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Cc1c(sc(c1C(=O)OC)NC(=O)CN2C(=O)[C@@](NC2=O)(C)c3ccc(cc3)C(C)(C)C)C C01[X(C24H29N3O5S1)] 180 C01 557 COC(=O)c1c(NC(=O)CN2C(=O)N[C@](C2=O)(C)c2ccc(cc2)C(C)(C)C)sc(c1C)C COC(=O)[C]1[C](SC(=[C]1C)C)NC(=O)CN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C COC(=O)[C]1[C](NC(=O)CN2C(=O)N[C@](C)([C]3[CH][CH][C]([CH][CH]3)C(C)(C)C)C2=O)SC(=C1C)C InChIKey=KIDJOOMCZINNGP-XMMPIXPASA-N InChI=1S/C24H29N3O5S/c1-13-14(2)33-19(18(13)20(29)32-7)25-17(28)12-27-21(30)24(6,26-22(27)31)16-10-8-15(9-11-16)23(3,4)5/h8-11H,12H2,1-7H3,(H,25,28)(H,26,31)/t24-/m1/s1 InChI=1/C24H29N3O5S/c1-13-14(2)33-19(18(13)20(29)32-7)25-17(28)12-27-21(30)24(6,26-22(27)31)16-10-8-15(9-11-16)23(3,4)5/h8-11H,12H2,1-7H3,(H,25,28)(H,26,31)/t24-/m1/s1/f/h25-26H 3466.8257554816 -1860.9982719 1-A 28137.6071 125 432 557 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Cc1c(sc(c1C(=O)OC)NC(=O)CN2C(=O)[C@@](NC2=O)(C)c3ccc(cc3)C(C)(C)C)C C08947249 RHF 6-31G(d) (6D,10F) C1 471.182793 |X|Y|Z| 47.985715 34.514738 156.983167 63.824861 19 6 7 16 15 3 1 |36.858105| |12.633072|36.858105| |7.604574|14.182521|36.858105| |4.722254|7.397319|10.929357|388.023441| |5.027176|8.106241|7.676527|78.645838|36.858105| |7.232352|13.058278|8.199476|52.755125|13.908200|36.858105| |5.917674|7.258383|5.097339|34.079921|7.729092|12.957252|36.858105| |4.307475|5.121313|4.064877|29.812579|6.692699|8.048474|15.823887|73.516695| |6.773295|6.579598|4.525879|27.685838|5.285089|8.130723|14.454688|15.385240|73.516695| |4.671789|4.417083|3.385825|21.761093|3.970629|5.208562|8.152696|12.988572|23.880202|36.858105| |3.775181|5.179027|4.960344|49.602980|13.808035|7.803548|6.540571|12.588718|8.026230|3.707326|53.358707| |3.055922|3.979971|4.102291|43.096065|7.791130|5.135529|4.460650|8.593513|6.069793|2.946817|19.062143|36.858105| 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|1.840231|2.147134|2.251744|20.057620|2.886221|2.412608|2.273714|4.332072|3.494927|1.829702|4.677201|4.502281|8.519470|5.339815|11.778799|8.300131|9.789617|13.098820|53.358707| |2.052840|2.431737|2.522179|22.895380|3.435719|2.809669|2.655847|5.144792|3.996793|2.080250|5.858661|5.942067|10.551580|7.707483|18.657373|8.332768|9.886508|8.111035|19.109355|36.858105| |2.096714|2.476430|2.550379|22.822103|3.460376|2.863910|2.722056|5.269398|4.104027|2.138205|5.818700|5.540040|9.567822|6.670258|11.310895|5.568413|7.514133|5.441125|11.300864|15.993654|73.516695| |1.830182|2.138565|2.308279|20.755902|2.796050|2.332188|2.136675|3.954510|3.317757|1.714977|4.301092|4.052751|8.444458|4.174966|7.692484|7.635136|11.093779|12.392691|10.520939|5.698100|7.754535|36.858105| |1.615346|1.845252|1.917236|16.449798|2.370148|2.046701|1.963608|3.740293|3.076570|1.636268|3.742907|3.373166|6.203547|3.975759|7.526317|7.527861|10.992682|12.457456|10.434225|5.445835|7.362993|7.488593|36.858105| |1.492928|1.686314|1.738984|14.642977|2.123018|1.863295|1.809074|3.454350