Version2.1 2021-01-14T13:09:20Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 28-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)c1c(c(c([nH]1)C)C(=O)CSc2nnc(s2)Nc3cccc(c3)NC(=O)C)C C40067345 RHF 6-31G(d) (6D,7F) CCOC(=O)c1c(c(c([nH]1)C)C(=O)CSc2nnc(s2)Nc3cccc(c3)NC(=O)C)C C01[X(C21H23N5O4S2)] 159 C1 534 CCOC(=O)c1[nH]c(c(c1C)C(=O)CSc1nnc(s1)Nc1cccc(c1)NC(=O)C)C CCOC(=O)c1[nH]c(c(c1C)C(=O)CSc1nnc(s1)Nc1cccc(c1)NC(=O)C)C CCOC(=O)c1[nH]c(C)c(C(=O)CSc2sc(Nc3cccc(NC(C)=O)c3)nn2)c1C InChIKey=AIMNBOBNAWNYGD-UHFFFAOYSA-N InChI=1S/C21H23N5O4S2/c1-5-30-19(29)18-11(2)17(12(3)22-18)16(28)10-31-21-26-25-20(32-21)24-15-8-6-7-14(9-15)23-13(4)27/h6-9,22H,5,10H2,1-4H3,(H,23,27)(H,24,25) InChI=1/C21H23N5O4S2/c1-5-30-19(29)18-11(2)17(12(3)22-18)16(28)10-31-21-26-25-20(32-21)24-15-8-6-7-14(9-15)23-13(4)27/h6-9,22H,5,10H2,1-4H3,(H,23,27)(H,24,25)/f/h23-24H CCOC(=O)c1c(c(c([nH]1)C)C(=O)CSc2nnc(s2)Nc3cccc(c3)NC(=O)C)C C01[X(C21H23N5O4S2)] 159 C01 534 CCOC(=O)c1[nH]c(c(c1C)C(=O)CSc1nnc(s1)Nc1cccc(c1)NC(=O)C)C CCOC(=O)C1=[C]([C]([C]([NH]1)C)C(=O)CSC1=N[N][C](S1)N[C]1[CH][CH][CH][C]([CH]1)NC(=O)C)C CCOC(=O)C1=C(C)[C]([C](C)N1)C(=O)CSC2=N[N][C](N[C]3[CH][CH][CH][C]([CH]3)NC(C)=O)S2 InChIKey=AIMNBOBNAWNYGD-UHFFFAOYSA-N InChI=1S/C21H23N5O4S2/c1-5-30-19(29)18-11(2)17(12(3)22-18)16(28)10-31-21-26-25-20(32-21)24-15-8-6-7-14(9-15)23-13(4)27/h6-9,22H,5,10H2,1-4H3,(H,23,27)(H,24,25) InChI=1/C21H23N5O4S2/c1-5-30-19(29)18-11(2)17(12(3)22-18)16(28)10-31-21-26-25-20(32-21)24-15-8-6-7-14(9-15)23-13(4)27/h6-9,22H,5,10H2,1-4H3,(H,23,27)(H,24,25)/f/h23-24H 3227.4258795664 -2175.3587679 1-A 30999.9135 124 410 534 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.99636 -91.96829 -20.61687 -20.55347 -20.55156 -20.52701 -15.63412 -15.62194 -15.60335 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|1.414477|1.544064|3.049408|1.908327|3.358972|2.160928|2.551116|2.738642|2.334121|2.833660|0.052326|2.203677|3.357854|5.814681|4.333588|44.521125|10.871069|10.218425|10.167911|10.862311|388.023441| |1.283172|1.405062|2.712445|1.695160|3.061469|1.848745|2.129786|2.164144|1.880035|2.373887|0.044411|1.753953|2.460127|4.150681|3.034830|24.988938|5.122086|7.357114|10.993266|14.018051|50.348662|53.358707| |1.239007|1.358751|2.595998|1.620521|2.959540|1.738403|1.979172|1.970936|1.726684|2.214521|0.041659|1.603501|2.180325|3.651816|2.634293|20.493830|3.919817|5.930487|8.575131|7.617512|33.353637|18.444028|36.858105| |1.136081|1.236240|2.345404|1.448816|2.640438|1.542660|1.729835|1.728578|1.538882|1.981878|0.037590|1.445124|1.896185|3.219052|2.227291|17.367648|3.133110|4.538202|5.907732|5.154936|26.946601|10.875962|13.666690|36.858105| |1.092087|1.187695|2.234713|1.376322|2.524531|1.448389|1.607873|1.589302|1.425406|1.854628|0.035346|1.336565|1.714880|2.903175|1.984981|15.055995|2.627341|3.852522|4.834