Version2.0 2020-08-07T23:15:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)nc(o2)C3CCN(CC3)C(=O)CSc4c5ccsc5ncn4 C06879987 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)nc(o2)C3CCN(CC3)C(=O)CSc4c5ccsc5ncn4 C01[X(C20H18N4O2S2)] 132 C1 464 O=C(N1CCC(CC1)c1nc2c(o1)cccc2)CSc1ncnc2c1ccs2 O=C(N1CCC(CC1)c1nc2c(o1)cccc2)CSc1ncnc2c1ccs2 O=C(CSc1ncnc2sccc12)N3CCC(CC3)c4oc5ccccc5n4 InChIKey=ZRELCVHJKUPOSA-UHFFFAOYSA-N InChI=1S/C20H18N4O2S2/c25-17(11-28-20-14-7-10-27-19(14)21-12-22-20)24-8-5-13(6-9-24)18-23-15-3-1-2-4-16(15)26-18/h1-4,7,10,12-13H,5-6,8-9,11H2 InChI=1/C20H18N4O2S2/c25-17(11-28-20-14-7-10-27-19(14)21-12-22-20)24-8-5-13(6-9-24)18-23-15-3-1-2-4-16(15)26-18/h1-4,7,10,12-13H,5-6,8-9,11H2 c1ccc2c(c1)nc(o2)C3CCN(CC3)C(=O)CSc4c5ccsc5ncn4 C01[X(C20H18N4O2S2)] 132 C01 464 O=C(N1CCC(CC1)c1nc2c(o1)cccc2)CSc1ncnc2c1ccs2 O=C(N1CC[C@H](CC1)C1=N[C]2[C]([CH][CH][CH][CH]2)O1)CS[C]1[N][CH][N][C]2[C]1[CH]=CS2 O=C(CS[C]1[N][CH][N][C]2SC=C[C]12)N3CCC(CC3)C4=N[C]5[CH][CH][CH][CH][C]5O4 InChIKey=ZRELCVHJKUPOSA-UHFFFAOYSA-N InChI=1S/C20H18N4O2S2/c25-17(11-28-20-14-7-10-27-19(14)21-12-22-20)24-8-5-13(6-9-24)18-23-15-3-1-2-4-16(15)26-18/h1-4,7,10,12-13H,5-6,8-9,11H2 InChI=1/C20H18N4O2S2/c25-17(11-28-20-14-7-10-27-19(14)21-12-22-20)24-8-5-13(6-9-24)18-23-15-3-1-2-4-16(15)26-18/h1-4,7,10,12-13H,5-6,8-9,11H2 2628.5083401295 -1930.4218483 1-A 23289.1675 107 357 464 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98059 -91.96443 -20.64492 -20.53509 -15.59979 -15.57889 -15.57818 -15.56676 -11.36517 -11.34652 -11.33761 -11.32334 -11.31937 -11.29817 -11.28492 -11.27849 -11.27780 -11.26738 -11.26455 -11.26111 -11.25965 -11.25599 -11.24747 -11.24734 -11.24311 -11.24270 -11.24061 -11.23819 -8.99122 -8.97441 -6.67367 -6.67278 -6.67094 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|1.291732|1.352196|1.491629|1.566532|1.477723|1.340867|2.128015|1.725577|3.098381|1.912400|1.946378|2.149755|3.448461|2.484126|2.191531|2.945881|4.995265|3.759214|33.937734|8.086161|13.730604|8.088027|7.699467|77.930506|36.858105| |1.326777|1.385933|1.526898|1.606466|1.519464|1.379328|2.189428|1.770969|3.171440|1.957319|1.950750|2.133535|3.451431|2.571701|2.279475|2.869161|4.724456|3.705744|30.054424|6.939791|7.921984|5.252311|5.034164|49.981285|14.358173|53.358707| |1.446571|1.510451|1.676964|1.782537|1.683884|1.514101|2.447722|1.998294|3.561394|2.238382|2.206401|2.428538|4.049866|3.083354|2.679389|3.366350|5.342582|4.605223|34.642706|8.399124|7.181285|4.667866|4.137922|35.044256|8.620696|19.869181|36.858105| |1.546314|1.617735|1.816194|1.952197|1.834991|1.629215|2.696683|2.237447|3.974466|2.566830|2.566683|2.897121|5.033711|3.747686|3.122556|4.389485|6.762462|6.753911|50.556609|14.505373|8.071547|5.069367|4.111507|30.823894|7.153847|10.965602|14.297300|53.358707| |17.722518|8.915877|5.621298|5.029549|5.695271|8.946556|5.588965|3.505620|6.608580