|2.861475|1.537508|3.325339|2.915598|5.269958|3.450399|6.228733|5.294229|7.890668|7.469988|9.158127|4.905896|7.080489|5.246569|13.723448|36.858105| |1.360704|1.517906|1.556603|12.846157|1.863547|1.664238|1.630378|3.105876|2.609968|1.415308|2.874991|2.445426|4.381560|2.841984|4.795124|4.002581|6.444301|4.982493|6.153484|3.646846|5.559187|3.989783|7.901996|13.769706|36.858105| |1.323811|1.470414|1.507113|12.347861|1.786068|1.604656|1.573183|2.986141|2.530443|1.374289|2.731853|2.296883|4.117747|2.627390|4.303910|3.711760|6.354550|4.367149|5.069115|3.120732|4.774703|3.717036|6.723990|7.846550|13.676383|36.858105| |1.409290|1.575301|1.621892|13.406398|1.930918|1.721271|1.675421|3.173022|2.680774|1.446165|2.958996|2.511280|4.536745|2.852091|4.699145|4.319328|7.742238|4.993242|5.294214|3.265269|4.879533|4.339912|7.889559|6.928815|8.042037|13.695852|36.858105| |1.558079|1.766460|1.832054|15.495758|2.224790|1.944702|1.871267|3.547251|2.955617|1.577210|3.457825|3.029952|5.549504|3.468494|6.023199|6.108854|10.761747|7.521333|6.870942|4.076991|5.811927|6.148566|13.725231|8.016247|6.940862|7.855185|13.749808|36.858105| |1.202529|1.320792|1.347589|10.854347|1.569623|1.430692|1.412073|2.670996|2.296520|1.256798|2.369509|1.948404|3.475121|2.194194|3.457014|2.873780|5.018244|3.229005|3.925918|2.513383|3.973106|2.878914|4.358640|4.974248|7.495392|12.387277|7.391925|4.943759|36.858105| |1.131722|1.238648|1.269676|10.182149|1.455627|1.330279|1.306514|2.453172|2.135010|1.166338|2.174502|1.782045|3.212162|1.972038|3.095466|2.525654|4.339682|2.903776|3.639742|2.312596|3.715789|2.679504|3.745948|4.373585|6.215105|7.573737|5.264702|4.001240|12.361562|36.858105| |1.172609|1.282288|1.307958|10.457825|1.507173|1.381753|1.363587|2.567416|2.228579|1.220545|2.255049|1.835239|3.277050|2.035182|3.138531|2.633248|4.761619|2.860980|3.416269|2.231860|3.539985|2.643619|3.680833|3.825516|4.942711|7.460310|6.581684|4.453050|12.400015|7.654435|36.858105| |1.178185|1.287962|1.301995|10.409402|1.526368|1.402031|1.400371|2.668024|2.284136|1.261454|2.313295|1.881231|3.300280|2.146736|3.322829|2.674967|4.658662|2.898183|3.654042|2.412774|3.877029|2.525006|3.744330|4.374142|6.213347|7.573448|5.270951|4.002131|12.361551|7.571323|7.654057|36.858105| |6.120250|7.398363|12.633447|48.448096|4.828380|5.015082|3.693476|5.493391|6.228212|2.783224|4.921219|3.218629|6.054466|2.567091|3.152089|2.205801|3.945280|2.011510|2.745019|2.201720|3.949348|2.115784|1.744664|1.591332|1.436085|1.396010|1.498582|1.678269|1.257357|1.194576|1.225550|1.209696|36.858105| |17.587703|8.843769|5.918969|29.287408|4.547444|6.435043|5.901002|7.718241|13.010706|5.136428|4.854121|2.896314|4.875194|2.471105|2.896652|1.959752|3.503081|1.753148|2.436536|2.006401|3.691023|1.743456|1.559670|1.454512|1.327680|1.285722|1.358866|1.495959|1.171090|1.104329|1.137567|1.153225|4.943546|0.500000| |17.587660|8.843262|5.918214|29.283685|4.547183|6.435243|5.902037|7.720095|13.010858|