Version2.1 2020-08-30T13:09:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 19-Aug-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccnn1[C@@H](C)C(=O)Nn2c(nc3c(c2=O)c4c(s3)C[C@@H](CC4)C)C C02778016 RHF 6-31G(d) (6D,7F) Cc1ccnn1[C@@H](C)C(=O)Nn2c(nc3c(c2=O)c4c(s3)C[C@@H](CC4)C)C C01[X(C19H23N5O2S1)] 144 C1 455 C[C@@H]1CCc2c(C1)sc1c2c(=O)n(c(n1)C)NC(=O)[C@@H](n1nccc1C)C C[C@@H]1CCc2c(C1)sc1c2c(=O)n(c(n1)C)NC(=O)[C@@H](n1nccc1C)C C[C@@H]1CCc2c(C1)sc3N=C(C)N(NC(=O)[C@H](C)n4nccc4C)C(=O)c23 InChIKey=LZAKFXYFQWXNHC-PWSUYJOCSA-N InChI=1S/C19H23N5O2S/c1-10-5-6-14-15(9-10)27-18-16(14)19(26)24(13(4)21-18)22-17(25)12(3)23-11(2)7-8-20-23/h7-8,10,12H,5-6,9H2,1-4H3,(H,22,25)/t10-,12+/m1/s1 InChI=1/C19H23N5O2S/c1-10-5-6-14-15(9-10)27-18-16(14)19(26)24(13(4)21-18)22-17(25)12(3)23-11(2)7-8-20-23/h7-8,10,12H,5-6,9H2,1-4H3,(H,22,25)/t10-,12+/m1/s1/f/h22H Cc1ccnn1[C@@H](C)C(=O)Nn2c(nc3c(c2=O)c4c(s3)C[C@@H](CC4)C)C C01[X(C19H23N5O2S1)] 144 C01 455 C[C@@H]1CCc2c(C1)sc1c2c(=O)n(c(n1)C)NC(=O)[C@@H](n1nccc1C)C C[C@@H]1CC[C]2=C(C1)S[C]1[C]2C(=O)N(C(=N1)C)NC(=O)[C@@H]([N]1[N][CH][CH][C]1C)C C[C]1[CH][CH][N]N1[C@@H](C)C(=O)NN2C(=N[C]3SC4=C(CC[C@@H](C)C4)[C]3C2=O)C InChIKey=LZAKFXYFQWXNHC-PWSUYJOCSA-N InChI=1S/C19H23N5O2S/c1-10-5-6-14-15(9-10)27-18-16(14)19(26)24(13(4)21-18)22-17(25)12(3)23-11(2)7-8-20-23/h7-8,10,12H,5-6,9H2,1-4H3,(H,22,25)/t10-,12+/m1/s1 InChI=1/C19H23N5O2S/c1-10-5-6-14-15(9-10)27-18-16(14)19(26)24(13(4)21-18)22-17(25)12(3)23-11(2)7-8-20-23/h7-8,10,12H,5-6,9H2,1-4H3,(H,22,25)/t10-,12+/m1/s1/f/h22H 2642.4268272669 -1552.3735163 1-A 14604.6317 102 353 455 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97086 -20.56241 -20.54606 -15.67184 -15.64662 -15.63730 -15.57508 -15.57336 -11.37488 -11.37299 -11.35625 -11.31618 -11.30382 -11.27510 -11.25939 -11.24677 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|4.251778|5.087766|4.166682|4.709239|9.308472|10.517038|12.428388|0.246883|36.858105| |5.314305|5.846456|4.432537|4.500259|7.943533|10.580358|12.450751|0.248011|7.613747|36.858105| |4.697723|5.400188|4.444214|4.642322|7.894807|9.203932|7.903864|0.165687|5.867702|16.071925|73.516695| |4.610809|4.484368|3.500809|3.437411|5.660866|7.175763|7.797920|0.211870|5.892404|13.680176|15.009794|53.358707| |3.572800|3.506308|2.915065|2.905458|4.633371|5.415258|5.175114|0.136907|4.485363|8.079075|12.597598|18.814499|53.358707| |3.380562|3.219210|2.734535|2.661908|4.069972|4.690122|4.104683|0.110795|3.496356|5.916059|10.453424|10.912123|18.876692|36.858105| |2.772280|2.677257|2.352747|2.317158|3.486693|3.872286|3.275637|0.088017|2.934228|4.379683|8.077034|7.288368|11.176554|14.918837|53.358707| |2.459793|2.434402|2.166601|2.183758|3.320952|3.603820|3.079152|0.081769|2.906326|3.998692|7.326390|6.496639|9.920752|8.494115|19.052630|36.858105| |2.489169|2.511269|2.223425|2.283470|3.554944|3.835959|3.387064|0.088810|3.340686|4.376182|7.761722|7.150760|10.962293|6.945617|10.654496|13.976321|36.858105| |2.954974|2.999056|2.577143|2.653753|4.265167|4.737647|4.477601|0.116075|4.402873|6.133970|10.024631|10.990359|18.458095|7.744010|9.094324|7.937431|13.227429|36.858105| |2.929396|3.038053|2.610762|2.742393|4.515896|4.961850|4.864787|0.124823|5.296680|6.063038