Version2.4 2021-05-09T22:55:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@H](C)c1csc(n1)NC(=O)C2CCC3(CC2)C(=O)NC(=O)N3 C67276660 RHF 6-31G(d) (6D,7F) CC[C@H](C)c1csc(n1)NC(=O)C2CCC3(CC2)C(=O)NC(=O)N3 C01[X(C16H22N4O3S1)] 132 C1 408 CC[C@@H](c1csc(n1)NC(=O)C1CCC2(CC1)NC(=O)NC2=O)C CC[C@@H](c1csc(n1)NC(=O)C1CCC2(CC1)NC(=O)NC2=O)C CC[C@H](C)c1csc(NC(=O)C2CCC3(CC2)NC(=O)NC3=O)n1 InChIKey=OHVNZCDXOPLJRZ-CYWKSYIRSA-N InChI=1S/C16H22N4O3S/c1-3-9(2)11-8-24-15(17-11)18-12(21)10-4-6-16(7-5-10)13(22)19-14(23)20-16/h8-10H,3-7H2,1-2H3,(H,17,18,21)(H2,19,20,22,23)/t9-,10?,16?/m0/s1 InChI=1/C16H22N4O3S/c1-3-9(2)11-8-24-15(17-11)18-12(21)10-4-6-16(7-5-10)13(22)19-14(23)20-16/h8-10H,3-7H2,1-2H3,(H,17,18,21)(H2,19,20,22,23)/t9-,10?,16?/m0/s1/f/h18-20H CC[C@H](C)c1csc(n1)NC(=O)C2CCC3(CC2)C(=O)NC(=O)N3 C01[X(C16H22N4O3S1)] 132 C01 408 CC[C@@H](c1csc(n1)NC(=O)C1CCC2(CC1)NC(=O)NC2=O)C 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MUNgauss RevisionA2.1 retrievium 09-May-2021 DUDE CC[C@H](C)c1csc(n1)NC(=O)C2CCC3(CC2)C(=O)NC(=O)N3 C67276660 RHF 6-31G(d) (6D,10F) C1 350.141263 |X|Y|Z| 35.589299 20.548419 119.752269
44.407931 17 6 7 16 12 4 1
|36.858105| |12.455520|36.858105| |7.379754|12.353559|36.858105| |6.909698|8.910155|17.507526|0.500000| |6.066496|7.451349|12.447342|0.247619|36.858105| |4.907531|7.626170|12.608748|0.252996|7.541288|36.858105| |3.848361|5.367993|7.424883|0.162326|6.443640|14.211939|36.858105| |3.011875|3.938585|4.720936|0.116458|4.079955|7.482468|10.962506|388.023441| |3.396040|4.551194|5.310259|0.138304|4.042182|8.670553|7.931840|78.197580|36.858105| |4.326294|6.236294|7.693568|0.200977|5.025490|13.749882|8.314180|52.930779|14.939424|53.358707| |2.914225|3.667525|3.991470|0.109156|3.167770|5.434222|5.045394|48.998391|13.753111|11.273236|53.358707| |2.425866|2.945383|3.163602|0.086083|2.659726|4.093980|4.117168|42.315639|7.754004|7.231309|19.021464|36.858105| |2.272225|2.751940|2.991996|0.079913|2.602520|3.892716|4.206800|47.305161|6.725633|6.329504|11.554940|15.902076|73.516695| 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|1.292625|1.423720|1.463243|0.040392|1.350581|1.639024|1.676151|13.992439|2.017914|2.451363|3.125911|2.722128|4.953456|3.168111|3.600320|4.216251|5.424205|4.212594|3.598189|5.544107|7.471774|11.281542|16.007618|73.516695| |1.525366|1.707064|1.760737|0.048686|1.592055|2.013144|2.043673|17.595467|2.621410|3.102365|4.277756|3.960218|6.999631|5.109079|6.099663|7.648527|13.098062|7.649508|6.100604|8.302741|9.798338|11.856150|14.064588|14.760704|53.358707| |17.548829|8.810867|5.425729|0.141909|4.604397|4.100318|3.341941|19.471443|3.091503|5.178831|3.719315|2.305650|3.829530|2.089404|1.953168|1.754048|1.600763|1.674421|1.844609|1.463709|2.605745|1.831892|1.355895|2.257421|2.032019|0.500000| |17.530818|8.770939|6.764966|0.207498|5.474998|4.593638|3.567589|20.351039|3.302778|5.759711|3.930709|2.395951|3.948821|2.162727|1.965369|1.766590|1.636470|1.746483|1.937669|1.493114|2.661525|1.862325|1.376950|2.287075|2.069063|0.301895|0.500000| |17.564030|8.716296|6.552898|0.166176|6.569896|4.412651|3.656603|20.075045|3.040060|5.090898|3.544165|2.212860|3.747030|1.973342|1.826465|1.634890