5.136390|4.854064|2.896089|4.874498|2.471476|2.894873|1.999889|3.656544|1.768339|2.405102|1.961068|3.526616|1.767454|1.581306|1.459790|1.337932|1.309583|1.397497|1.538432|1.193614|1.119083|1.169770|1.171890|4.942637|0.303339|0.500000| |17.605352|8.906998|7.289042|31.284083|4.250005|5.434279|4.461861|6.193249|8.712850|3.725315|4.457629|2.759189|4.823968|2.317154|2.776381|1.920503|3.462852|1.731815|2.374030|1.921855|3.482022|1.759978|1.538426|1.423302|1.300826|1.267928|1.349362|1.487905|1.155009|1.092302|1.128722|1.127476|7.209249|0.301779|0.301775|0.500000| |4.645482|4.058737|3.155725|19.701128|3.405616|4.389421|5.956432|9.270673|16.941868|17.662881|4.259653|2.562859|4.093133|2.386299|2.755755|1.862602|3.375567|1.641548|2.267338|1.870802|3.416734|1.577408|1.501717|1.416181|1.311237|1.276890|1.340792|1.453564|1.174772|1.095070|1.144610|1.178369|2.684454|0.145727|0.145699|0.105112|0.500000| |4.045947|3.960453|3.136089|20.774939|3.797455|4.748701|7.204974|12.952942|16.428165|17.641605|4.999958|2.950663|4.567254|2.804024|3.157712|2.078832|3.718007|1.814994|2.543588|2.142123|3.967943|1.712759|1.651025|1.564001|1.437750|1.386488|1.448801|1.578060|1.267806|1.177996|1.223628|1.278773|2.594377|0.126532|0.116696|0.092096|0.298553|0.500000| |4.046523|3.960358|3.135877|20.771012|3.796418|4.747888|7.203789|12.951644|16.428010|17.641407|4.998250|2.949595|4.565683|2.803688|3.154567|2.126946|3.904191|1.831682|2.507027|2.086193|3.762980|1.735442|1.676710|1.570348|1.450679|1.416631|1.496154|1.628409|1.296632|1.195974|1.264230|1.304427|2.594288|0.116711|0.126567|0.092109|0.298554|0.300209|0.500000| |3.668797|4.767034|4.282353|37.612150|9.506939|7.382979|7.626272|17.697983|8.909104|4.237038|25.915795|9.285555|10.797151|7.562679|6.613389|3.978459|7.031191|3.119269|4.353506|3.999351|7.150053|2.857896|2.628439|2.370338|2.071432|1.970421|2.118000|2.440884|1.721249|1.571901|1.638160|1.700601|3.209372|0.098571|0.098558|0.086960|0.096021|0.118611|0.118535|0.500000| |2.517672|3.040627|2.974094|26.633436|4.743273|3.839700|3.841969|8.114876|5.444133|2.833653|9.631360|8.884039|11.024750|17.612779|12.618025|7.195817|12.893714|4.646539|6.107973|5.734464|8.824970|3.814641|3.846498|3.312911|2.802224|2.655002|2.921641|3.515480|2.230994|1.974153|2.096450|2.196934|2.452109|0.067245|0.069022|0.063127|0.068055|0.079504|0.082492|0.206424|0.500000| |2.523614|3.047208|2.975451|26.607625|4.757013|3.855596|3.868425|8.198014|5.475176|2.851747|9.693821|8.873904|10.956844|17.620912|12.617186|5.750511|8.804690|4.352434|6.628855|7.225561|13.033437|3.561268|3.540449|3.236012|2.700827|2.462209|2.599690|3.065338|2.087273|1.890699|1.920871|2.076352|2.451356|0.069173|0.067469|0.063225|0.068419|0.083037|0.080081|0.209528|0.300526|0.500000| |1.753356|2.030178|2.143798|18.863886|2.652171|2.243942|2.105537|3.963494|3.272940|1.714316|4.169219|3.873769|7.489525|4.320979|8.319919|5.889348|7.742280|8.824648|26.051031|9.403732|13.120937|6.973782|6.327