Version2.0 2020-04-15T09:19:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 25-Jan-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCN(CC)c1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)COc4ccccc4C)C C14275834 RHF 6-31G(d) (6D,7F) CCN(CC)c1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)COc4ccccc4C)C C01[X(C27H30N6O2S1)] 192 C1 604 CCN(c1ccc(cc1)n1nc2c(n1)cc(c(c2)C)NC(=S)NC(=O)COc1ccccc1C)CC CCN(c1ccc(cc1)n1nc2c(n1)cc(c(c2)C)NC(=S)NC(=O)COc1ccccc1C)CC CCN(CC)c1ccc(cc1)n2nc3cc(C)c(NC(=S)NC(=O)COc4ccccc4C)cc3n2 InChIKey=BEKLREPHOQWLFZ-UHFFFAOYSA-N InChI=1S/C27H30N6O2S/c1-5-32(6-2)20-11-13-21(14-12-20)33-30-23-15-19(4)22(16-24(23)31-33)28-27(36)29-26(34)17-35-25-10-8-7-9-18(25)3/h7-16H,5-6,17H2,1-4H3,(H2,28,29,34,36) InChI=1/C27H30N6O2S/c1-5-32(6-2)20-11-13-21(14-12-20)33-30-23-15-19(4)22(16-24(23)31-33)28-27(36)29-26(34)17-35-25-10-8-7-9-18(25)3/h7-16H,5-6,17H2,1-4H3,(H2,28,29,34,36)/f/h28-29H CCN(CC)c1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)COc4ccccc4C)C C01[X(C27H30N6O2S1)] 192 C01 604 CCN(c1ccc(cc1)n1nc2c(n1)cc(c(c2)C)NC(=S)NC(=O)COc1ccccc1C)CC CCN(c1ccc(cc1)n1nc2c(n1)cc(c(c2)C)NC(=S)NC(=O)COc1ccccc1C)CC CCN(CC)c1ccc(cc1)n2nc3cc(C)c(NC(=S)NC(=O)COc4ccccc4C)cc3n2 InChIKey=BEKLREPHOQWLFZ-UHFFFAOYSA-N InChI=1S/C27H30N6O2S/c1-5-32(6-2)20-11-13-21(14-12-20)33-30-23-15-19(4)22(16-24(23)31-33)28-27(36)29-26(34)17-35-25-10-8-7-9-18(25)3/h7-16H,5-6,17H2,1-4H3,(H2,28,29,34,36) InChI=1/C27H30N6O2S/c1-5-32(6-2)20-11-13-21(14-12-20)33-30-23-15-19(4)22(16-24(23)31-33)28-27(36)29-26(34)17-35-25-10-8-7-9-18(25)3/h7-16H,5-6,17H2,1-4H3,(H2,28,29,34,36)/f/h28-29H 3514.1176561319 -1913.7909072 1-A 47776.8823 133 471 604 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.88175 -20.60066 -20.55703 -15.71205 -15.62978 -15.62291 -15.60553 -15.60148 -15.57595 -11.39040 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4906.63 4908.99 4931.10 4932.80 5504.23 5535.60 0.577948 0.610564 0.611509 0.506383 -1913.212959 -1913.180343 -1913.179399 -1913.284524 3.525910D-04 MUNgauss RevisionA2.0 retrievium 15-Apr-2020 DUDE CCN(CC)c1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)COc4ccccc4C)C C14275834 RHF 6-31G(d) (6D,10F) C1 502.215096 |X|Y|Z| 210.797817 50.898718 27.393912 66.487858 27 6 7 8 21 5 1 |36.858105| |12.457210|36.858105| |7.618917|13.123272|53.358707| |5.715161|7.726992|17.863587|36.858105| |4.215814|5.722608|10.367856|12.456706|36.858105| |5.712274|7.697913|18.797468|7.697670|5.717060|36.858105| |4.117693|5.059865|10.665420|6.592586|5.496696|13.569168|36.858105| |3.362313|3.886372|7.017932|4.464610|3.997795|7.838312|13.813338|36.858105| |3.322200|3.725871|6.179764|3.725562|3.325179|6.763902|7.947274|13.772186|36.858105| |3.994369|4.464809|7.018067|3.885926|3.365503|7.838043|6.908610|7.980959|13.772446|36.858105| |5.492768|6.592513|10.666560|5.059466|4.121597|13.569893|7.976039|6.909056|7.947579|13.812883|36.858105| |2.696493|2.929388|4.614500|2.929058|2.698654|4.493279|5.148894|7.822518|13.384910|7.824312|5.149449|53.358707| |2.533665|2.695180|4.053132|2.558882|2.366122|3.776323|3.989375|5.250504|8.006057|6.789818|4.552842|19.910570|53.358707| |2.163114|2.282463|3.413566|2.227526|2.094089|3.060816|3