|1.516033|1.597961|1.775212|1.382398|2.444220|1.743721|1.300255|2.177828|1.946408|0.302686|0.301508|0.500000| |8.895467|17.568414|8.882351|0.213021|5.487378|7.275091|5.042375|28.652590|5.075437|9.802130|5.711272|3.268541|5.275802|2.826089|2.561093|2.210227|1.985896|2.104124|2.399388|1.766518|3.116473|2.182951|1.627701|2.680208|2.494515|0.216930|0.209523|0.172981|0.500000| |8.838021|17.509794|8.841102|0.174448|6.863959|6.850980|5.454376|28.350474|4.312301|7.428899|4.725760|2.863005|4.856509|2.448316|2.277652|1.968566|1.784876|1.865088|2.120972|1.593013|2.784967|2.001340|1.508001|2.513973|2.293370|0.210834|0.172716|0.211282|0.303849|0.500000| |5.449213|6.792353|8.756929|0.173388|17.534075|6.691539|6.501194|29.133466|3.839173|6.188843|4.109344|2.583696|4.570254|2.182369|2.000530|1.740606|1.629278|1.724291|1.975769|1.455179|2.522418|1.853604|1.411427|2.379380|2.135010|0.121977|0.129023|0.168414|0.140725|0.204889|0.500000| |6.710479|6.737143|8.787197|0.215270|17.586432|5.500897|4.727079|23.642887|3.376863|5.626539|3.765607|2.354098|4.068901|2.043913|1.854108|1.642356|1.549265|1.656015|1.873870|1.398823|2.448681|1.774162|1.336908|2.247739|2.010395|0.137280|0.172119|0.227587|0.138449|0.167754|0.302197|0.500000| |4.614257|5.442001|8.771938|0.211686|17.560313|6.937798|6.564083|29.860330|3.996473|6.485277|4.268079|2.667964|4.697800|2.249859|2.006824|1.753213|1.669242|1.802686|2.082258|1.488557|2.581005|1.892330|1.440035|2.423202|2.182316|0.102536|0.122943|0.135732|0.123222|0.140594|0.300959|0.302629|0.500000| |3.632426|4.801229|6.429448|0.140959|6.831256|8.759826|17.819459|55.105162|5.521216|7.798979|5.391778|3.421955|6.363735|2.702154|2.435169|2.046282|1.922770|2.048066|2.438170|1.673338|2.849496|2.136462|1.657563|2.792654|2.552873|0.087743|0.092479|0.100063|0.119512|0.141194|0.211558|0.137308|0.202458|0.500000| |3.024722|3.740750|3.952859|0.111661|3.075428|5.040425|4.381871|37.414557|9.524428|10.730466|26.031758|9.286637|10.834949|7.409363|5.186306|3.995201|3.496627|3.999549|5.195640|2.848378|4.919912|3.341165|2.505545|3.945756|4.115986|0.079382|0.084719|0.073808|0.122909|0.095800|0.080257|0.076039|0.083485|0.097760|0.500000| |2.275180|2.644568|2.724221|0.076859|2.282056|3.233365|3.042170|26.410512|4.927459|5.681466|10.428744|8.877194|10.443521|17.513409|8.870326|6.830062|5.666176|6.830269|8.870203|4.212651|7.169302|4.596762|3.382025|5.055692|5.878875|0.061279|0.063828|0.056973|0.083436|0.069867|0.060752|0.057958|0.062738|0.072560|0.243294|0.500000| |2.118946|2.473137|2.453070|0.066302|2.105807|2.901631|2.853767|25.184278|4.170717|4.773704|7.512032|6.910309|10.272257|8.798499|17.545740|8.866580|5.485548|4.844933|5.485882|4.091538|6.636107|4.729854|3.631947|5.504862|6.338951|0.058272|0.057606|0.053628|0.077256|0.068343|0.057994|0.053404|0.057064|0.069661|0.148957|0.215005|0.500000| |1.898747|2.204116|2.257131|0.061028|1.989538|2.693981|2.759614|25.410257|3.857491|4.286210|6.693079|7.141448|12.692765|8.865583|17.560764|8.801271|6.719655|5.646552|6.779685|4.488066|6.709679|5.466943|4.623042|6.954246|9.013406|0.051566|0.051724|0.048871|0.066874|0.061147|0.054957|0.050272|0.054975|0.068405|0.123452|0.174345|0.304284|0