Version2.1 2020-08-15T18:27:25Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 22-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(sc2c1c(=O)[nH]c(n2)[C@@H](C)Sc3nc4c(c(c(s4)C)C)c(=O)n3C)C C24774363 RHF 6-31G(d) (6D,7F) Cc1c(sc2c1c(=O)[nH]c(n2)[C@@H](C)Sc3nc4c(c(c(s4)C)C)c(=O)n3C)C C01[X(C19H24N4O2S3)] 150 C1 480 C[C@H](c1nc2sc(c(c2c(=O)[nH]1)C)C)Sc1nc2sc(c(c2c(=O)n1C)C)C C[C@H](c1nc2sc(c(c2c(=O)[nH]1)C)C)Sc1nc2sc(c(c2c(=O)n1C)C)C C[C@@H](SC1Nc2sc(C)c(C)c2C(=O)N1C)C3NC(=O)c4c(C)c(C)sc4N3 InChIKey=CKTYXEWKQVXLAZ-GNBFJTOMSA-N InChI=1S/C19H24N4O2S3/c1-7-9(3)26-16-12(7)15(24)20-14(21-16)11(5)28-19-22-17-13(18(25)23(19)6)8(2)10(4)27-17/h11,14,19,21-22H,1-6H3,(H,20,24)/t11-,14?,19?/m1/s1 InChI=1/C19H24N4O2S3/c1-7-9(3)26-16-12(7)15(24)20-14(21-16)11(5)28-19-22-17-13(18(25)23(19)6)8(2)10(4)27-17/h11,14,19,21-22H,1-6H3,(H,20,24)/t11-,14?,19?/m1/s1/f/h20H Cc1c(sc2c1c(=O)[nH]c(n2)[C@@H](C)Sc3nc4c(c(c(s4)C)C)c(=O)n3C)C C01[X(C19H24N4O2S3)] 150 C01 480 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|1.406856|1.467960|1.392389|10.445518|1.644505|1.624710|1.755001|3.031855|2.638306|0.057007|2.023973|2.446507|2.313202|0.064267|2.205354|20.283957|3.062011|4.471776|4.240522|5.456966|8.849865|7.079876|30.682853|6.778812|17.618647|4.506787|8.347296|4.651549|2.889976|1.264874|0.038521|0.040951|0.036492|0.060122|0.066142|0.055014|0.148721|0.150619|0.249735|0.300862|0.500000| |1.554872|1.618676|1.514732|11.314668|1.818488|1.814336|2.004821|3.481703|3.057068|0.067499|2.312039|2.719485|2.644682|0.071695|2.480511|24.689712|3.633367|4.976048|4.639631|6.635155|8.898378|5.859127|29.275538|4.790006|17.588438|6.093330|12.160883|5.823880|3.604069|1.361258|0.042825|0.045454|0.039947|0.068648|0.073462|0.060669|0.109103|0.117183|0.147180|0.304345|0.301287|0.500000| |1.804800|1.933500|1.798847|13.855396|2.322653|2.264000|2.576123|4.339949|4.258453|0.097049|3.275252|3.673991|3.336717|0.090331|2.721352|31.317373|5.694235|5.965860|4.127860|4.802332|3.731915|3.054193|21.565578|2.488637|3.580963|7.509514|14.364688|12.550232|17.697605|1.575891|0.051039|0.051087|0.045533|0.073997|0.073545|0.067388|0.064850|0.063736|0.067773|0.106940|0.082759|0.103520|0.500000| |2.147979|2.307588|2.096029|16.028510|2.803068|2.783534|3.325932|5.581726|5.797196|0.141062|4.287884|4.474328|4.263109|0.108366|3.353241|43.441026|6.642547|6.154386|4.070376|4.495216|3.472545|2.918721|21.252469|2.387486|3.252237|6.446544|10.863560|12.269276|17.564180|1.798770|0.061070|0.061194|0.053221|0.093197|0.087758|0.080929|0.061428|0.062810|0.064367|0.091371|0.076461|0.097304|0.301067|0.500000| |2.021905|2.223032|2.073769|16.411486|2.821078|2.675315|3.035853|4.928010|5.267002|0.117744|4.275228|4.673594|4.130912|0.113367|3.143429|36.531039|7.222706|6.800938|4.151105|4.285634|3.271039|2.833220|21.531874|2.318470|2.967184|5.801618|9.204594|12.484526|17.578403|1.786165|0.057128|0.056536|0.050590|0.083487|0.082404|0.078324|0.061140|0.060407|0.061669|0.085269|0.070637|0.084227|0.300596|0.299692|0.500000| |4.832878|5.802164|8.855194|44.479669|4.362781|4.350384|3.294386|5.370606|3.863118|0.069358|2.839384|4.622437|2.644215|0.071