Version2.1 2020-08-22T23:14:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Aug-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c(sc1C(=O)N)NC(=O)C[NH+](C)Cc2cn(nc2C)C)C(=O)OC C17080388 RHF 6-31G(d) (6D,7F) Cc1c(c(sc1C(=O)N)NC(=O)C[NH+](C)Cc2cn(nc2C)C)C(=O)OC C01[X(C17H24N5O4S1)] 147 C1 457 COC(=O)c1c(NC(=O)C[NH+](Cc2cn(nc2C)C)C)sc(c1C)C(=O)N COC(=O)c1c(NC(=O)C[NH+](Cc2cn(nc2C)C)C)sc(c1C)C(=O)N COC(=O)c1c(C)c(sc1NC(=O)C[NH+](C)Cc2cn(C)nc2C)C(N)=O InChIKey=XGFZGDWRLCOSGP-UHFFFAOYSA-O InChI=1S/C17H23N5O4S/c1-9-13(17(25)26-5)16(27-14(9)15(18)24)19-12(23)8-21(3)6-11-7-22(4)20-10(11)2/h7H,6,8H2,1-5H3,(H2,18,24)(H,19,23)/p+1 InChI=1/C17H23N5O4S/c1-9-13(17(25)26-5)16(27-14(9)15(18)24)19-12(23)8-21(3)6-11-7-22(4)20-10(11)2/h7H,6,8H2,1-5H3,(H2,18,24)(H,19,23)/p+1/fC17H24N5O4S/h19,21H,18H2/q+1 Cc1c(c(sc1C(=O)N)NC(=O)C[NH+](C)Cc2cn(nc2C)C)C(=O)OC C01[X(C17H24N5O4S1)] 147 C01 457 COC(=O)c1c(NC(=O)C[NH+](Cc2cn(nc2C)C)C)sc(c1C)C(=O)N COC(=O)[C]1[C](SC(=[C]1C)C(=O)N)NC(=O)C[NH](C[C]1[CH][N]([N][C]1C)C)C COC(=O)[C]1[C](NC(=O)C[NH](C)C[C]2[CH]N(C)[N][C]2C)SC(=C1C)C(N)=O InChIKey=RQQJZOFHFKXUGJ-UHFFFAOYSA-N InChI=1S/C17H24N5O4S/c1-9-13(17(25)26-5)16(27-14(9)15(18)24)19-12(23)8-21(3)6-11-7-22(4)20-10(11)2/h7,21H,6,8H2,1-5H3,(H2,18,24)(H,19,23) InChI=1/C17H24N5O4S/c1-9-13(17(25)26-5)16(27-14(9)15(18)24)19-12(23)8-21(3)6-11-7-22(4)20-10(11)2/h7,21H,6,8H2,1-5H3,(H2,18,24)(H,19,23)/f/h19H,18H2 2614.3915923470 -1626.7620063 1-A 18219.3191 104 353 457 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.08086 -20.70740 -20.69643 -20.65365 -20.60345 -15.84708 -15.76154 -15.74674 -15.69104 -15.65595 -11.51989 -11.49199 -11.45767 -11.44677 -11.44069 -11.43666 -11.43076 -11.39961 -11.37595 -11.36932 -11.36917 -11.35549 -11.35159 -11.34987 -11.34883 -11.33335 -11.28925 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|5.936033|7.235190|12.858170|7.710766|33.976527|5.087207|3.700430|6.027729|4.240061|8.956546|4.506405|6.662563|3.820384|4.066210|0.080703|2.802918|2.552188|2.165403|1.933287|2.382679|2.425644|2.011756|2.081514|1.556108|36.858105| |4.315637|5.123106|8.055981|6.730787|29.935656|4.075657|3.103258|5.053979|3.705355|9.833937|4.943063|6.913394|4.468771|4.544014|0.087591|3.092252|2.859234|2.363311|2.100917|2.550864|2.575998|2.152046|2.198525|1.654826|15.789471|73.516695| |6.768069|6.549053|8.124121|5.293449|27.615791|4.508045|3.502307|5.973482|3.956833|6.190146|3.448759|5.341045|3.036737|3.379407|0.067334|2.364376|2.180098|1.888406|1.710967|2.129324|2.162557|1.769525|1.827562|1.407655|14.621773|15.388271|73.516695| |4.666472|4.395346|5.184717|3.962104|21.683387|3.370759|2.779513|4.820513|3.251269|5.065266|2.970209|4.598476|2.763524|3.110375|0.061099|2.185981|2.057214|1.784041|1.633493|2.028305|2.042506|1.660387|1.696129|1.349172|8.137847|12.860671|23.740010|36.858105| |17.596141|8.899482|6.473869|4.570652|29.260430|5.911118|4.965589|9.449673|5.018989|4.879092|2.913253|4.854732|2.479045|2.919110|0.059781|2.100167|1.871867|1.677420|1.535600|1.947115|1.990472|1.606107|1.670608|1.301400|5.922570|7.732573|12.953505|5.117607|0.500000| |17.707017|8.913885|5.454648|4.256919|31.023062|7.187415|7.112443|14.714331|6.605841|4.460241|2.760812|4.775416|2.316869|2.780958|0.058111|1.978401|1.792088|1.627440|1.483992|1.903626|1.968958|1.586374|1.677242|1.273385|4.475321|6.207437|8.725077|3.729562|0.302266|0.500000| |17.603040|8.896889|6.551909|4.598603|29.246251|5.878677|4.894358|8.672210|5.168201|4.905046|2.925