.500000| |1.820905|2.040216|2.033879|0.056691|1.771775|2.301158|2.220769|18.517886|3.051815|3.717528|5.295950|4.518159|6.822031|6.774094|8.822408|17.553560|8.915544|6.854512|5.684584|7.104876|12.251039|6.755307|4.525661|6.340671|7.652688|0.050246|0.050672|0.046297|0.063102|0.055201|0.048057|0.045890|0.048434|0.055273|0.113988|0.201290|0.214540|0.173039|0.500000| |1.675084|1.880072|1.874921|0.051447|1.663394|2.129870|2.113224|17.866199|2.781063|3.341407|4.625880|4.099242|6.744913|5.483959|8.834087|17.558739|8.837706|5.504899|4.841285|6.929493|10.175803|7.756146|5.683601|7.889792|9.704495|0.046289|0.046046|0.043077|0.057259|0.051811|0.045745|0.042969|0.045569|0.053330|0.094067|0.140030|0.213082|0.213763|0.302671|0.500000| |1.765500|1.964591|2.034998|0.058104|1.785313|2.303241|2.222542|18.526914|3.053815|3.720859|5.299585|4.518458|6.819335|6.774190|5.684595|6.854431|8.915559|17.553623|8.822331|7.104089|12.255925|6.751881|4.523191|6.336534|7.653124|0.047766|0.050040|0.045182|0.059829|0.052169|0.047600|0.046288|0.049827|0.055321|0.114126|0.201303|0.127427|0.131291|0.203858|0.140568|0.500000| |1.605160|1.784525|1.876335|0.053212|1.681943|2.132556|2.115707|17.879249|2.783499|3.345329|4.629762|4.099514|6.740492|5.483924|4.841187|5.504988|8.838426|17.559163|8.834331|6.928851|10.180970|7.748194|5.675946|7.877085|9.706667|0.043180|0.045269|0.041616|0.053332|0.047821|0.045098|0.043511|0.047521|0.053400|0.094192|0.140034|0.106737|0.126501|0.140571|0.123586|0.302664|0.500000| |1.834703|2.107462|2.258526|0.062839|2.009075|2.697167|2.762861|25.431612|3.861173|4.291006|6.699669|7.141512|12.673387|8.865011|6.780026|5.647312|6.720996|8.801926|17.560407|4.488445|6.711078|5.465860|4.621198|6.949766|9.016523|0.048836|0.051035|0.047533|0.062930|0.057014|0.054257|0.050806|0.057084|0.068492|0.123615|0.174340|0.139247|0.199297|0.131300|0.126515|0.173043|0.213778|0.500000| |1.981880|2.266063|2.456217|0.070230|2.143977|2.908438|2.859938|25.221629|4.178954|4.785107|7.528578|6.911783|10.257337|8.798110|5.485889|4.844921|5.485756|8.866478|17.545693|4.091363|6.637336|4.728092|3.630066|5.500742|6.339867|0.052382|0.056098|0.050874|0.068306|0.059854|0.056686|0.054459|0.061065|0.069818|0.149447|0.214996|0.123063|0.139246|0.127421|0.106737|0.214526|0.213086|0.304265|0.500000| |1.280106|1.392940|1.415430|0.039512|1.294369|1.560266|1.556896|12.672944|1.899538|2.360242|2.976636|2.500450|4.306173|3.038882|3.388700|4.434718|5.792665|4.432630|3.387847|9.102374|12.804637|26.029228|9.068095|12.910280|8.263727|0.035160|0.035696|0.033486|0.041338|0.038056|0.035342|0.033963|0.036044|0.040296|0.060833|0.080706|0.082847|0.092763|0.114502|0.128139|0.114451|0.128030|0.092746|0.082818|0.500000| |1.556950|1.755753|1.823544|0.050095|1.654889|2.108484|2.172565|19.100028|2.776389|3.231389|4.496839|4.291957|7.986322|5.241528|6.214604|6.529478|8.702753|6.519690|6.206667|5.826424|7.679004|8.282735|9.320964|13.031695|26.090796|0.042164|0.042906|0.040658|0.052123|0.048379|0.045476|0.042398|0.046457|0.055445|0.085970|0.117536|0.131312|0.211095|0.134786|0.170817|0.134670|0.170437|0.210707|0.131148|0.131021|0.500000|
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