Version2.0 2020-07-29T11:57:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1nnc(s1)NC(=O)CSc2[nH]c(=O)c(c(n2)N)NC(=O)c3cccs3 C02712473 RHF 6-31G(d) (6D,7F) CCc1nnc(s1)NC(=O)CSc2[nH]c(=O)c(c(n2)N)NC(=O)c3cccs3 C01[X(C15H15N7O3S3)] 123 C1 462 CCc1nnc(s1)NC(=O)CSc1nc(N)c(c(=O)[nH]1)NC(=O)c1cccs1 CCc1nnc(s1)NC(=O)CSc1nc(N)c(c(=O)[nH]1)NC(=O)c1cccs1 CCc1sc(NC(=O)CSC2=NC(=C(NC(=O)c3sccc3)C(=O)N2)N)nn1 InChIKey=ZYJRPWSNZGDXKX-UHFFFAOYSA-N InChI=1S/C15H15N7O3S3/c1-2-9-21-22-15(28-9)17-8(23)6-27-14-19-11(16)10(13(25)20-14)18-12(24)7-4-3-5-26-7/h3-5H,2,6H2,1H3,(H,18,24)(H,17,22,23)(H3,16,19,20,25) InChI=1/C15H15N7O3S3/c1-2-9-21-22-15(28-9)17-8(23)6-27-14-19-11(16)10(13(25)20-14)18-12(24)7-4-3-5-26-7/h3-5H,2,6H2,1H3,(H,18,24)(H,17,22,23)(H3,16,19,20,25)/f/h17-18,20H,16H2 CCc1nnc(s1)NC(=O)CSc2[nH]c(=O)c(c(n2)N)NC(=O)c3cccs3 C01[X(C15H15N7O3S3)] 123 C01 462 CCc1nnc(s1)NC(=O)CSc1nc(N)c(c(=O)[nH]1)NC(=O)c1cccs1 CCC1=NN=[C](S1)NC(=O)CS[C]1[N][C]([C]([C](=O)N1)NC(=O)C1=[CH][CH]=[CH]S1)[NH2] CCc1sc(NC(=O)CS[C]2[N][C](N)[C](NC(=O)c3sccc3)C(=O)N2)nn1 InChIKey=ZYJRPWSNZGDXKX-UHFFFAOYSA-N InChI=1S/C15H15N7O3S3/c1-2-9-21-22-15(28-9)17-8(23)6-27-14-19-11(16)10(13(25)20-14)18-12(24)7-4-3-5-26-7/h3-5H,2,6H2,1H3,(H,18,24)(H,17,22,23)(H3,16,19,20,25) InChI=1/C15H15N7O3S3/c1-2-9-21-22-15(28-9)17-8(23)6-27-14-19-11(16)10(13(25)20-14)18-12(24)7-4-3-5-26-7/h3-5H,2,6H2,1H3,(H,18,24)(H,17,22,23)(H3,16,19,20,25)/f/h17-18,20H,16H2 2804.6547384614 -2375.0421771 1-A 28837.1233 113 349 462 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.99819 -91.99365 -91.98374 -20.58099 -20.53624 -20.53331 -15.64659 -15.64332 -15.60428 -15.60215 -15.59811 -15.58340 -15.57679 -11.40554 -11.39279 -11.37046 -11.36840 -11.36510 -11.34666 -11.31314 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CCc1nnc(s1)NC(=O)CSc2[nH]c(=O)c(c(n2)N)NC(=O)c3cccs3 C02712473 RHF 6-31G(d) (6D,10F) C1 437.039853 |X|Y|Z| 38.037191 18.643341 164.446707 48.856136 22 6 7 16 13 6 3 |36.858105| |12.429778|36.858105| |7.518147|12.683097|36.858105| |5.507707|7.795153|14.997052|53.358707| |4.193674|5.230187|8.635036|18.993667|53.358707| |4.120571|4.947049|8.062036|11.817871|20.397356|36.858105| |5.475847|6.662428|10.893082|10.211536|10.205057|10.999147|388.023441| |3.222057|3.651753|5.092827|7.416304|11.288122|13.765099|48.809100|53.358707| |2.910035|3.184920|4.136263|5.585937|7.247972|7.781191|42.219185|19.027900|36.858105| |3.078588|3.318212|4.197645|5.297805|6.337787|6.731053|46.989250|11.535045|15.960161|73.516695| |2.376714|2.557833|3.159092|4.394225|5.534207|5.087640|28.724520|10.774302|12.569324|14.152203|36.858105| |2.119826|2.228295|2.626893|3.525060|4.142603|3.690419|23.779929|6.527547|7.019577|11.843948|10.523814|388.023441| |1.805517|1.891588|2.190212|3.007285|3.503650|2.950724|18.664604|5.055652|4.652192|7.483738|6.997977|76.778219|36.858105| |1.644348|1.706189|1.935585|2.631617|2.991034|2.484462|16.286215|4.064843|3.629378|6.177662|4.778355|51.601345|14.143926|53.358707| |1.652148|1.704830|1.919541|2.577081|2.895854|2.421215|16.291493|3.893462|3.514829|6.232396|4.375062|50.055021|9.274923|25.963498|0.500000| |1.477676|1.529729|1.716943|2.352227|2.649011|2.150007|14.078512|3.444420|2.935348|4.964453|3.718714