324|3.903504|21.381458|7.100901|7.963019|13.827459|36.858105| |1.129475|1.235164|2.314277|1.431669|2.650584|1.494372|1.657279|1.614795|1.444489|1.895054|0.036097|1.342215|1.721277|2.882445|1.994362|14.704851|2.555056|3.858605|4.837092|3.660756|19.793106|6.174854|6.815878|7.880626|13.736728|36.858105| |1.230092|1.356858|2.553261|1.596140|2.972622|1.669833|1.872286|1.807050|1.596389|2.095093|0.039649|1.466338|1.925772|3.181671|2.271416|16.471891|2.933952|4.614367|6.018688|4.303853|21.990246|6.972666|7.916274|6.869637|8.000931|13.732135|36.858105| |1.296773|1.434044|2.729332|1.717505|3.176796|1.825009|2.080941|2.027405|1.766225|2.290623|0.043010|1.617713|2.202382|3.624118|2.670115|19.740473|3.720895|6.014381|8.744447|6.275995|28.357706|10.554970|13.774092|7.931248|6.913781|7.879370|13.654009|36.858105| |1.279367|1.420593|2.655621|1.667633|3.146038|1.722463|1.921897|1.820441|1.608827|2.136515|0.040466|1.464019|1.904679|3.114712|2.229950|15.615893|2.712067|4.338729|5.385529|3.621872|19.321283|5.371710|5.215212|4.560820|5.146899|7.731199|13.543576|8.036108|53.358707| |1.222718|1.353093|2.502562|1.559605|2.955065|1.590000|1.747135|1.647594|1.474339|1.975738|0.037694|1.346565|1.701601|2.796260|1.950634|13.557905|2.277740|3.559101|4.208633|2.877636|16.180178|4.226194|3.895532|3.670922|4.311663|6.268004|7.617056|5.167262|19.030788|36.858105| |1.135464|1.247093|2.299285|1.420564|2.675461|1.447513|1.578856|1.501670|1.355545|1.814688|0.034790|1.248944|1.553614|2.577433|1.762582|12.411012|2.062242|3.151833|3.692345|2.603011|14.942532|3.903001|3.597349|3.607866|4.483815|6.574941|6.501851|4.440333|11.439759|15.904081|73.516695| |1.285626|1.431790|2.626781|1.641813|3.151833|1.650124|1.799622|1.669571|1.497494|2.030313|0.038803|1.357239|1.695466|2.765838|1.925299|13.043563|2.145449|3.367418|3.835560|2.558719|14.784673|3.607525|3.137922|2.903707|3.231119|4.204950|5.018417|4.010195|10.691156|12.570525|14.323811|36.858105| |2.790438|3.450388|7.539890|5.938876|10.846744|7.472890|12.657899|7.180534|5.079676|7.042275|0.115479|3.666347|5.680599|7.452656|6.036779|27.414021|3.640404|5.591511|4.561954|2.800308|19.459354|3.225847|2.226905|1.914906|1.783968|1.863971|2.147364|2.398523|3.045990|2.014584|3.186288|2.094995|36.858105| |17.559657|8.899720|10.209990|4.268142|7.113843|3.388294|2.741883|2.461172|2.705067|4.526547|0.104304|2.455358|2.068968|3.442704|1.887201|11.465267|1.504709|2.115562|1.944104|1.318775|9.399872|1.652384|1.178791|1.085482|1.048367|1.086428|1.179623|1.235735|1.674902|1.183300|1.958506|1.248721|2.488875|0.500000| |17.569319|8.846978|12.864943|4.886374|7.456665|4.014009|3.126824|2.855566|3.270842|5.670412|0.138557|2.978192|2.350280|3.927784|2.087571|12.579689|1.620435|2.258753|2.051246|1.392603|10.041920|1.732419|1.225221|1.124546|1.078895|1.112471|1.209336|1.277386