Version2.0 2020-07-30T17:44:23Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 20-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)c(cc(n2)c3cccs3)C(=O)NC4CC[NH+](CC4)CC(=O)N C14482480 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)c(cc(n2)c3cccs3)C(=O)NC4CC[NH+](CC4)CC(=O)N C01[X(C21H23N4O2S1)] 147 C1 470 NC(=O)C[NH+]1CCC(CC1)NC(=O)c1cc(nc2c1cccc2)c1cccs1 NC(=O)C[NH+]1CCC(CC1)NC(=O)c1cc(nc2c1cccc2)c1cccs1 NC(=O)C[NH+]1CCC(CC1)NC(=O)c2cc(nc3ccccc23)c4sccc4 InChIKey=SKCOMRYKYXGBHB-UHFFFAOYSA-O InChI=1S/C21H22N4O2S/c22-20(26)13-25-9-7-14(8-10-25)23-21(27)16-12-18(19-6-3-11-28-19)24-17-5-2-1-4-15(16)17/h1-6,11-12,14H,7-10,13H2,(H2,22,26)(H,23,27)/p+1 InChI=1/C21H22N4O2S/c22-20(26)13-25-9-7-14(8-10-25)23-21(27)16-12-18(19-6-3-11-28-19)24-17-5-2-1-4-15(16)17/h1-6,11-12,14H,7-10,13H2,(H2,22,26)(H,23,27)/p+1/fC21H23N4O2S/h23,25H,22H2/q+1 c1ccc2c(c1)c(cc(n2)c3cccs3)C(=O)NC4CC[NH+](CC4)CC(=O)N C01[X(C21H23N4O2S1)] 147 C01 470 NC(=O)C[NH+]1CCC(CC1)NC(=O)c1cc(nc2c1cccc2)c1cccs1 O=[C]([NH2])C[NH]1CCC(CC1)NC(=O)[C]1[CH][C]([N][C]2[C]1[CH]=[CH][CH]=[CH]2)C1=[CH][CH]=CS1 NC(=O)C[NH]1CCC(CC1)NC(=O)[C]2[CH][C]([N][C]3C=CC=C[C]23)c4sccc4 InChIKey=UXDLNOJXTWCGHV-UHFFFAOYSA-N InChI=1S/C21H23N4O2S/c22-20(26)13-25-9-7-14(8-10-25)23-21(27)16-12-18(19-6-3-11-28-19)24-17-5-2-1-4-15(16)17/h1-6,11-12,14,25H,7-10,13H2,(H2,22,26)(H,23,27) InChI=1/C21H23N4O2S/c22-20(26)13-25-9-7-14(8-10-25)23-21(27)16-12-18(19-6-3-11-28-19)24-17-5-2-1-4-15(16)17/h1-6,11-12,14,25H,7-10,13H2,(H2,22,26)(H,23,27)/f/h23H,22H2 2596.2151642431 -1573.5051753 1-A 17745.5375 104 366 470 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.03347 -20.69391 -20.63275 -15.85274 -15.74077 -15.69882 -15.63352 -11.52317 -11.46450 -11.45722 -11.45133 -11.44070 -11.40729 -11.38816 -11.36834 -11.36580 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|2.578149|2.282675|2.341037|2.763595|3.339725|3.150651|4.237792|3.927964|3.040738|3.644493|2.708087|2.272558|2.104150|2.281230|20.393936|6.037260|10.736365|10.531414|12.433219|7.617338|6.523094|10.422389|0.199555|12.529574|36.858105| |1.792788|1.626783|1.638179|1.825143|2.068453|2.036877|2.359781|2.265879|1.944579|2.428332|1.825906|1.618373|1.552667|1.673517|13.888331|2.844102|5.108357|4.534686|4.383925|4.968471|7.635921|17.458719|0.265386|7.667693|4.988903|36.858105| |1.635966|1.504018|1.526852|1.698825|1.895479|1.844195|2.161595|2.123237|1.844324|2.291024|1.763413|1.571896|1.527429|1.659931|13.652877|2.538369|4.533082|3.971948|3.610391|3.933344|5.112310|10.657509|0.227465|6.009768|4.316022|12.444885|36.858105| |1.657773|1.534308|1.573698|1.766216|1.961644|1.877397|2.268748|2.270693|1.965082|2.409862|1.897854|1.682015|1.644731|1.808866|14.994501|2.645554|4.644246|4.186018|3.724513|4.037769|4.862832|10.007074|0.261337|5.906915|4.600492|8.097893|15.866123|73.516695| |1.490120|1.375342|1.389413|1.528051|1.689636|1.658379|1.892789|1.856663|1.638786|2.057416|1.574077|1.419846|1.385106|1.495414|12.092221|2.184302|3.940607|3.325484|2.928039|3.125363|3.914916|7.104278|0.144886|4.470035|3.395510|7.833561|14.316046|15.054188|53.358707| |17.725998|8.829316|5.653542|4.931487|5.624374|9.025102|4.115015|3.292081|3.172009|4.973959|2.561157|2.357829|2.006408|1.920157|15.453122|3.784949|7.059212|4.220556|2.744643|2.385521|2.111296|2.671100|0.052056|2.142130|2.425278|1.746751|1.587997|2.835964|1.982375|0.500000| |8.827494|17.725135|9.017289|5.625247|4.920413|5.645307|3.598042|3.162910|3.376034|5.788801