|34.163876|7.922059|18.619061|0.259971|36.858105| |1.380552|1.420589|1.575537|2.145233|2.382840|1.922870|12.829383|3.014401|2.541165|4.393685|3.073458|27.856052|5.466922|11.523208|0.217637|15.824121|73.516695| |1.452182|1.511277|1.703969|2.369177|2.689486|2.150651|13.754227|3.466281|2.867648|4.700810|3.693622|30.314266|7.035237|10.945779|0.161945|13.289678|14.390815|36.858105| |1.569655|1.645897|1.883074|2.649271|3.065742|2.453438|15.227805|4.063651|3.342021|5.270381|4.552213|34.341055|8.355160|9.696579|0.144086|7.872028|9.540132|13.939102|36.858105| |1.763366|1.858861|2.163327|3.034415|3.580442|2.944251|17.969631|5.094938|4.394536|6.708331|6.749099|50.718522|14.941102|11.230025|0.165038|6.793129|8.457696|7.938076|13.818777|53.358707| |1.526853|1.606128|1.837012|2.624322|3.043450|2.378191|14.519429|3.897444|3.057730|4.755397|4.008599|27.340038|5.505043|6.449197|0.105450|5.161068|7.142486|7.925588|14.080797|11.326190|53.358707| |1.314983|1.363236|1.519713|2.116674|2.372868|1.868069|12.053759|2.941399|2.372287|3.930913|2.916122|23.047172|4.624230|7.131929|0.119753|7.961618|12.345309|13.460686|7.690355|6.951092|8.769396|53.358707| |1.246171|1.298289|1.441927|2.019318|2.255097|1.754314|11.289827|2.735191|2.163361|3.574358|2.610325|19.840002|3.750933|5.475256|0.095433|5.360399|8.749016|7.738447|6.010954|5.762936|8.113289|19.196874|36.858105| |1.273923|1.337858|1.492093|2.103117|2.360648|1.827410|11.633433|2.859622|2.238940|3.657534|2.712226|19.969629|3.728558|5.162336|0.089740|4.688593|7.358753|6.686898|6.132333|5.953691|9.117414|11.515931|15.770195|73.516695| |1.138375|1.179958|1.297444|1.812440|2.000693|1.545256|10.062738|2.368555|1.856328|3.104883|2.176425|16.502081|2.952062|4.351924|0.079285|4.093337|7.279250|5.059615|4.142032|4.365488|5.691595|10.742532|12.821597|14.474172|36.858105| |1.075329|1.117451|1.222862|1.711316|1.878632|1.440094|9.399509|2.186281|1.694959|2.840639|1.956222|14.594064|2.524410|3.648520|0.067631|3.262718|5.806161|3.866896|3.379008|3.721432|4.775604|7.076304|7.631314|11.901824|14.109235|36.858105| |1.001697|1.035807|1.125679|1.570792|1.710918|1.307642|8.610533|1.965345|1.518845|2.566458|1.726291|12.904626|2.177069|3.162456|0.059798|2.775442|5.075468|3.136621|2.764743|3.149096|3.863730|5.496559|5.096983|7.966775|8.213522|13.323731|36.858105| |1.000454|1.028860|1.116713|1.553149|1.689434|1.295465|8.568936|1.946383|1.511785|2.566101|1.717025|12.983785|2.192641|3.232715|0.061505|2.868371|5.371698|3.178552|2.743876|3.133511|3.759793|5.655132|4.834043|7.113630|7.712383|8.257896|14.140791|36.858105| |1.088291|1.117709|1.221041|1.696428|1.858637|1.436666|9.464143|2.182925|1.714646|2.901346|1.981124|15.226112|2.658721|4.004131|0.074962|3.732856|7.061400|4.227214|3.447941|3.803557|4.599090|8.319745|6.639051|8.569955|10.962025|7.452037|7.455822|11.079989|388.023441| |17.570755|8.785312|6.835601|7.646049|5.865214|4.094128|35.398838|4.393058|2.870116|5.277595|2.370966|14.874505|1.799425|2.223902|0.045366|1.473957|2.443509|1.457011|1.580763|2.410950|2.105841|1.799187|1.252262|2.274124|1.144567|1.080105|1.006706|1.006658|7.793978|0.500000| |17.557733|8.735359|6.734662|6.622590|5.432799|4.174838|42.518168|4.524316|3.096061|6.008442|2.497394|16.