|1.705303|1.195456|1.976868|1.251717|2.711214|0.300909|0.500000| |17.569320|8.846977|12.864966|4.886296|7.456517|4.013956|3.126772|2.855523|3.270819|5.670343|0.138557|2.978185|2.350250|3.927775|2.087522|12.579305|1.620375|2.258667|2.051162|1.392546|10.041515|1.732346|1.225183|1.124529|1.078885|1.112455|1.209300|1.277334|1.705239|1.195406|1.976798|1.251632|2.711173|0.300909|0.300580|0.500000| |8.811493|17.626075|16.527526|7.258242|12.942057|4.796930|3.712784|3.085275|3.263336|5.693285|0.123614|2.758710|2.502641|4.017766|2.305100|13.488947|1.781472|2.547989|2.318497|1.545071|10.892021|1.915544|1.366935|1.243693|1.198313|1.250469|1.375425|1.448770|1.969083|1.381823|2.261122|1.469552|3.419549|0.211581|0.211118|0.172941|0.500000| |8.811499|17.626050|16.527514|7.257965|12.941260|4.796830|3.712693|3.085217|3.263308|5.693205|0.123613|2.758701|2.502602|4.017751|2.305032|13.488464|1.781391|2.547864|2.318376|1.544992|10.891500|1.915444|1.366882|1.243669|1.198299|1.250446|1.375372|1.448694|1.968985|1.381746|2.261018|1.469415|3.419463|0.211581|0.172941|0.211118|0.302466|0.500000| |2.585302|2.696189|5.951980|3.427547|5.139734|4.472569|4.532168|6.396896|8.923229|8.168474|0.152348|17.612910|6.013063|12.711958|4.107539|25.200607|2.727198|3.480369|2.941796|2.038617|16.150296|2.426808|1.621058|1.462699|1.348135|1.347949|1.469024|1.625220|1.985722|1.339209|2.212418|1.343240|3.429432|0.062652|0.073593|0.075874|0.068936|0.070787|0.500000| |3.122523|3.154347|7.129443|3.836094|5.533540|4.862645|4.367547|5.489290|8.940695|10.130898|0.220820|17.563141|4.550785|8.604334|3.348739|20.259392|2.315209|3.031161|2.613241|1.802894|13.926001|2.174770|1.474480|1.338478|1.246356|1.254238|1.364093|1.491262|1.861288|1.267270|2.096246|1.282724|3.252375|0.073795|0.091930|0.091930|0.079801|0.079801|0.299923|0.500000| |2.585349|2.696222|5.952047|3.427577|5.139772|4.472600|4.532191|6.396966|8.923261|8.168682|0.152352|17.612917|6.013039|12.710768|4.107673|25.202305|2.727376|3.480561|2.941954|2.038736|16.151421|2.426947|1.621110|1.462707|1.348131|1.347954|1.469060|1.625292|1.985787|1.339258|2.212484|1.343326|3.429425|0.062653|0.075875|0.073595|0.070788|0.068936|0.304321|0.299921|0.500000| |2.102431|2.397815|5.045596|3.393134|5.816396|4.275100|6.066811|6.654479|4.556056|5.269621|0.089723|3.723183|8.851756|11.051132|17.641027|56.452075|6.712402|9.516524|6.455255|3.954124|29.873283|4.218520|2.722382|2.284208|2.044060|2.071310|2.381824|2.803000|3.208841|2.054628|3.278363|2.037167|6.663129|0.052920|0.058617|0.057543|0.066196|0.064671|0.099890|0.086798|0.105761|0.500000| |2.102247|2.397586|5.045057|3.392713|5.815706|4.274491|6.065708|6.653492|4.555583|5.268971|0.089713|3.722950|8.851801|11.052304|17.640956|56.452556|6.711916|9.515372|6.454709|3.953893|29.871862|4.218299|2.722395|2.284360|2.044211|2.071412|2.381