362|2.935986|15.221805|1.907308|2.508904|1.684165|1.561244|1.437382|1.446102|11.467694|1.343323|1.320960|1.555793|2.564461|2.305851|1.663170|17.544024|0.110365|0.117051|0.150684|0.080903|0.073872|0.096170|0.036151|0.038317|0.035259|0.035287|0.035010|0.037397|0.042254|0.047816|0.047633|0.500000| |4.816060|5.798001|8.867184|44.676353|4.385204|4.363416|3.319213|5.427300|3.891597|0.069793|2.818647|4.634720|2.508509|0.067594|2.652214|14.628948|1.860749|2.412258|1.608559|1.502906|1.375932|1.370798|10.796525|1.268115|1.272148|1.520083|2.520471|2.272088|1.668923|17.545039|0.118356|0.109107|0.148749|0.073361|0.066006|0.084319|0.034186|0.035859|0.033439|0.034250|0.033588|0.036048|0.042479|0.048062|0.048304|0.301842|0.500000| |6.724534|6.885349|8.890267|36.306536|4.127014|4.568144|3.537844|6.031216|3.966012|0.071877|2.761866|4.328387|2.509381|0.066027|2.752496|14.846542|1.836943|2.372838|1.601967|1.507867|1.388960|1.382133|10.784877|1.282753|1.290444|1.522149|2.532871|2.254152|1.651299|17.625414|0.150217|0.147125|0.249997|0.078720|0.068537|0.086896|0.034355|0.036484|0.033926|0.034542|0.034149|0.036816|0.042070|0.048071|0.047132|0.302324|0.302444|0.500000| |3.058496|3.683080|3.358321|28.549481|5.920632|5.102238|5.790541|7.929272|12.672693|0.222141|17.600249|12.659646|8.939563|0.218922|5.472400|47.229502|6.015945|6.191393|3.543345|3.232201|2.613889|2.454591|20.101678|2.073315|2.302115|3.549955|5.459006|6.338998|4.770956|2.666198|0.084678|0.083958|0.073502|0.137864|0.123816|0.139608|0.054686|0.056569|0.053907|0.062400|0.057291|0.065724|0.104957|0.138876|0.149594|0.069874|0.070868|0.068269|0.500000| |3.376922|4.456648|4.444984|45.673318|9.516682|6.085447|5.311840|7.122675|8.556903|0.137076|9.213176|25.975979|5.997373|0.170745|4.761047|29.073778|3.859469|4.660449|2.780683|2.494689|2.119092|2.062707|17.083076|1.800765|1.880673|2.601503|4.103710|4.281306|3.144430|3.394594|0.090949|0.088125|0.082536|0.116867|0.108633|0.143559|0.048294|0.049717|0.046677|0.050980|0.047953|0.052961|0.074727|0.088762|0.097154|0.088295|0.091963|0.082654|0.243818|0.500000| |2.247842|2.560360|2.415788|19.970513|3.518067|3.170672|3.479489|5.353920|6.242073|0.129965|6.028546|6.311746|6.745641|0.207227|4.451939|56.229933|17.663041|12.691164|5.863556|5.070088|3.663155|3.337457|28.357383|2.652299|3.046088|5.752719|7.879400|12.666021|7.430923|2.041294|0.061736|0.063185|0.055983|0.109152|0.117101|0.108014|0.069898|0.070133|0.067929|0.083422|0.073245|0.084603|0.150640|0.175265|0.232316|0.055141|0.054539|0.052971|0.212188|0.127173|0.500000| |2.088970|2.372122|2.294602|19.027255|3.148564|2.822075|2.931358|4.574950|4.794176|0.096256|4.491212|5.323950|6.146892|0.222951|4.812167|45.486934|9.247008|26.015453|9.443937|5.881970|4.381204|4.444090|47.433076|3.409707|3.311360|5.031883|6.793743|7.983871|4.275501|1.978267|0.055832|0.059552|0.052940|0.110253|0.145263|0.117093|0.090370|0.091388|0.082469|0.086784|0.081499|0.088226|0.101112|0.107399|0.118061|0.054953|0.052283|0.051173|0.128965|0.103070|0.221935|0.500000| 2291.747953 -11700.283573 4196.078651 -225.721084 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