614|6.140101|4.296388|3.498030|3.551645|4.401978|2.767330|2.647966|2.396192|2.561682|1.948529|0.047539|0.046551|0.046503|0.043664|0.048706|0.047626|0.079112|0.102341|0.113507|0.500000| |1.801815|2.094188|2.258313|20.040366|2.693456|2.269650|2.082976|3.840795|3.252339|1.683617|4.090035|3.748360|7.672334|3.818793|6.616479|6.857399|11.661570|8.776490|7.628139|4.542896|6.414862|17.622184|6.838021|4.706776|3.810822|3.771248|4.671503|6.755272|2.938941|2.698102|2.783286|2.537239|2.082174|0.047357|0.048734|0.048244|0.043136|0.046343|0.047637|0.075927|0.101357|0.089814|0.140400|0.500000| |1.688104|1.947772|2.102410|18.468512|2.467021|2.096174|1.930169|3.554549|3.034045|1.577316|3.721699|3.385668|6.935295|3.481241|6.169932|5.537547|8.309367|8.829353|9.401579|4.915748|7.073826|17.561201|6.827236|5.318347|4.105344|3.756395|4.216409|5.580182|2.933170|2.821119|2.658837|2.534264|1.958480|0.044912|0.045199|0.045388|0.040566|0.043896|0.044160|0.069461|0.088592|0.085877|0.199435|0.301145|0.500000| |1.999798|2.374204|2.609706|24.301097|3.169247|2.582630|2.313466|4.236544|3.562297|1.816089|4.834553|4.680972|10.584086|4.481878|7.944699|7.084495|10.371928|8.794448|9.676615|5.932272|8.300105|17.573101|5.473466|4.215871|3.314649|3.088346|3.511565|4.653423|2.482173|2.330535|2.304315|2.228419|2.381356|0.052681|0.053158|0.053483|0.046318|0.050285|0.050694|0.086694|0.109990|0.105063|0.182644|0.300973|0.299403|0.500000| |1.507479|1.704256|1.756371|14.805866|2.151077|1.886107|1.831989|3.502100|2.894377|1.554940|3.377091|2.965634|5.348744|3.523311|6.391632|4.974715|7.154477|6.904599|10.565957|5.516557|8.152972|4.893880|8.906007|17.754852|8.978048|5.625591|4.984371|5.674316|4.085047|3.793921|3.212601|3.800162|1.604789|0.041022|0.040722|0.039890|0.039752|0.044232|0.043844|0.066899|0.091267|0.094348|0.209019|0.116479|0.140355|0.114660|0.500000| |1.291441|1.431537|1.463041|11.956683|1.737100|1.564530|1.540570|2.933120|2.480965|1.352350|2.663198|2.235077|3.984794|2.581656|4.249804|3.388922|5.458782|4.086040|5.412720|3.307728|5.225065|3.374466|5.656784|9.016959|17.726798|8.886861|5.679575|4.988527|6.967869|6.529906|4.502743|6.531329|1.354398|0.035176|0.035239|0.034330|0.034903|0.038324|0.038400|0.053601|0.070335|0.069608|0.108432|0.088655|0.097738|0.080479|0.219855|0.500000| |1.369850|1.522567|1.565768|12.813506|1.840285|1.654011|1.612149|3.039687|2.595364|1.402887|2.789385|2.330294|4.205670|2.598679|4.136906|3.754505|7.042416|4.103537|4.441480|2.833164|4.308261|3.776860|5.658797|4.985690|5.677620|8.880838|17.765516|9.029778|6.799368|4.880641|7.590456|4.894631|1.453815|0.036587|0.037918|0.036514|0.036258|0.038844|0.040459|0.055578|0.074980|0.065762|0.083528|0.116844|0.101395|0.087402|0.108134|0.124087|0.500000| |1.635344|1.862838|1.941383|16.518635|2.354610|2.047508|1.954313|3.684584|3.078383|1.632032|3.642065|3.195438|5.914289|3.562141|6.017062|6.399918|12.702645|6.978803|6.257346|3.888533|5.562413|6.439659|8.907271|5.674