.706023|2.935764|4.726429|4.744116|3.731813|4.604672|4.106861|5.031564|7.662987|12.094040|13.692305|36.858105| |1.385755|2.578761|1.395564|1.278210|1.229436|1.276398|1.393145|1.467283|1.632172|2.423815|2.669357|1.861940|2.262684|2.090945|13.860462|2.328493|2.454600|3.991610|3.840036|2.946140|3.451525|3.194263|3.821921|5.067516|8.096533|7.891517|13.765778|36.858105| |1.345936|2.478975|1.335055|1.228513|1.177714|1.213426|1.315728|1.389276|1.531991|2.250985|2.453608|1.727365|2.124774|1.980829|12.840426|2.100285|2.205559|3.656009|3.351918|2.573746|3.036310|2.950735|3.622327|4.487999|6.761619|6.858226|7.976377|13.792200|36.858105| |1.373664|2.517477|1.343934|1.234318|1.175694|1.204565|1.305819|1.389088|1.532996|2.231418|2.440819|1.742118|2.147186|2.018578|13.132439|2.123539|2.259039|3.803411|3.387042|2.635214|3.213368|3.267852|4.242551|5.070148|7.030447|7.889402|6.878967|7.926321|13.765202|36.858105| |1.449641|2.670380|1.417362|1.292392|1.225761|1.257050|1.371217|1.468304|1.636557|2.378835|2.640882|1.902531|2.321008|2.185743|14.657740|2.399022|2.617726|4.422661|3.961154|3.153584|4.079904|4.263511|6.119845|7.664865|9.203410|13.671747|7.959164|6.884114|7.980942|13.795695|36.858105| |1.248401|2.284396|1.237626|1.149640|1.107525|1.138517|1.223713|1.282421|1.395922|2.044265|2.190030|1.536358|1.915717|1.790421|11.228175|1.799913|1.856545|3.096055|2.771924|2.097679|2.381126|2.324022|2.729814|3.181592|5.043938|4.214037|4.769746|7.035659|10.929931|7.034490|4.773043|448.794386| |17.587816|16.452291|7.196943|6.764863|4.660315|3.839430|3.920502|4.923461|4.199970|4.860216|4.214458|3.205769|5.229939|5.207213|18.960932|2.308511|2.002532|3.474703|2.463983|1.617035|1.593685|1.566173|1.523317|1.527073|2.788313|1.472165|1.443567|1.377073|1.340473|1.362337|1.426852|10.050711|0.500000| |17.574073|16.405119|6.838699|6.649625|4.511517|3.662185|3.700199|4.619029|3.944698|4.389092|3.928006|3.135734|5.283972|5.833510|19.193099|2.250723|1.979600|3.503738|2.406637|1.589599|1.555793|1.538939|1.479957|1.466302|2.682833|1.397875|1.361783|1.291023|1.256408|1.283545|1.353154|9.385348|0.298717|0.500000| |17.651659|16.970672|5.875761|4.899333|3.622854|3.189378|3.423229|4.426571|4.221087|4.818802|4.442732|3.577597|5.849621|6.210060|21.988038|2.568193|2.238594|3.949216|2.697809|1.769458|1.751911|1.740441|1.680985|1.662623|3.026488|1.581461|1.528910|1.442763|1.406869|1.446255|1.533197|10.423803|0.299691|0.300113|0.500000| |7.441702|12.619117|8.895661|17.763630|8.941371|5.650223|4.964825|5.621652|4.090561|4.579425|3.855517|2.926850|4.924646|5.050201|17.212555|2.089046|1.821363|3.168371|2.252312|1.482870|1.435472|1.399670|1.347773|1.353419|2.497701|1.301592|1.287530|1.229231|1.188644|1.198812|1.252940|8.956946|0.215751|0.229887|0.145649|0.500000| |3.919007|7.471579|5.655957|8.950792|17.717353|8.924095|5.662925|4.945395|3.575016|4.234448|3.510900|2.564372|4.145137|4.074223|15.086570|1.895162|1.659160|2.858017|2.087095|1.377417|1.320003|1.273670|1.225883|1.242197|2.309211|1.201483|1.203393|1.155143|1.110437|1.108190|1.150871|8.429373|0.114256|0.112330|0.089158|0.217099|0.500000| |3.136577|6.501