.303145|4.244886|5.537100|4.650842|3.484030|12.538484|19.552459|36.858105| |1.916094|1.995142|2.914610|1.921888|1.819941|2.527068|2.659588|3.227932|3.965508|3.601925|2.857487|7.467939|10.369199|13.415208|36.858105| |1.708488|1.776401|2.599454|1.748498|1.672057|2.215116|2.361574|2.828031|3.284763|2.946367|2.429211|5.903774|7.076322|7.990863|14.051401|36.858105| |1.675716|1.753650|2.606311|1.779653|1.712358|2.222050|2.435369|2.955129|3.301140|2.843161|2.371515|5.944999|6.400970|6.933138|7.852270|13.138295|36.858105| 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|1.534001|1.581968|2.280790|1.543872|1.482681|1.904559|1.997906|2.317642|2.635453|2.447994|2.079645|4.438479|5.200573|5.029117|7.638005|12.620213|7.454624|4.991728|4.434981|4.630883|9.011842|5.470010|34.222255|5.869997|3.603109|6.387638|2.884172|4.584253|2.190849|2.040938|1.779272|1.668632|1.750946|1.994316|2.069977|36.858105| |17.536419|8.806245|7.567432|4.496331|3.619968|4.462365|3.394118|2.878040|2.895726|3.466856|4.507273|3.293734|3.158677|2.001160|1.800011|1.609461|1.568020|1.684259|1.920281|2.903432|1.915241|1.316717|9.455671|1.653050|1.122758|1.958481|1.057721|1.759808|0.934680|0.930433|0.875708|0.833234|0.836966|0.883237|0.882145|1.460050|0.500000| |17.552983|8.790203|9.341847|6.048163|4.289168|5.064717|3.907173|3.173217|3.045757|3.496170|4.567517|3.411259|3.175875|2.023967|1.798111|1.620812|1.603788|1.744964|1.986199|3.054304|1.963171|1.344141|9.575291|1.693104|1.145096|1.983919|1.084542|1.796657|0.956420|0.957469|0.901628|0.854437|0.854377|0.900199|0.893955|1.458841|0.301253|0.500000| |17.574817|8.760711|9.291254|4.987855|3.720338|5.978071|4.280305|3.600152|3.679678|4.589567|6.346293|4.037169|3.821170|2.362871|2.082391|1.838006|1.790919|1.944634|2.260581|3.477654|2.159638|1.465630|10.434271|1.829446|1.230353|2.134859|1.155541|1.910174|1.010671|1.007107|0.943664|0.894033|0.897307|0.949997|0.946896|1.642408|0.300880|0.302120|0.500000| |8.881548|17.570524|12.604115|7.598220|6.327566|5.791808|4.302907|3.366297|3.171379|3.633832|4.908444|3.500083|3.232334|2.051767|1.813625|1.633492|1.620045|1.769179|2.019961|3.127827|1.978905|1.372271|9.978908|1.716398|1.165337|2.031223|1.097830|1.819409|0.966535|0.964353|0.906952|0.860882|0.863135|0.910958|0.907405|1.466168|0.213626|0.212264|0.173161|0.500000| |8.818443|17.598200|12.450030|5.762638|4.856210|7.232543|4.794560|3.870483|3.883585|4.872962|7.279243|4.165609|3.901184|2.397498|2.098876|1.850619|1.808153|1.972012|2.302017|3.572626|2.174837|1.499035|10.943727|1.855065|1.253301|2.190540|1.169611|1.934476|1.021081|1.013568|0.948410|0.900219|0.906272|0.961328|0.961627|1.648142|0.213150|0.172868|0.208379|0.306501|0.500000| 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|3.721200|4.994961|9.288928|8.760036|17.575528|5.985680|6.354007|4.596567|3.685359|3.605792|4.286622|4.042731|3.481414|2.262575|1.945574|1.787199|1.842869|2.084065|2.365715|3.825362|2.255695|1.576951|11.580901|1.963887|1.324538|2.290327|1.250736|2.049039|1.088221|1.093467|1.024775|0.964709|0.961899|1.016444|1.004066|1.572021|0.089615|0.102079|0.094959|0.143646|0.126156|0.208356|0.173148|0.300879|0.302147|0.500000| |3.778893|4.615792|9.648045|7.419642|6.531