|2.783837|2.691149|2.241494|2.064276|16.027112|3.037619|5.312312|3.522841|2.250495|2.020724|1.784763|2.279420|0.045346|1.793908|2.030993|1.500327|1.392069|2.515856|1.745370|0.214005|0.500000| |5.612602|8.944666|17.748490|8.900681|5.603327|4.924885|4.191628|4.041351|4.952601|10.153888|4.012020|4.019765|3.107771|2.728973|20.964497|3.219586|5.300444|3.778944|2.322987|2.099818|1.816081|2.333392|0.047279|1.824414|2.110403|1.518568|1.427095|2.621055|1.775795|0.123777|0.214600|0.500000| |9.024129|5.627845|4.927571|5.589784|8.816769|17.785039|6.858315|4.622324|3.923972|5.663948|3.014047|2.612118|2.215950|2.187385|18.586527|7.046746|14.052903|6.782273|4.184120|3.335211|2.821965|3.536186|0.068169|2.932809|3.512861|2.222358|1.983499|3.558731|2.420212|0.217551|0.124229|0.107139|0.500000| |3.288576|3.155916|3.659732|5.029634|5.622448|4.112487|9.001323|17.750943|8.794254|7.793166|6.960290|4.661433|3.921661|4.323758|49.637153|7.159452|9.177844|9.716388|4.821328|4.069894|3.131191|4.118181|0.087642|3.285531|4.429764|2.452246|2.321713|4.493812|2.729336|0.078697|0.074656|0.091924|0.109117|0.500000| |2.871187|3.281961|4.282935|4.846149|3.754615|3.003825|3.695547|4.514369|6.770824|9.769565|8.952782|17.777619|8.584881|5.733471|37.745281|2.893132|4.544596|3.677623|2.247700|2.094968|1.798542|2.360285|0.049449|1.813114|2.117756|1.528227|1.477237|2.786415|1.826500|0.068809|0.082540|0.132858|0.073207|0.111825|0.500000| |2.077225|2.262952|2.697316|2.975492|2.588439|2.184149|2.692270|3.252713|4.055714|5.126228|5.715579|8.602349|17.754509|8.920582|37.749375|2.289703|3.652127|3.055053|1.942693|1.865671|1.635395|2.179358|0.046398|1.645642|1.881556|1.429705|1.410534|2.688500|1.754114|0.051680|0.058537|0.080132|0.055671|0.089312|0.201220|0.500000| |1.925894|2.009709|2.324682|2.662495|2.477292|2.091079|2.747925|3.416939|3.845649|4.419552|5.400723|5.688191|8.761122|17.790597|55.450288|2.436315|3.841966|3.390709|2.176748|2.122694|1.854591|2.507745|0.054606|1.873850|2.153719|1.631887|1.635726|3.183252|2.013626|0.048302|0.051382|0.065763|0.054771|0.102448|0.122494|0.203602|0.500000| |3.306920|2.979861|3.206053|4.087160|5.078181|4.240825|7.498864|7.138373|4.853502|5.484081|4.003133|3.146455|2.777784|2.989714|28.723660|9.346444|10.912325|26.067042|8.984059|7.512559|4.718322|5.564638|0.114512|4.265199|5.992017|3.108800|2.760899|5.222149|3.159945|0.081738|0.071149|0.078855|0.122492|0.221993|0.080340|0.066928|0.075147|0.500000| |3.120455|2.640311|2.624195|3.068088|3.901820|3.926075|4.740286|3.944130|3.073041|3.841155|2.621329|2.221360|2.009855|2.116222|18.572403|7.363584|13.599396|12.604744|17.557967|8.893083|6.883054|7.847868|0.136687|6.922524|8.921100|4.207496|3.374299|5.951704|3.828822|0.082512|0.064676|0.064229|0.129849|0.113069|0.058797|0.050221|0.054796|0.187014|0.500000| |2.638240|2.351652|2.397803|2.780137|3.290254|3.151351|3.926985|3.626615|2.948685|3.636139|2.621586|2.236449|2.060796|2.197877|19.171266|4.896851|7.618962|9.549412|8.798829|17.568287|8.977390|7.598623|0.143863|4.888108|5.517862|4.133687|3.320214|5.951505|3.734655|0.069171|0.058423|0.060206|0.095489|0.106793|0.058561|0.051533|0.057451|0.203104|0.214500|0.500000| |2.376312|2.168583|2.264801|2.666650|3.083137|2.829458|3.847865|3.826619|3.063235|3.626512|2.819265|2.368014|2.224892|2.448784|21.939227|4.721860|7.211144|9.684801|8.816552|17.512344|8.871474|9.323834|0.206387|5.684472|6.828174|4.612688|3.924192|7.545073|4.209782|0.061614|0.053933|0.057619|0.083740