|2.752689|2.479536|2.077817|2.681047|2.078091|2.480899|1.761274|2.972928|1.651893|10.367970|1.376577|1.259533|1.189642|1.108513|7.792867|1.206959|1.687195|1.343770|1.941943|0.500000| |8.906567|17.723853|8.951175|5.734922|4.982032|5.621568|4.994538|3.497005|7.412658|2.769798|2.571133|2.141490|2.807151|2.142345|2.573257|1.871909|3.169943|1.764894|11.163184|1.481123|1.356621|1.282771|1.193480|8.368184|1.296706|1.806447|1.436635|2.080465|0.216571|0.500000| |5.584023|8.824742|17.744778|8.862447|5.590808|4.861048|5.902720|4.699284|12.068057|3.643512|3.424826|2.741251|3.631297|2.743194|3.429318|2.400975|4.025856|2.238789|13.897809|1.814145|1.635622|1.535544|1.409137|9.809698|1.543084|2.143323|1.724976|2.543731|0.123460|0.213036|0.500000| |8.851610|5.591270|4.860513|5.642162|8.874599|17.738544|9.035969|4.736736|7.786955|3.562085|3.033161|2.491913|3.147528|2.491584|3.034250|2.002742|3.340040|1.848571|11.325789|1.488966|1.346026|1.263347|1.168502|8.201180|1.282672|1.797414|1.446409|2.110627|0.213563|0.123574|0.105986|0.500000| |3.051088|2.957630|3.422693|4.528197|4.908966|3.743869|10.160956|9.217860|10.303367|17.559219|8.860625|6.839991|7.890685|6.833833|8.864320|4.104785|6.331081|3.434897|18.722798|2.317101|1.983112|1.818272|1.620932|11.193146|1.824039|2.546826|2.131589|3.296756|0.073618|0.070699|0.087033|0.099767|0.500000| |2.923364|2.950752|3.486091|4.402397|4.331746|3.396013|7.423153|6.892689|10.090502|8.802116|17.546902|8.878133|7.658286|4.899347|5.502773|4.299538|7.343792|3.307298|19.117071|2.255092|1.960041|1.849443|1.638751|11.018649|1.767279|2.400917|1.967886|3.068163|0.070675|0.071570|0.091661|0.087908|0.215434|0.500000| |2.911528|3.101595|3.879741|4.808580|4.200410|3.244594|6.655315|6.939640|12.446557|8.815699|17.558375|8.880817|9.440768|5.720046|6.798005|5.309269|8.753493|4.015526|22.535703|2.614636|2.233679|2.085677|1.826775|12.256897|1.993597|2.705861|2.240754|3.553536|0.069684|0.075786|0.107395|0.081125|0.173784|0.302053|0.500000| |2.247867|2.248943|2.570237|3.084265|3.092813|2.566667|5.235815|4.554671|6.768497|6.798156|8.837884|17.495886|12.448440|6.995491|5.730849|6.217932|10.039114|4.379310|23.759120|2.710315|2.293156|2.133947|1.859360|12.453044|2.036050|2.763216|2.300935|3.683339|0.055958|0.056005|0.068957|0.068725|0.201436|0.215826|0.173832|0.500000| |2.171486|2.236587|2.597544|3.026269|2.881266|2.404136|4.589167|4.088969|6.702353|5.502127|8.823231|17.703154|12.548378|5.680771|4.911585|7.714375|14.963050|4.779316|27.233484|2.916525|2.474106|2.346251|2.014717|13.171139|2.144911|2.847351|2.346142|3.809732|0.054025|0.056348|0.071743|0.063100|0.139974|0.211029|0.215937|0.302240|0.500000| |2.248567|2.250012|2.571844|3.086074|3.093662|2.567144|5.235925|4.555974|6.773918|6.794149|5.726888|6.992089|12.455112|17.497443|8.841476|6.090109|8.187056|5.363237|25.585314|3.150127|2.563062|2.266247|1.978273|13.738938|2.