600|8.832669|17.788886|9.062234|5.686829|4.977121|5.646165|5.715980|4.550582|2.891261|2.380303|2.161556|2.260476|2.647270|3.114828|5.408035|2.707430|1.846816|13.294768|2.278001|1.506520|2.575114|1.416874|2.292440|1.209873|1.219062|1.133545|1.058638|1.053572|1.119172|1.100975|1.848609|0.087448|0.103680|0.105199|0.115458|0.117256|0.252646|0.147289|0.152317|0.139076|0.219558|0.500000| |2.871951|3.257540|5.693535|3.901471|3.647671|5.610497|8.964349|17.770741|8.939905|5.669509|4.974909|9.768584|6.561437|4.207736|3.208360|2.895701|3.140666|3.964755|4.995563|10.401816|3.612339|2.404675|17.183450|2.886888|1.857460|3.141449|1.720466|2.732201|1.422608|1.430443|1.311069|1.213706|1.210216|1.299507|1.276385|2.355764|0.069488|0.076874|0.084205|0.080999|0.089374|0.120813|0.089923|0.091175|0.088228|0.117675|0.219838|0.500000| |3.644392|3.901424|5.693470|3.257047|2.874681|5.610180|4.974749|5.669816|8.941119|17.771838|8.963061|9.773283|10.416492|5.000962|3.967988|3.135222|2.914385|3.214685|4.215443|6.570435|3.256347|2.148732|15.493843|2.558940|1.676144|2.916963|1.521440|2.476165|1.279886|1.258504|1.156231|1.089639|1.104674|1.190926|1.197172|2.618589|0.091108|0.088145|0.117491|0.089943|0.120882|0.089302|0.080955|0.069532|0.076973|0.084336|0.108006|0.124559|0.500000| |6.529794|7.419022|9.649779|4.615376|3.782357|8.833124|5.646164|4.977307|5.686936|9.062137|17.788755|5.716623|5.410036|3.115843|2.648200|2.256631|2.170764|2.382736|2.893731|4.553243|2.546179|1.721523|12.448458|2.104544|1.403695|2.445079|1.298318|2.133282|1.117564|1.106456|1.028174|0.972577|0.981054|1.046839|1.048270|1.968738|0.152260|0.139060|0.219501|0.147282|0.252612|0.117176|0.115396|0.087496|0.103810|0.105342|0.123458|0.108008|0.219794|0.500000| |1.917204|1.980915|2.844061|1.860505|1.757021|2.442209|2.503437|2.958219|3.653932|3.507647|2.811041|6.441965|9.146830|8.780439|17.740070|8.973535|5.577165|4.845188|5.563884|5.925663|5.641181|3.508554|24.541870|3.913138|2.482881|4.382296|2.120191|3.418000|1.699844|1.623365|1.452432|1.368238|1.415258|1.569207|1.609897|7.011257|0.050469|0.049660|0.058072|0.049973|0.058359|0.052489|0.047879|0.045070|0.047222|0.051777|0.062076|0.079860|0.111324|0.073967|0.500000| |1.752585|1.856850|2.836695|1.975146|1.912824|2.435296|2.800414|3.491916|3.642247|2.952227|2.498017|6.423399|5.917843|5.559637|4.846229|5.537164|8.993377|17.754121|8.738882|9.085455|9.928541|5.715223|35.072481|6.121696|3.427739|5.448930|2.998679|4.416111|2.189991|2.183307|1.903169|1.714488|1.720469|1.913145|1.862461|4.076032|0.044976|0.047083|0.051628|0.047798|0.052422|0.058146|0.049831|0.050347|0.049572|0.057947|0.073667|0.110651|0.079775|0.061972|0.105734|0.500000| |1.451437|1.498836|2.208001|1.534490|1.479021|1.835172|1.993380|2.326949|2.501076|2.220624|1.925388|4.156451|4.344210|4.070800|4.594696|6.554217|9.192502|6.375104|4.505354|4.793772|25.995106|9.492506|38.395630|11.058557|5.240719|7.828495|4.236062|6.034665|2.824989|2.714832|2.278827|2.048244|2.098760|2.415592|2.377952|6.195667|0.037971|0.039025|0.042852|0.038847|0.042498|0.044518|0.039695|0.039209|0.039049|0.043718|0.052498|0.068770|0.062855|0.049712|0.106687|0.167586|0.500000| |1.285492|1.333348|1.961460|1.385642|1.355346|1