|0.121755|0.060590|0.055120|0.064688|0.213113|0.173744|0.302707|0.500000| |2.242222|1.982106|1.971840|2.212866|2.592209|2.603951|2.962743|2.714151|2.275651|2.868190|2.060910|1.804105|1.688490|1.793759|15.143698|3.743954|6.644925|6.266032|6.782489|8.779132|17.604622|12.410198|0.180600|6.977145|5.735200|7.008576|4.571192|7.367899|5.041696|0.060747|0.050201|0.049879|0.081089|0.079553|0.047694|0.042888|0.047636|0.117112|0.202123|0.214845|0.173147|0.500000| |2.005017|1.820186|1.845524|2.077613|2.365054|2.300601|2.728795|2.621650|2.228403|2.766915|2.074597|1.819875|1.731579|1.866690|15.715495|3.275700|5.530406|5.645499|5.497447|8.804521|17.626587|12.378968|0.222032|5.596443|4.902758|7.154294|5.025887|8.458295|5.341897|0.053693|0.046280|0.047335|0.069247|0.078718|0.047601|0.043980|0.050125|0.113761|0.140316|0.212984|0.215797|0.301031|0.500000| |2.281531|2.002046|1.990497|2.247582|2.664581|2.679858|3.087137|2.804340|2.318690|2.906502|2.091239|1.822096|1.702744|1.812621|15.399415|4.067337|7.925122|6.271164|6.819541|5.759223|7.003801|12.390721|0.182134|17.600370|8.784814|7.023414|5.177841|8.422624|5.664458|0.061800|0.050528|0.050164|0.084726|0.082967|0.048097|0.043162|0.048096|0.108054|0.204648|0.129206|0.132460|0.210664|0.143573|0.500000| |2.046137|1.840941|1.865732|2.118907|2.448748|2.380542|2.881893|2.748992|2.288651|2.815601|2.120108|1.845805|1.753013|1.897659|16.150145|3.629566|6.779985|5.619140|5.493528|4.892571|5.606049|12.368762|0.227062|17.648364|8.798477|7.235088|6.798260|12.219855|6.881114|0.054765|0.046592|0.047613|0.072804|0.084072|0.048143|0.044375|0.050910|0.100302|0.140933|0.107751|0.127809|0.143509|0.126702|0.300081|0.500000| |2.416162|2.188502|2.286753|2.720384|3.197712|2.918896|4.123248|4.086568|3.164734|3.695919|2.895148|2.406306|2.256357|2.497409|22.745356|5.422668|8.987606|9.612650|8.818840|6.844176|5.714157|9.360767|0.210657|8.859040|17.529020|4.635471|4.331983|8.825026|4.590127|0.062540|0.054191|0.057906|0.087527|0.135287|0.061331|0.055670|0.065882|0.167072|0.174184|0.139704|0.201022|0.132427|0.128547|0.172938|0.214471|0.500000| |2.738886|2.401322|2.449255|2.893780|3.546465|3.377809|4.472645|4.028244|3.113653|3.767281|2.732476|2.296545|2.107307|2.261369|20.123576|6.508875|12.957418|9.514073|8.845893|5.535494|4.894023|7.596941|0.145663|8.969223|17.613763|4.142409|3.717728|6.950724|4.168998|0.071571|0.059128|0.060934|0.105881|0.123057|0.059838|0.052390|0.058951|0.147123|0.216575|0.123580|0.139889|0.128617|0.107897|0.213848|0.211958|0.302627|0.500000| |1.806929|1.627138|1.622545|1.794561|2.043815|2.045569|2.301137|2.174523|1.872213|2.362658|1.743840|1.552186|1.481380|1.582746|13.064470|2.788722|5.148478|4.314852|4.157710|4.412831|6.401904|12.300672|0.185168|7.426563|4.716358|17.629421|8.693922|10.739201|9.633320|0.049333|0.041794|0.041662|0.062617|0.064456|0.040987|0.038000|0.042720|0.080791|0.116911|0.105162|0.109902|0.188158|0.158792|0.222890|0.197106|0.116316|0.114197|0.500000| |1.722333|1.569889|1.579541|1.749381|1.967310|1.940977|2.222062|2.141037|1.857136|2.330460|1.751391|1.561602|1.502384|1.615727|13.296018|2.630945|4.661995|4.205038|3.953678|4.767400|7.523213|12.323611|0.210237|5.635047|4.163939|17.603624|8.888004|11.460580|9.220183|0.046716|0.040374|0.040812|0.058487|0.063961|0.041044|0.038556|0.043866|0.081971|0.106229|0.115455|0.123847|0.194217|0.232471|0.149594|0.143941|0.109304|0.097201|0.301072|0.500000| 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