543|4.938296|5.632636|8.907039|17.734335|8.910565|5.625349|4.139375|5.124582|4.095110|2.873125|4.543817|4.203685|16.392418|2.103544|1.812100|3.069882|2.294476|1.495786|1.410702|1.339896|1.281267|1.311442|2.473057|1.266817|1.283040|1.227687|1.165893|1.152816|1.198676|8.821722|0.088748|0.085095|0.075189|0.124226|0.214281|0.500000| |3.341823|7.595059|5.659303|4.963269|5.664219|8.904527|17.742583|8.987823|7.243384|9.182368|6.499371|4.325325|6.903321|5.675331|22.398080|2.857470|2.345285|3.886688|2.926768|1.850322|1.715898|1.604734|1.517003|1.562429|2.996109|1.493874|1.516969|1.432303|1.343107|1.325747|1.392568|10.012778|0.091139|0.086216|0.082534|0.107762|0.124229|0.214310|0.500000| |5.937673|15.290536|6.540990|4.681795|3.755111|3.666447|4.389989|6.156084|6.878815|6.672350|6.429365|6.203080|13.323279|25.946907|35.857150|3.532893|2.940322|5.239947|3.363383|2.137395|2.024981|1.972031|1.829658|1.804945|3.396532|1.669171|1.619320|1.495726|1.427819|1.459839|1.574275|10.408621|0.127763|0.151124|0.163381|0.118542|0.088108|0.085511|0.108558|0.500000| |4.185582|10.043980|5.497209|4.243802|3.720345|3.864021|4.750443|6.060358|6.805081|6.685084|6.492665|6.284862|13.244716|25.909197|36.485607|3.581356|2.980669|5.303157|3.412054|2.159221|1.992873|1.914726|1.754436|1.738363|3.319510|1.601531|1.567263|1.444406|1.367523|1.388317|1.496600|9.977371|0.097886|0.112425|0.110560|0.103837|0.087411|0.091820|0.122699|0.323390|0.500000| |2.350714|4.893497|2.679247|2.260718|2.153008|2.355223|2.841676|3.118676|4.088738|6.471861|9.630364|6.806403|6.310123|5.201096|56.316824|17.619720|8.872614|10.885072|9.769679|4.672693|3.791915|3.205786|2.794143|2.932635|6.254158|2.587654|2.599755|2.261187|2.020818|2.011244|2.239445|14.047583|0.061553|0.059811|0.066640|0.057253|0.053366|0.061001|0.085007|0.091989|0.097398|0.500000| |2.555419|5.235124|2.754234|2.300102|2.138144|2.281585|2.723678|3.096805|4.062974|6.403475|9.465393|6.746407|6.280239|5.174317|56.351935|17.602558|8.891016|11.028693|9.551041|4.694293|4.240965|3.655858|3.259817|3.433328|7.165689|3.010429|2.953390|2.538697|2.284926|2.306385|2.605175|15.617107|0.067092|0.063745|0.074385|0.058959|0.053021|0.058353|0.078751|0.095582|0.092452|0.303744|0.500000| |1.908296|3.780033|2.045943|1.787684|1.708226|1.827215|2.106079|2.267583|2.747497|4.219702|5.359873|3.774175|4.052255|3.591133|31.686896|7.607675|9.384588|10.879939|26.054427|9.043271|6.611234|4.682892|3.972796|4.479209|11.179460|3.729847|3.788966|3.059801|2.613950|2.587812|2.987690|17.319992|0.050831|0.048946|0.054908|0.046369|0.043298|0.048057|0.061798|0.067189|0.067914|0.209149|0.208824|0.500000| |1.675935|3.249972|1.739662|1.546404|1.472128|1.546372|1.739978|1.871243|2.183308|3.139399|3.761497|2.887768|3.318514|3.167477|26.291398|4.704046|7.422061|13.842842|12.612851|17.672397|9.028038|6.855895|4.635003|4.437837|10.247959|3.376277|3.142896|2.561576|2.292683|2.372112|2.811114|15.272291|0.044108|0.043940|0.048607|0.040755|0.037769|0.040810|0.050157|0.059708|0.060846|0.120319|0.116772|0.180363|0.500000| |1.579374|3.061913|1.661015|1.485341|1.428559|1.512350|1.699203|1.801678|2.092