|9.361115|9.959137|11.514617|5.401859|6.407001|5.373704|8.007390|15.848824|73.516695| |2.116886|2.156806|1.951253|2.026787|3.124518|3.282183|2.823327|0.074181|2.900598|3.413741|6.102446|5.243793|6.878473|4.569471|7.078061|8.108670|13.158418|7.312129|10.932943|36.858105| |1.921585|1.941912|1.777945|1.831494|2.767906|2.892890|2.419772|0.064119|2.438197|2.888728|5.260254|4.372303|5.596018|4.079692|6.789460|7.677247|8.254747|5.145143|7.733593|14.188417|36.858105| |2.021154|2.008097|1.832735|1.854193|2.765558|2.930014|2.420632|0.064620|2.338472|2.957916|5.474237|4.536683|5.977746|4.937498|9.584900|11.031505|7.435497|4.852730|6.854279|7.370001|10.872722|388.023441| |1.672846|1.696178|1.574502|1.627543|2.433956|2.509680|2.061623|0.054845|2.105121|2.378367|4.327753|3.510709|4.239722|3.088450|4.923499|4.813256|5.062551|3.736471|6.031740|7.524961|12.663884|47.537375|36.858105| |1.610540|1.641887|1.525484|1.588357|2.388701|2.449525|2.022881|0.053935|2.119204|2.278168|4.075582|3.345192|3.918337|2.739687|4.150725|3.895019|4.435319|3.531010|6.052360|6.646230|7.619462|32.634930|12.397937|36.858105| |1.611375|1.627752|1.502933|1.554658|2.339334|2.421624|2.014541|0.054352|2.108036|2.253493|3.964492|3.369120|3.931187|2.737277|4.115691|3.821069|4.360310|3.532958|6.094664|6.251792|6.780372|31.122385|8.924507|17.494744|0.500000| |1.731048|1.791203|1.662228|1.754976|2.676527|2.721097|2.269722|0.059657|2.439603|2.553259|4.566900|3.692209|4.291675|2.876020|4.218362|3.956513|4.898985|4.049789|7.266925|7.604172|6.775997|29.768753|7.577548|12.426222|0.247785|36.858105| |1.993861|2.059203|1.876905|1.978466|3.071698|3.174294|2.732429|0.071606|2.950427|3.147932|5.527639|4.681597|5.621430|3.575207|5.146413|5.024596|7.232157|5.880122|10.725996|12.628935|7.618442|33.513711|6.296607|7.483029|0.194678|12.435923|36.858105| |1.432670|1.464047|1.375908|1.434561|2.134650|2.167443|1.759393|0.046983|1.845648|1.945101|3.497057|2.804668|3.194640|2.261149|3.384545|3.018408|3.293808|2.766560|4.814341|4.379543|4.951051|25.226389|7.540669|12.464997|0.247683|7.507477|4.881661|36.858105| |3.976644|3.570856|2.989579|2.785422|4.133873|4.897165|4.076527|0.113600|3.273728|5.578576|9.838573|9.384009|10.513264|12.710326|10.795607|5.235227|4.492109|5.014549|7.183935|3.361596|3.117526|26.530100|2.507850|2.257826|0.062808|2.346458|2.797242|1.923933|36.858105| |17.540834|8.855623|5.795448|4.487981|6.361718|9.050073|6.100775|0.215507|4.341850|4.877794|7.322273|6.105941|4.678314|3.183727|3.575397|2.363616|2.421584|2.893331|5.196727|2.074388|1.874318|13.864858|1.638261|1.592076|0.044569|1.710793|1.974994|1.416427|3.642545|0.500000| |17.547021|8.848681|5.768187|4.481433|6.373074|9.074515|6.262640|0.193790|4.175575|6.144086|9.575813|7.544199|5.745256|4.087712|4.409865|2.790412|2.779492|3.320621|5.682592|2.310629|2.097561|15.962621|1.801775|1.716440|0.047740|1.836543|2.134408|1.514305|5.111932|0.301302|0.500000| |17.607516|8.988695|6.964915|4.703022|5.968502|7.679040|4.637806|0.139392|3.456882|4.168896|6.915298|5.074012|4.156618|2.984796|3.422163|2.229096|2.224613|2.568784|4.491890|1.917392|1.765441|13.294293|1.552010|1.490209|0.041373|1.588387|1.804850|1.336695|3.551895|0.302035|0.302107|0.500000| |6.372