275|4.868160|2.492886|2.908557|0.059995|2.030564|1.889428|1.686841|1.529453|1.944782|2.006179|1.628554|1.719886|1.294362|6.018846|7.819502|13.263928|5.194752|0.303126|0.299903|0.500000| |4.045608|4.975622|4.115425|4.451312|48.313513|7.309481|9.272378|10.935315|26.054027|4.818308|3.355540|6.597601|2.659101|3.353351|0.074800|2.318014|2.125005|1.981742|1.762646|2.310280|2.479942|2.021038|2.250128|1.522994|3.142560|4.944249|5.121724|2.376171|0.094744|0.120234|0.101847|0.500000| |3.817945|4.245985|3.402164|3.478622|33.878192|5.759497|9.519948|13.927302|25.991332|3.873444|2.694655|5.195053|2.217686|2.839678|0.062343|2.018018|1.824757|1.724248|1.564014|2.062670|2.191817|1.753440|1.914173|1.380495|2.714351|4.263597|4.599308|2.170539|0.091937|0.121477|0.094121|0.313486|0.500000| |3.703727|4.801584|7.468082|9.495205|37.627435|4.306450|3.227671|5.052631|4.002196|25.787516|9.326572|10.750762|7.488785|6.558863|0.125338|4.235304|3.789564|2.995397|2.569710|3.068722|3.124805|2.686724|2.756267|1.941472|7.793625|18.517256|9.078065|4.291253|0.099758|0.087563|0.100393|0.085411|0.070817|0.500000| |2.540486|3.054991|3.891154|4.743144|26.266746|2.964010|2.439207|3.899653|3.175331|9.794600|8.704023|10.695040|17.630948|12.292738|0.184263|7.433352|6.413913|4.402840|3.669360|4.084027|4.019349|3.556763|3.382331|2.491552|3.973456|8.636467|5.617237|2.935840|0.069696|0.063370|0.068726|0.067772|0.057848|0.216935|0.500000| |2.484388|2.993855|3.746619|4.632336|26.575739|2.953807|2.445543|3.850117|3.261937|9.242040|8.908828|11.521101|17.607063|12.325632|0.211365|5.658771|7.491356|4.839417|3.731776|4.244511|4.381110|4.075615|4.142019|2.533173|3.719606|7.804602|5.317731|2.758959|0.066242|0.062476|0.068540|0.071520|0.059309|0.189721|0.301352|0.500000| |1.934589|2.264350|2.569647|3.074303|21.014431|2.360090|2.093663|3.377602|2.859729|5.039563|4.779676|8.888206|5.634636|12.340037|0.225692|17.692312|7.018680|7.128536|6.412946|6.876515|6.401948|5.470508|4.408775|3.935166|2.435650|4.691059|3.726940|1.948146|0.052969|0.050574|0.051337|0.060695|0.053397|0.095770|0.147198|0.126764|0.500000| |2.325575|2.805330|3.272822|4.084985|27.120644|2.924634|2.510002|4.006710|3.357646|6.959091|6.861243|12.316767|7.193243|12.325951|0.226826|17.664933|5.548457|4.772055|4.145900|4.747272|4.660600|4.006479|3.673791|2.888669|3.035722|5.849103|4.509278|2.302292|0.063907|0.060032|0.060782|0.070755|0.061548|0.127383|0.193127|0.143430|0.300002|0.500000| |2.058581|2.403735|2.821848|3.327638|21.104265|2.421122|2.098825|3.411453|2.789811|5.731565|5.200134|8.421128|6.973170|12.325422|0.181830|17.635336|6.902898|5.532275|5.062129|5.285012|4.842594|4.117715|3.509198|3.188334|2.780534|5.565141|4.198910|2.224661|0.057098|0.052903|0.054871|0.058770|0.051837|0.115030|0.219769|0.147910|0.298902|0.298109|0.500000| |1.871238|2.153832|2.519549|2.919266|18.471162|2.154696|1.882802|3.049900|2.541024|5.017559|4.524294|7.291112|6.888609|12.347845|0.180713|7.035552|17.617807|8.888071|6.922468|6.484729|5.959039|5.481422|4.425625|3.634661|2.531422|5.128059|3.866542|2.086156|0.051058|0.048190|0.051175|0.054574|0.047480|0.103242|0.186909|0.187924|0.175073|0.143304|0.210976|0.500000| |1.958164|2.278940|2.659051|3.142666|20.195266|2.309160|2.012941|3.213363|2.759517|5.394899|5.053486|8.395287|7.357677|12.424474|0.220260|5.606507|17.618149|8.936573|5.705104|6.131929|6.424202|6.670868|6.134105|3.380012|2.610902|5.207857|3.961891|2.103412|0.052451|0.050569|0.053936|0.060419|0.051