326749|3.287784|2.864086|4.623197|0.055972|0.056032|0.069006|0.068725|0.201259|0.128507|0.132197|0.207714|0.143636|0.500000| |2.177745|2.242924|2.605323|3.036548|2.891119|2.411563|4.605528|4.103816|6.726266|5.513975|4.900135|5.644528|12.384991|17.676607|8.886962|7.221441|8.828981|7.859250|32.078176|4.044966|3.116334|2.646910|2.274756|15.960338|2.808454|4.035393|3.684554|6.252329|0.054169|0.056493|0.071935|0.063284|0.140370|0.107848|0.128207|0.143063|0.127466|0.303650|0.500000| |2.914236|3.105505|3.886856|4.818664|4.205482|3.247250|6.661633|6.953376|12.493299|8.820943|6.801127|5.721641|9.443764|8.877753|17.556158|5.224159|7.400256|4.768556|24.135182|3.020998|2.491763|2.213434|1.943609|13.530551|2.276673|3.217063|2.778188|4.418629|0.069736|0.075873|0.107610|0.081166|0.173860|0.139243|0.199655|0.132257|0.128585|0.173892|0.216742|0.500000| |2.925651|2.954088|3.491585|4.410059|4.335836|3.397997|7.426948|6.902371|10.117159|8.796707|5.501091|4.901360|7.663404|8.876490|17.545366|4.228108|6.089795|4.011692|20.735996|2.701009|2.256521|1.998147|1.780069|12.600221|2.108291|3.033389|2.622830|4.053466|0.070717|0.071644|0.091813|0.087924|0.215427|0.123233|0.139152|0.128610|0.108038|0.216114|0.213817|0.301893|0.500000| |1.918594|2.027659|2.358153|2.614424|2.400290|2.050789|3.609992|3.168707|5.651319|3.863432|3.956001|4.595091|9.438455|6.625343|5.085392|8.819935|10.973664|17.640586|56.531086|6.604217|4.494857|3.637723|2.964046|20.272719|3.766027|5.218201|4.898879|9.695754|0.048163|0.052232|0.067569|0.053355|0.095855|0.090300|0.114374|0.110104|0.119077|0.142343|0.239751|0.154262|0.122338|0.500000| |1.760937|1.819608|2.068818|2.313007|2.202720|1.905703|3.381117|2.880439|4.892701|3.596896|3.661881|4.601228|9.356375|6.669873|4.510407|8.824684|11.024186|17.635448|56.533167|6.589644|4.489047|3.635593|2.962236|20.253352|3.760487|5.208385|4.885812|9.659410|0.044609|0.046828|0.058067|0.050508|0.095009|0.085988|0.098935|0.119251|0.118446|0.164495|0.236931|0.121724|0.112521|0.303638|0.500000| |1.290334|1.354699|1.502116|1.580057|1.483773|1.340262|2.142712|1.750736|3.149982|1.960039|2.108169|2.393856|3.720899|2.462369|2.155134|3.381344|6.371550|3.934091|44.539678|6.347187|8.530951|17.762945|8.947196|37.353916|5.653211|5.654474|3.921018|6.052208|0.033416|0.036058|0.043322|0.035541|0.051665|0.053767|0.060613|0.062141|0.069878|0.063742|0.073332|0.062139|0.055526|0.100751|0.100734|0.500000| |1.121954|1.174763|1.283557|1.332252|1.259063|1.155318|1.795732|1.441108|2.599544|1.574842|1.653977|1.819419|2.760052|1.904421|1.718481|2.353422|4.301764|2.680770|25.080116|4.066909|5.698246|8.833177|17.787046|55.147802|5.417905|5.396502|3.359761|4.557414|0.029331|0.031559|0.036988|0.030785|0.041909|0.042801|0.047323|0.048058|0.052217|0.050157|0.056653|0.049397|0.045352|0.071843|0.071813|0.205303|0.500000| 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