220|4.990092|5.630214|8.975479|17.746790|4.054199|3.374612|3.927279|3.382203|1.776768|0.043281|0.044990|0.043407|0.041761|0.045007|0.046951|0.070790|0.102014|0.085297|0.110994|0.224445|0.151825|0.137731|0.124268|0.108173|0.220372|0.500000| |1.137174|1.246493|1.285396|10.332155|1.461905|1.332220|1.299095|2.425947|2.122459|1.153712|2.172209|1.786034|3.255151|1.951511|3.073359|2.536760|4.369125|2.963652|3.660750|2.299640|3.679762|2.824403|3.791716|4.255928|5.646698|6.900432|5.341171|4.122658|8.743113|17.551305|6.920463|5.488442|1.214844|0.030735|0.031193|0.030583|0.030128|0.032271|0.032804|0.043317|0.054037|0.051584|0.074613|0.079806|0.084037|0.067722|0.102029|0.154098|0.140086|0.097745|0.500000| |1.067443|1.161395|1.187150|9.436727|1.350151|1.242943|1.225138|2.296375|2.013398|1.104264|2.004904|1.625767|2.920012|1.787834|2.758734|2.223885|3.857528|2.497194|3.165528|2.052282|3.338418|2.329248|3.102662|3.526516|4.675647|5.496742|4.214394|3.315425|8.769624|17.537752|7.064839|6.911944|1.120643|0.028972|0.029379|0.028656|0.028893|0.030971|0.031470|0.040404|0.049915|0.047869|0.064045|0.065397|0.067662|0.057223|0.087606|0.138692|0.114004|0.080332|0.301102|0.500000| |1.135948|1.244403|1.275373|10.244766|1.466220|1.338309|1.314878|2.472129|2.146384|1.172703|2.195401|1.803592|3.249370|2.004332|3.165251|2.539843|4.276909|2.961599|3.824668|2.413941|3.907212|2.696562|3.790975|4.698193|6.794161|6.847249|4.702653|3.810005|8.694822|17.571213|5.513619|6.869740|1.198614|0.030887|0.031102|0.030437|0.030561|0.033034|0.033294|0.044096|0.055178|0.053849|0.078365|0.073700|0.079690|0.065414|0.117190|0.227676|0.115888|0.088491|0.301882|0.302116|0.500000| |1.212132|1.326052|1.346887|10.763629|1.563718|1.435294|1.422789|2.689551|2.322483|1.274857|2.349123|1.905842|3.374621|2.127282|3.252206|2.746081|5.073814|2.891146|3.414432|2.264845|3.577758|2.640884|3.686719|3.703595|4.581006|6.724296|6.687124|4.585220|8.712328|5.510888|17.556810|6.947214|1.256189|0.032615|0.033718|0.032314|0.033143|0.035432|0.036870|0.047619|0.061753|0.055516|0.065498|0.077978|0.072151|0.064273|0.086330|0.113605|0.231553|0.115246|0.140614|0.142949|0.122312|0.500000| |1.101529|1.197144|1.218139|9.654402|1.391214|1.284821|1.272213|2.390405|2.091839|1.150352|2.068286|1.666580|2.969197|1.836045|2.791981|2.297259|4.143356|2.471595|3.019924|1.998288|3.214756|2.305166|3.068428|3.228778|4.073099|5.465621|4.795939|3.555949|8.830221|7.056558|17.555400|7.050782|1.145833|0.029751|0.030556|0.029501|0.030073|0.032057|0.033077|0.041871|0.052469|0.048561|0.059370|0.066880|0.064696|0.056713|0.077905|0.108775|0.148071|0.089194|0.171881|0.215844|0.143299|0.302374|0.500000| |1.176480|1.288184|1.321986|10.589631|1.509982|1.380721|1.352352|2.530844|2.210373|1.204217|2.245613|1.832732|3.309214|2.004499|3.099226|2.631898|4.783160|2.896492|3.407561|2.206263|3.487895|2.763256|3.690045|3.705023|4.583292|6.729247|6.686534|4.588343|8.712286|6.942490|17.555129|5.510557|1.244