300|0.107373|0.164453|0.242771|0.143244|0.126600|0.143826|0.301640|0.500000| |1.524525|1.717247|1.920296|2.171858|14.630201|1.749075|1.585407|2.605330|2.169865|3.453492|2.987815|5.271728|3.673519|6.563616|0.119455|5.080562|6.320439|8.540841|17.784354|12.362235|8.072926|5.837429|4.038571|6.794075|1.897162|3.687097|2.998811|1.624996|0.041835|0.040049|0.041376|0.046124|0.041294|0.069373|0.100416|0.096946|0.165606|0.110753|0.146255|0.188920|0.136648|0.500000| |1.785739|2.061170|2.283609|2.677123|18.878299|2.166045|1.960430|3.110292|2.796829|4.183404|3.777316|7.232350|4.181916|6.808341|0.159976|3.810991|5.906028|6.461876|4.632028|6.211926|8.129366|8.865706|17.541824|3.472798|2.154162|4.072549|3.357449|1.759261|0.047091|0.047231|0.049114|0.062380|0.052641|0.079571|0.096359|0.126072|0.108526|0.094886|0.093024|0.125879|0.195721|0.104092|0.500000| |1.903731|2.235068|2.453368|2.958758|21.876159|2.413387|2.192179|3.441004|3.172476|4.570731|4.314126|9.142087|4.424653|7.693923|0.208840|4.476236|5.566662|6.275114|4.580262|6.242715|8.289760|8.827979|17.523730|3.499147|2.244164|4.176722|3.471515|1.787529|0.050137|0.050637|0.051489|0.070902|0.059357|0.083633|0.100109|0.121937|0.131827|0.115126|0.102256|0.117605|0.158813|0.102719|0.300969|0.500000| |1.633164|1.868121|2.018666|2.342297|17.182961|1.993039|1.849660|2.953879|2.677238|3.535292|3.128697|6.218453|3.297293|5.459138|0.129426|3.406473|4.423850|5.481251|4.443215|6.769376|10.226069|8.981269|17.624341|3.893026|1.884517|3.501746|2.978976|1.559482|0.043208|0.043752|0.044534|0.059307|0.051046|0.066804|0.078901|0.093566|0.102598|0.086716|0.082630|0.099810|0.128006|0.098793|0.301552|0.302344|0.500000| |1.263348|1.400459|1.514283|1.684865|11.856678|1.447800|1.353015|2.235620|1.891888|2.548584|2.141961|3.945183|2.398143|3.948871|0.080426|2.883298|3.433802|4.599661|6.000126|12.477351|9.607794|4.951386|3.768572|17.636536|1.474052|2.781723|2.382464|1.288742|0.034382|0.033767|0.034415|0.040350|0.036613|0.050472|0.063423|0.065774|0.091777|0.070595|0.077279|0.091235|0.087863|0.150289|0.094279|0.090855|0.106456|0.500000| |1.311681|1.461544|1.573374|1.763376|12.586272|1.524559|1.429813|2.361315|2.004429|2.654456|2.249651|4.220838|2.471045|4.155933|0.085874|3.191026|3.408487|4.581291|5.971069|12.476993|9.613454|4.935575|3.755955|17.636366|1.514985|2.841111|2.441874|1.310537|0.035764|0.035155|0.035430|0.042563|0.038795|0.051990|0.065320|0.065879|0.106342|0.078920|0.083768|0.089310|0.084477|0.149159|0.089933|0.095246|0.105338|0.299952|0.500000| |1.303379|1.446889|1.574845|1.752854|12.202621|1.488246|1.382345|2.291057|1.913978|2.674619|2.249542|4.095674|2.556894|4.270298|0.084305|3.300010|3.668612|4.836564|7.247463|12.525367|7.894451|4.558980|3.391763|17.637706|1.541500|2.927456|2.484623|1.347502|0.035731|0.034698|0.035350|0.040534|0.036927|0.053257|0.069146|0.068508|0.107686|0.079370|0.090860|0.101509|0.089332|0.212640|0.085196|0.085443|0.090982|0.299624|0.299576|0.500000| |4.041796|3.940584|4.727666|3.788218|20.700369|3.122268|2.588648|4.427048|3.095475|5.017290|2.975377|4.571734|2.827610|3.156540|0.061803|2.178072|2.117742|1.823912|1.662608|2.060451|2.078226|1.695802|1.737200|1.366648|7.190911|12.813057|16.411520|17.654172|0.116342|0.092216|0.127787|0.063783|0.057478|0.119943|0.083075|0.080358|0.053932|0.062831|0.061660|0.059786|0.060895|0.045878|0.050538|0.050542|0.044291|0.036398|0.036699|0.037877|0.500000| 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