799|3.083488|3.664990|2.685173|3.083411|2.872924|22.723665|4.282041|5.830856|9.099775|12.570818|17.578438|8.986767|5.741680|4.485791|4.887134|12.815758|3.834854|3.796769|3.010935|2.581685|2.586317|3.036150|16.990349|0.042081|0.041252|0.045440|0.039013|0.036730|0.040209|0.049470|0.054407|0.055513|0.117245|0.111923|0.222127|0.301990|0.500000| |1.641626|3.094387|1.620653|1.450714|1.362585|1.401716|1.553565|1.691419|1.934303|2.729860|3.170974|2.455406|2.926105|2.855370|21.670863|3.490295|4.635645|9.248969|6.599554|6.330134|8.846410|17.802406|8.449406|5.833138|10.464522|4.050533|3.340372|2.714506|2.555190|2.825279|3.550714|16.640694|0.043297|0.043065|0.048543|0.038851|0.035192|0.036803|0.043866|0.055624|0.054110|0.085264|0.095180|0.114009|0.189872|0.138743|0.500000| |1.531561|2.831695|1.483346|1.341910|1.261406|1.288691|1.412637|1.530806|1.721706|2.451416|2.772778|2.079018|2.524396|2.433084|17.027011|2.729956|3.207692|5.783708|4.704954|4.037248|5.853158|8.478071|17.806938|8.800504|10.458852|6.343674|4.380541|3.542305|3.538797|4.344659|6.255519|21.763765|0.041081|0.039985|0.045433|0.036199|0.032786|0.033929|0.039681|0.048403|0.046074|0.068356|0.079412|0.090897|0.105436|0.100192|0.193865|0.500000| |1.484020|2.806733|1.520744|1.377482|1.325103|1.388560|1.535648|1.621702|1.839276|2.759085|3.128512|2.179055|2.581794|2.366196|16.616546|2.946928|3.216522|5.063116|5.415095|4.249813|5.035544|4.168934|4.724621|7.067031|13.767622|8.913405|17.757791|8.958401|5.673486|4.958282|5.654632|31.635551|0.040571|0.038344|0.042858|0.036501|0.034340|0.037022|0.044247|0.046355|0.045325|0.079832|0.088825|0.123865|0.096313|0.124449|0.093955|0.110397|0.500000| |1.348817|2.516125|1.372218|1.261092|1.220228|1.272061|1.386261|1.448984|1.606012|2.397854|2.622620|1.811538|2.206895|2.030674|13.306677|2.235383|2.323123|3.754678|3.636369|2.747964|3.090610|2.815337|3.225839|4.121325|7.032649|5.624977|8.910530|17.747651|8.932903|5.645311|4.960146|53.765118|0.037359|0.034931|0.038774|0.033612|0.031888|0.034129|0.039760|0.040286|0.039141|0.061253|0.067430|0.081451|0.066595|0.079349|0.067553|0.082959|0.215706|0.500000| |1.329483|2.418080|1.288731|1.189251|1.131564|1.153669|1.243846|1.322949|1.448838|2.093855|2.269988|1.627941|2.026595|1.917373|12.219735|1.938236|2.048158|3.487770|3.016386|2.334709|2.799753|2.905465|3.694555|4.123352|5.868039|5.623068|4.957550|5.646055|8.922629|17.748558|8.918294|53.770552|0.036698|0.034599|0.038938|0.032226|0.029722|0.030678|0.034933|0.038719|0.036679|0.050964|0.058200|0.063458|0.059375|0.063390|0.071571|0.109117|0.107656|0.124277|0.500000| |1.459126|2.673613|1.409852|1.285788|1.214028|1.238729|1.348630|1.450839|1.613481|2.322093|2.574957|1.879165|2.305505|2.192256|14.629094|2.348333|2.582315|4.456117|3.820075|3.060819|3.997371|4.469088|6.724443|7.053481|8.403166|8.884263|5.648917|4.959249|5.677924|8.987155|17.734296|31.677137|0.039751|0.037923|0.043104|0.034759|0.031686|0.032734|0.037864|0.044020|0.041620|0.060237|0.070345|0.078312|0.077500|0.080288|0.105574|0.218823|0.124064|0.107671|0.216503|0.500000|
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