814|2.802859|3.208711|2.054519|3.278257|2.036909|6.662089|0.052916|0.057539|0.058610|0.064667|0.066188|0.105754|0.086793|0.099887|0.303849|0.500000| |1.223267|1.330091|2.564738|1.589579|2.852672|1.734611|1.980919|2.036674|1.789833|2.252201|0.042338|1.691569|2.323944|3.991744|2.806283|23.762783|4.622314|6.177840|8.114061|9.511402|49.794320|26.095920|9.375692|7.708226|4.954212|4.080087|4.292198|5.769406|4.586792|2.754141|4.630581|2.366019|2.163386|0.032174|0.033781|0.033780|0.036935|0.036933|0.047960|0.042891|0.047962|0.078606|0.078606|0.500000| |1.096840|1.187111|2.255074|1.385408|2.508044|1.480642|1.654857|1.671964|1.497458|1.919109|0.036484|1.419434|1.846195|3.171513|2.149281|17.134721|3.041772|4.244699|5.318964|4.827549|27.313911|10.006358|8.865477|17.699849|8.927793|5.621849|4.948929|5.637106|4.936024|3.047353|5.390694|2.495202|1.806901|0.029096|0.030227|0.030226|0.033097|0.033097|0.040048|0.036523|0.040048|0.060689|0.060694|0.236133|0.500000| |1.028716|1.113074|2.087030|1.277267|2.337223|1.340077|1.476105|1.463732|1.324040|1.725417|0.033033|1.249648|1.574160|2.684209|1.797837|13.666393|2.328157|3.352338|4.065908|3.285675|18.971171|5.757182|5.661790|8.982138|17.715898|8.960215|5.679800|4.973023|5.659812|3.737480|7.210685|2.882699|1.621507|0.027494|0.028255|0.028255|0.031181|0.031181|0.035041|0.032495|0.035040|0.051198|0.051203|0.117166|0.216440|0.500000| |1.087179|1.186359|2.208616|1.360430|2.525829|1.408649|1.548319|1.502221|1.353708|1.787020|0.034191|1.259851|1.586016|2.660189|1.814153|13.236807|2.246028|3.368733|4.081682|3.044024|17.126955|4.923314|4.931900|5.629664|8.892909|17.842646|8.903149|5.622844|9.511276|6.834081|15.108891|4.436959|1.734954|0.029158|0.029716|0.029716|0.033418|0.033417|0.035088|0.032867|0.035088|0.052307|0.052310|0.092582|0.123982|0.215419|0.500000| |1.398521|1.559641|2.985615|1.900248|3.530938|2.028554|2.346074|2.262777|1.941841|2.517432|0.046916|1.755714|2.458417|3.977831|3.050627|21.965479|4.252518|7.391357|11.449820|6.894426|30.151545|9.602072|8.955517|5.651181|4.980227|5.627209|8.888104|17.807724|10.111705|4.857078|7.118002|4.068341|2.767188|0.036885|0.038209|0.038207|0.043794|0.043791|0.048858|0.044734|0.048862|0.090102|0.090088|0.144098|0.124115|0.107984|0.123882|0.500000| |1.370799|1.534286|2.878526|1.825314|3.465893|1.886690|2.123550|1.989566|1.741003|2.316090|0.043634|1.568162|2.074092|3.351828|2.455926|16.849250|2.947789|4.862459|6.027682|3.838892|20.286499|5.411626|4.975581|4.109038|4.317324|5.758889|9.376551|7.782862|26.092178|9.473664|10.884552|7.665778|2.521965|0.036525|0.037224|0.037223|0.043455|0.043453|0.043297|0.040564|0.043299|0.072766|0.072760|0.092722|0.092969|0.098494|0.143149|0.240257|0.500000| |1.386770|1.558330|2.867465|1.810406|3.505100|1.817175|1.994950|1.829109|1.626977|2.211851|0.042066|1.460248|1.848