994|8.725012|17.803246|8.510944|7.928422|8.060201|4.149286|0.109464|3.384799|3.639881|6.555478|4.106760|3.511926|2.478949|2.947241|1.987217|2.013932|2.289024|4.083237|1.782087|1.643524|12.131592|1.466533|1.417286|0.038812|1.530292|1.709888|1.286928|2.747264|0.142427|0.141373|0.194653|0.500000| |4.054915|5.877985|8.502670|17.783847|12.624006|8.318193|4.309294|0.103178|3.983808|3.713262|6.955445|4.000886|3.494530|2.376440|2.875146|2.013230|2.102832|2.395916|4.405228|1.898142|1.728290|12.374150|1.552850|1.519595|0.041137|1.679105|1.867033|1.384608|2.458196|0.100342|0.100150|0.106421|0.193088|0.500000| |3.736774|4.144481|3.432170|3.732166|6.745966|7.641893|8.822068|0.214168|17.591077|6.988586|9.413631|8.648878|6.711937|3.679853|4.215746|3.136535|3.731538|5.118255|11.973832|3.235305|2.654325|17.755455|2.273449|2.315833|0.064627|2.691039|3.348200|1.989979|3.317007|0.108053|0.105247|0.085791|0.080238|0.090398|0.500000| |4.105598|4.930410|4.162170|4.723353|8.962590|9.610438|8.855419|0.214211|17.601758|5.533982|8.066278|6.254875|4.938310|2.958362|3.447527|2.504457|2.828372|3.563423|7.447736|2.519188|2.157058|14.719151|1.897661|1.925012|0.053405|2.195112|2.591391|1.700650|2.841718|0.120590|0.106962|0.094323|0.094656|0.112391|0.299618|0.500000| |3.760228|4.647243|4.063230|4.903893|9.991660|9.442279|8.813366|0.173935|17.650256|6.920837|10.859335|7.011337|5.777744|3.368877|3.936394|2.910160|3.364123|4.319126|9.164933|2.970493|2.495117|16.838650|2.163792|2.178597|0.059351|2.546425|3.052377|1.904028|3.105111|0.102647|0.103241|0.087530|0.091926|0.119036|0.301074|0.301303|0.500000| |4.317931|4.150303|3.258393|3.214201|5.304798|6.673623|7.518007|0.228592|6.270551|9.349003|10.975787|25.981140|13.173095|6.168079|6.186984|4.266251|4.872081|7.455796|13.781902|3.730691|3.079310|22.017843|2.509865|2.446100|0.069433|2.707969|3.457317|2.051554|5.401345|0.123676|0.137422|0.097343|0.078440|0.076905|0.206906|0.138068|0.142813|0.500000| |1.621789|1.657140|1.552966|1.612933|2.398669|2.447096|1.983306|0.052339|2.022767|2.284005|4.228295|3.296181|3.929817|2.889359|4.584292|4.327335|4.434166|3.387629|5.501925|6.067127|8.928881|42.275911|17.497943|8.806852|0.174585|6.607890|5.295130|7.116155|2.385855|0.043842|0.048360|0.041980|0.040279|0.043025|0.059871|0.050766|0.058403|0.064778|0.500000| |1.590066|1.596373|1.482899|1.519739|2.254558|2.336256|1.907924|0.051284|1.928542|2.184907|3.953192|3.248412|3.886525|2.898531|4.659481|4.380767|4.341919|3.303655|5.317617|5.752789|8.900997|45.385089|17.531744|8.809510|0.220671|5.523663|4.856065|6.725329|2.400062|0.043353|0.047610|0.041214|0.038596|0.040277|0.057646|0.048681|0.054543|0.064741|0.303700|0.500000| |1.716668|1.794095|1.680305|1.787463|2.717471|2.727474|2.244631|0.058290|2.407515|2.534205|4.632402|3.575238|4.134350|2.801086|4.116303|3.809695|4.575730|3.817563|6.780023|6.627006|6.224016|28.945498|6.987582|8.865989|0.174531|17.501687|8.843781|6.792827|2.303920|0.046752|0.050486|0.043883|0.042992|0.047818|0.072458|0.060102|0.071036|0.071660|0.198097|0.140680|0.500000| |1.649948|1.711460|1.594119|1.689014|2.574287|2.602858|2.164121|0.057132|2.365789|2.374896|4.201817|3.406877|3.839888|2.551830|3.658669|3.297639|4.016190|3.549947|6.