612|0.031602|0.032567|0.031562|0.031419|0.033425|0.034581|0.044986|0.057094|0.052161|0.066801|0.082200|0.077921|0.066486|0.086293|0.113616|0.230637|0.115074|0.206526|0.174163|0.140578|0.300826|0.302346|0.500000| |1.184345|1.295905|1.309056|10.482649|1.540754|1.413655|1.413694|2.699573|2.302836|1.272619|2.342905|1.909735|3.343183|2.194503|3.417194|2.696372|4.590597|2.955187|3.841378|2.531877|4.101528|2.534908|3.788769|4.698223|6.790631|6.846057|4.706679|3.810345|8.694910|6.870786|5.513552|17.571663|1.214281|0.032317|0.032615|0.031452|0.032985|0.036014|0.036427|0.047905|0.061707|0.059635|0.075400|0.069320|0.071143|0.062408|0.117421|0.227725|0.116128|0.088664|0.140156|0.170202|0.204420|0.140625|0.143245|0.122308|0.500000| |1.106731|1.202341|1.213822|9.619385|1.406846|1.301723|1.302664|2.472370|2.138863|1.185169|2.113717|1.701115|2.986677|1.916848|2.918361|2.325272|4.079743|2.493583|3.174986|2.122284|3.455461|2.224306|3.101729|3.526678|4.674595|5.496692|4.217898|3.316056|8.769926|6.911015|7.066041|17.537327|1.133280|0.030125|0.030626|0.029487|0.030883|0.033348|0.034034|0.043229|0.054518|0.051734|0.062422|0.062328|0.062268|0.055211|0.087702|0.138692|0.114249|0.080471|0.140890|0.207478|0.170131|0.174383|0.215682|0.142917|0.302098|0.500000| |1.222086|1.336931|1.344805|10.751563|1.592175|1.463944|1.470963|2.819432|2.394676|1.326794|2.427958|1.969038|3.418138|2.272751|3.488688|2.815524|4.980253|2.953968|3.686473|2.477357|3.961989|2.536123|3.789641|4.257936|5.646294|6.902056|5.353360|4.125074|8.744056|5.488758|6.919037|17.553256|1.242638|0.033204|0.033882|0.032368|0.034330|0.037337|0.038312|0.049893|0.065585|0.060925|0.070482|0.071256|0.069267|0.062453|0.102324|0.154189|0.140837|0.098170|0.122500|0.140894|0.140161|0.206635|0.171656|0.140634|0.301921|0.301075|0.500000| |6.060146|6.485323|8.838890|38.497566|4.200984|4.494970|3.465097|5.168386|6.015721|2.722339|4.421269|2.900435|5.391734|2.367141|2.918586|2.071545|3.756526|1.887416|2.544598|2.021252|3.591269|1.985843|1.657155|1.510641|1.373664|1.345493|1.448156|1.612075|1.218057|1.155737|1.195183|1.171914|17.559678|0.130973|0.145273|0.211202|0.073987|0.069355|0.071274|0.081733|0.063938|0.062537|0.050058|0.054951|0.051114|0.061349|0.042054|0.035973|0.039288|0.047607|0.032662|0.030205|0.032089|0.034107|0.031100|0.033753|0.032549|0.030584|0.033490|0.500000| |4.575093|5.559604|8.865604|48.805109|4.462251|4.286322|3.239274|4.991907|5.357146|2.461470|4.737937|3.238588|6.334215|2.571682|3.224666|2.279546|4.057401|2.104900|2.863963|2.272086|4.050526|2.257952|1.812608|1.645882|1.480018|1.437930|1.547706|1.741279|1.290838|1.230766|1.257358|1.233720|17.576785|0.108337|0.108335|0.142057|0.065590|0.064586|0.064585|0.084468|0.067606|0.067524|0.056818|0.061685|0.058221|0.071421|0.046078|0.038684|0.041658|0.051330|0.034925|0.032000|0.034304|0.035680|0.032594|0.035625|0.034388|0.032068|0.035077|0.302795|0.500000| 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