209|2.984256|2.114342|14.073289|2.321830|3.712696|4.197683|2.719494|15.630790|3.735466|3.185984|2.849791|3.057767|3.860008|4.839072|4.138591|10.205276|8.685100|10.362283|17.588650|2.366137|0.037312|0.037425|0.037427|0.044504|0.044506|0.040044|0.038236|0.040042|0.062579|0.062588|0.067273|0.068219|0.074955|0.107668|0.123234|0.244915|0.500000| |1.254740|1.393428|2.543432|1.581821|3.037187|1.581688|1.712317|1.589241|1.434419|1.951118|0.037429|1.303793|1.607185|2.630729|1.808562|12.254287|1.991941|3.092436|3.475840|2.340972|13.753821|3.298831|2.832657|2.664730|2.970103|3.773335|4.292924|3.504511|8.263773|8.977525|12.728837|17.590001|1.977926|0.033959|0.033814|0.034024|0.039594|0.039931|0.035949|0.034345|0.035704|0.052610|0.053406|0.060777|0.064443|0.074972|0.112570|0.098023|0.162796|0.299891|0.500000| |1.256282|1.395306|2.547186|1.584417|3.042303|1.584434|1.715601|1.592159|1.436803|1.954274|0.037486|1.305797|1.610200|2.635302|1.812338|12.278396|1.996305|3.100138|3.485015|2.346330|13.781145|3.305716|2.838438|2.668381|2.972586|3.776256|4.302107|3.513823|8.289184|8.977111|12.686756|17.587485|1.982206|0.033998|0.034070|0.033850|0.039991|0.039640|0.035754|0.034395|0.036009|0.053538|0.052709|0.060885|0.064520|0.074998|0.112529|0.098344|0.163535|0.299931|0.302583|0.500000| |2.533711|3.062641|6.507502|4.827019|8.852410|5.849548|8.858910|6.360506|4.550097|6.062286|0.101880|3.431737|5.613520|7.420313|6.497688|29.404880|4.009708|6.305582|5.063937|3.055971|21.030575|3.479551|2.392010|2.037330|1.888476|1.973676|2.290277|2.584373|3.239010|2.120841|3.339893|2.192208|17.570014|0.063459|0.067769|0.069547|0.083036|0.086352|0.092691|0.084201|0.088646|0.183934|0.231350|0.064368|0.053231|0.047449|0.050759|0.083653|0.074901|0.068986|0.057734|0.056837|0.500000| |2.533782|3.062740|6.507675|4.827207|8.852926|5.849634|8.858884|6.360288|4.549986|6.062309|0.101880|3.431658|5.613182|7.419755|6.497765|29.406287|4.010132|6.306527|5.064654|3.056317|21.032544|3.479916|2.392157|2.037338|1.888454|1.973688|2.290413|2.584652|3.239309|2.121049|3.340136|2.192604|17.569911|0.063461|0.069550|0.067770|0.086357|0.083037|0.088644|0.084200|0.092689|0.231393|0.183916|0.064372|0.053231|0.047447|0.050758|0.083671|0.074912|0.068977|0.056730|0.057887|0.302470|0.500000| |3.006038|3.866742|8.224546|6.835940|14.472734|7.145099|8.933347|5.440884|4.345068|6.488915|0.111053|3.241726|4.346424|6.093730|4.506276|22.575199|3.083252|4.749255|4.068729|2.520612|17.197705|2.970850|2.091516|1.815370|1.713931|1.808370|2.080007|2.278794|3.001360|2.014022|3.179714|2.133926|17.676207|0.074920|0.079826|0.079826|0.108403|0.108401|0.083928|0.082688|0.083927|0.136753|0.136738|0.055409|0.047402|0.043410|0.047171|0.072587|0.069135|0.067355|0.056203|0.056321|0.302152|0.302153|0.500000| 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