634680|5.553592|4.943706|24.195521|5.506633|8.817476|0.210713|17.536353|8.853013|7.007287|2.127958|0.045593|0.048191|0.042114|0.040808|0.045068|0.072708|0.059910|0.068489|0.070446|0.138457|0.123437|0.303297|0.500000| |1.983236|2.026855|1.834355|1.920003|2.982430|3.116653|2.712453|0.072463|2.951325|3.056552|5.206432|4.659380|5.461022|3.427373|4.825178|4.532327|6.322422|5.619054|10.807543|8.946341|6.110055|29.651723|5.268169|6.512052|0.197155|8.803447|17.519382|4.471167|2.719793|0.055257|0.058810|0.049776|0.046461|0.050126|0.095123|0.072746|0.082764|0.098902|0.120905|0.122186|0.173989|0.219836|0.500000| |2.111660|2.220190|2.024955|2.167637|3.417240|3.490680|3.028736|0.077738|3.372739|3.477669|6.126533|5.006997|5.846966|3.578567|4.953619|4.626106|6.688146|6.232615|12.490730|8.921655|5.809878|29.113557|4.869312|5.484820|0.140978|8.804077|17.591545|4.059579|2.822831|0.057961|0.062405|0.052729|0.050782|0.056831|0.106942|0.081108|0.099287|0.102458|0.123174|0.108360|0.219606|0.206882|0.305457|0.500000| |1.368114|1.388171|1.305660|1.351915|1.998328|2.037247|1.645548|0.044226|1.707325|1.817429|3.265223|2.633254|2.995774|2.157180|3.256103|2.864019|3.022151|2.539320|4.363762|3.867312|4.541543|24.620284|6.921469|8.767199|0.211906|5.464188|4.045286|17.537443|1.854091|0.037582|0.040225|0.035620|0.034084|0.036239|0.050915|0.043882|0.048603|0.053448|0.180642|0.201360|0.139773|0.141679|0.105968|0.094641|0.500000| |1.387265|1.419815|1.335875|1.396079|2.079166|2.105945|1.709773|0.045791|1.813094|1.863647|3.322585|2.679065|3.001818|2.098427|3.082471|2.700586|2.988357|2.596132|4.624869|3.861335|4.090543|21.613154|5.480964|8.782602|0.214421|6.800676|4.548248|17.547224|1.802229|0.038292|0.040497|0.035948|0.034704|0.037495|0.054480|0.046746|0.051864|0.054988|0.142588|0.139528|0.165533|0.208243|0.121206|0.107857|0.301652|0.500000| |1.413491|1.454450|1.376152|1.441958|2.139452|2.153780|1.733221|0.045942|1.818071|1.917527|3.489108|2.723878|3.090098|2.195817|3.283499|2.902984|3.138567|2.654137|4.613425|4.087917|4.614543|24.245763|6.768619|8.777435|0.173504|6.828573|4.488371|17.529106|1.878850|0.038621|0.041416|0.036713|0.035785|0.038856|0.053925|0.046531|0.052617|0.054867|0.209266|0.161772|0.202025|0.174654|0.109950|0.108698|0.301428|0.301518|0.500000| |4.316000|3.664100|2.995309|2.740965|4.067083|4.943484|4.184195|0.123399|3.316092|5.368775|8.689599|9.611533|9.426824|8.895916|8.260737|4.450196|4.025761|4.638982|6.950061|3.092158|2.844389|23.395886|2.327284|2.136309|0.060219|2.217010|2.643496|1.828847|17.588058|0.113336|0.157518|0.105981|0.076632|0.066707|0.094151|0.081070|0.084782|0.163981|0.060968|0.062311|0.059789|0.056559|0.073045|0.073965|0.049064|0.048022|0.049265|0.500000| |3.406499|3.072387|2.661890|2.480170|3.599535|4.139252|3.326325|0.092608|2.767992|4.282400|7.813896|6.784653|7.765417|9.079799|10.527950|4.986677|4.046090|4.182768|6.071729|3.143505|3.033833|26.993540|2.470744|2.188945|0.060796|2.228765|2.595779|1.881964|17.654794|0.086983|0.117281|0.087818|0.069424|0.061851|0.077781|0.068064|0.073954|0.115992|0.065671|0.066679|0.061001|0.056012|0.069823|0.071652|0.050889|0.048700|0.051138|0.299037|0.500000| 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