.603282|1.746686|1.994497|2.072932|1.852616|1.648987|3.297622|3.334877|2.929907|3.134600|3.967882|5.048141|4.326824|3.281314|3.786812|10.922301|9.399506|38.666523|26.020856|9.331078|10.876952|7.716372|9.063684|3.996815|3.850436|3.023121|2.617039|2.668472|3.169813|2.997215|3.963755|0.033756|0.034792|0.037495|0.034969|0.037634|0.040168|0.035975|0.036300|0.035839|0.040078|0.046906|0.059539|0.051691|0.042741|0.076481|0.128724|0.245467|0.500000| |1.122409|1.158715|1.689876|1.204519|1.184274|1.358851|1.465205|1.633534|1.677623|1.528454|1.387927|2.582280|2.604826|2.196617|2.333031|2.782332|3.210936|2.895367|2.385176|2.881019|5.748584|4.854520|26.578526|10.206839|8.819434|10.637986|17.509559|16.581925|6.949542|6.664507|4.529925|3.705744|3.765598|4.708462|4.063627|2.895717|0.029659|0.030526|0.032533|0.030635|0.032603|0.034805|0.031541|0.031963|0.031462|0.034773|0.039734|0.048341|0.042609|0.036339|0.059214|0.085216|0.126893|0.242215|0.500000| |1.112984|1.158884|1.694008|1.212379|1.204478|1.359760|1.473323|1.639357|1.667673|1.513175|1.379605|2.551420|2.546326|2.129997|2.224049|2.610778|3.038585|2.821984|2.337866|2.860282|5.257965|4.772619|28.996015|9.277403|8.997201|11.519087|17.516742|16.520646|7.166718|6.870998|4.659633|3.808429|3.869422|4.840803|4.142744|2.652411|0.029408|0.030252|0.032080|0.030770|0.032646|0.034954|0.031649|0.032559|0.032028|0.035554|0.040175|0.048801|0.041920|0.036030|0.056345|0.084535|0.107220|0.188191|0.301077|0.500000| |1.018243|1.051291|1.531128|1.104089|1.093258|1.216461|1.310894|1.438007|1.451515|1.330096|1.227565|2.180547|2.167358|1.775764|1.838487|2.099006|2.371983|2.249787|1.927784|2.412477|3.897911|3.182562|19.584153|5.566964|4.686790|6.932999|7.457339|12.528001|8.887201|17.749674|8.934450|5.661077|4.971176|5.602824|4.085577|2.138967|0.026961|0.027855|0.029303|0.028006|0.029431|0.031911|0.029041|0.029756|0.029063|0.032003|0.035975|0.042601|0.036779|0.032233|0.047293|0.067027|0.083044|0.123386|0.224283|0.227095|0.500000| |0.908662|0.934874|1.354065|0.982863|0.975992|1.063882|1.138604|1.230372|1.233763|1.142938|1.068236|1.820287|1.804928|1.449378|1.489025|1.655633|1.821232|1.755352|1.553796|1.983764|2.854085|2.262622|14.601040|3.657717|2.983695|4.805557|3.913435|7.450030|5.656645|8.924490|17.715859|8.928702|5.652547|4.923071|3.542067|1.686551|0.024154|0.024958|0.026029|0.025047|0.026092|0.028349|0.026019|0.026720|0.026024|0.028403|0.031434|0.036216|0.031554|0.028217|0.038863|0.051759|0.060375|0.078786|0.112149|0.114761|0.216791|0.500000| 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|1.469420|1.503548|2.167819|1.477613|1.414244|1.798212|1.888353|2.174134|2.437332|2.265858|1.947651|4.035720|4.602243|4.309317|5.928337|8.814948|6.634660|4.583319|3.974966|4.253625|9.120651|5.337247|30.561137|6.158075|3.751985|6.484958|3.047683|4.835622|2.306245|2.150468|1.867110|1.744805|1.828562|2.087389|2.154815|17.529929|0.038854|0.039052|0.043718|0.038779|0.043207|0.042242|0.038484|0.037158|0.037816|0.041457|0.048856|0.061668|0.066792|0.051323|0.152565|0.107973|0.197921|0.119131|0.087046|0.076397|0.062753|0.049117|0.044227|0.047436|0.061793|0.065002|0.054019|0.500000| 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