093482|1.897431|2.357982|0.048692|1.545176|2.569804|1.505221|1.620920|2.492563|2.125867|1.847250|1.278369|2.313524|1.166221|1.097434|1.022222|1.023918|7.951596|0.301239|0.500000| |17.565860|8.820150|5.502063|5.958307|4.691495|3.366504|30.380749|3.722782|2.512061|4.721321|2.101383|13.554811|1.644263|2.058241|0.042299|1.368744|2.287333|1.344189|1.442960|2.185722|1.913405|1.667823|1.165268|2.115398|1.070342|1.014614|0.948647|0.947410|7.295305|0.301173|0.301816|0.500000| |8.816083|17.597743|9.138879|10.301081|6.710634|4.349329|36.425887|4.499952|2.850784|5.146538|2.353829|14.526564|1.768539|2.175470|0.044133|1.446383|2.390237|1.439836|1.569349|2.390475|2.104194|1.778954|1.252482|2.301612|1.141819|1.085970|1.007860|0.998694|7.679901|0.210875|0.172375|0.212502|0.500000| |8.823423|17.544472|8.962871|8.170282|6.100919|4.455759|44.425370|4.647364|3.074082|5.819499|2.478839|15.658957|1.861816|2.300808|0.047179|1.513728|2.508246|1.486688|1.609209|2.470940|2.125137|1.825808|1.278984|2.343383|1.163610|1.103900|1.023676|1.015732|7.831897|0.172888|0.209950|0.212732|0.302653|0.500000| |2.909754|3.284325|4.431872|6.882642|10.714226|9.509709|37.313600|25.990105|9.265011|10.816806|7.545550|31.566269|3.707264|4.015979|0.076946|2.546518|3.931871|2.629791|3.153500|5.345159|4.235337|3.045662|2.096930|3.936234|1.806594|1.669771|1.493914|1.473414|11.744563|0.082296|0.081703|0.069638|0.085298|0.084751|0.500000| |2.315258|2.453360|3.013232|4.273962|5.400065|4.745735|26.312316|9.669823|8.882593|10.951132|17.619668|56.382873|6.622659|6.232251|0.113910|3.696626|5.409018|3.794825|4.822197|9.620456|5.956365|4.099031|2.676705|4.912741|2.230658|1.991774|1.759330|1.758406|14.524484|0.065287|0.067188|0.056881|0.063273|0.065033|0.207721|0.500000| |2.239167|2.452634|3.012882|4.272220|5.395043|4.742506|26.317600|9.652840|8.886675|10.970156|17.618997|56.385339|6.604983|6.212937|0.113414|3.685911|5.381972|3.792508|4.810672|9.608736|5.916758|4.081599|2.744230|5.204489|2.261484|2.048434|1.788789|1.758004|14.326152|0.061835|0.064417|0.055445|0.063585|0.066454|0.206959|0.302931|0.500000| |1.422101|1.496307|1.695187|2.419437|2.771847|2.144480|13.251962|3.441151|2.670816|4.222888|3.367382|23.364732|4.502378|5.628078|0.094530|4.724859|6.844189|7.250513|9.513668|8.260724|25.955863|9.488203|7.462480|16.791371|4.961739|4.166898|3.239512|3.077783|26.587381|0.039961|0.040287|0.036579|0.040192|0.040542|0.075862|0.099479|0.101857|0.500000| |1.614294|1.711221|1.977526|2.858104|3.364187|2.613428|15.571584|4.346934|3.337874|5.057452|4.425819|27.874086|5.253070|5.809658|0.097319|4.331762|6.133318|5.877127|9.621567|11.011739|26.043608|6.592320|4.635999|9.465107|3.483267|3.049543|2.520220|2.436505|20.491905|0.045535|0.045666|0.041109|0.045857|0.046017|0.098978|0.136408|0.138045|0.314720|0.500000| |1.272002|1.310498|1.451698|2.009940|2.235686|1.762127|11.517434|2.747462|2.223006|3.737591|2.681645|21.650580|4.185892|6.790298|0.119146|7.732451|14.200651|9.431183|5.860007|5.921026|6.724141|26.001530|9.439392|10.892237|7.514191|4.938749|4.084040|4.458164|50.852765|0.035501|0.036570|0.033012|0.034851|0.035867|0.057509|0.076743|0.075225|0.143222|0.109459|0.500000| 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