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InChI=1/C25H34N4O2S/c1-6-12-29(5)23(31)15(2)18-9-10-25(4)13-19-21(16(3)20(25)22(18)30)28-24(32-19)27-17-8-7-11-26-14-17/h6-8,11,14-16,18,20,22,30H,1,9-10,12-13H2,2-5H3,(H,27,28)/t15-,16-,18-,20+,22-,25+/m0/s1/f/h27H C[C@@H]1c2c(sc(n2)Nc3cccnc3)C[C@@]4([C@H]1[C@H]([C@@H](CC4)[C@H](C)C(=O)N(C)CC=C)O)C C01[X(C25H34N4O2S1)] 192 C01 552 C=CCN(C(=O)[C@H]([C@@H]1CC[C@]2([C@@H]([C@H]1O)[C@H](C)c1c(C2)sc(n1)Nc1cccnc1)C)C)C C=CCN(C(=O)[C@H]([C@@H]1CC[C@]2([C@@H]([C@H]1O)[C@H](C)c1c(C2)sc(n1)N[C]1[CH][CH][CH][N][CH]1)C)C)C C[C@@H]([C@@H]1CC[C@]2(C)Cc3sc(N[C]4[CH][CH][CH][N][CH]4)nc3[C@@H](C)[C@@H]2[C@H]1O)C(=O)N(C)CC=C InChIKey=XOPOJMZFSZNXLT-WOHOODEXSA-N InChI=1S/C25H34N4O2S/c1-6-12-29(5)23(31)15(2)18-9-10-25(4)13-19-21(16(3)20(25)22(18)30)28-24(32-19)27-17-8-7-11-26-14-17/h6-8,11,14-16,18,20,22,30H,1,9-10,12-13H2,2-5H3,(H,27,28)/t15-,16-,18-,20+,22-,25+/m0/s1 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1308.90 1327.32 1380.42 1408.41 1426.93 1433.42 1437.14 1452.31 1466.94 1510.70 1539.79 1543.15 1550.66 1566.07 1571.57 1587.03 1601.90 1615.34 1626.18 1628.02 1646.51 1655.58 1659.76 1660.87 1680.26 1704.10 1711.91 1724.21 1744.68 1752.70 1758.47 1771.75 1794.30 1797.06 1808.02 1833.20 1840.36 1856.86 1879.31 1920.82 1921.74 1940.43 1947.58 1961.78 1977.51 1997.13 2015.80 2039.34 2056.83 2065.94 2075.48 2090.58 2092.53 2121.71 2125.04 2132.65 2168.34 2180.09 2186.75 2189.98 2195.95 2204.26 2220.29 2242.71 2245.13 2255.18 2257.19 2258.12 2265.97 2285.31 2292.43 2298.77 2341.37 2352.65 2359.97 2361.33 2362.94 2365.68 2372.81 2376.44 2381.42 2382.43 2390.70 2393.85 2397.35 2407.12 2522.21 2568.05 2606.53 2620.28 2699.30 2744.76 4583.87 4591.19 4600.65 4609.98 4613.61 4618.14 4622.29 4628.00 4630.18 4634.62 4649.93 4653.08 4662.93 4670.80 4691.48 4699.94 4711.13 4716.39 4720.92 4746.09 4755.62 4766.46 4779.35 4782.93 4791.92 4820.93 4827.93 4849.42 4863.91 4868.35 4893.36 4896.47 5511.09 5965.08 0.605784 0.635828 0.636773 0.541093 -1730.910870 -1730.880825 -1730.879881 -1730.975561 3.209123D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2021 DUDE C[C@@H]1c2c(sc(n2)Nc3cccnc3)C[C@@]4([C@H]1[C@H]([C@@H](CC4)[C@H](C)C(=O)N(C)CC=C)O)C C43548405 RHF 6-31G(d) (6D,10F) C1 454.240248 |X|Y|Z| 42.318710 36.867054 143.241128 60.684745 20 6 7 16 16 3 1 |36.858105| |12.391628|36.858105| |9.110972|17.572768|0.500000| |7.541294|12.660270|0.254625|36.858105| |5.295274|7.595363|0.166502|14.271206|36.858105| |3.881779|4.759170|0.117666|7.525633|10.859890|388.023441| |4.502430|5.301155|0.137534|8.692032|7.822393|77.423831|36.858105| |6.213540|7.626367|0.197114|13.733010|8.225583|52.719129|14.926682|53.358707| |3.613241|3.964250|0.107671|5.440493|5.037814|49.635547|13.944213|11.175699|53.358707| |2.929993|3.152335|0.084658|4.105073|4.133955|43.184270|7.732385|7.164301|18.259495|36.858105| |2.778345|2.882439|0.075686|3.645199|3.732747|37.128998|5.890198|6.007916|10.542973|13.736935|36.858105| 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|1.899600|2.072472|0.058998|1.873938|1.872163|11.599410|1.577136|2.294422|1.952561|1.325084|1.254997|1.168904|1.147635|1.628972|1.285661|2.056354|2.257588|2.399719|0.069133|2.793533|0.072292|3.416363|0.100472|3.052481|2.570602|4.175900|0.114421|3.573482|5.924718|10.236965|10.492207|6.011151|12.643794|36.858105| |1.751684|1.878370|0.053650|1.700613|1.685304|10.553741|1.449755|2.108026|1.810487|1.231787|1.169990|1.092761|1.073201|1.520417|1.196283|1.824038|1.995545|2.128785|0.061709|2.423097|0.062896|2.842141|0.084090|2.553726|2.224914|3.330769|0.093988|2.913326|4.278685|7.322341|7.365351|4.976692|7.611136|14.448721|36.858105| |4.875881|6.542501|0.220592|4.762674|4.161235|22.239155|3.232724|5.286115|3.694956|2.298855|2.091234|1.836305|1.762213|2.547631|2.131631|4.238846|4.999619|7.875173|0.206650|13.449906|0.258083|8.064891|0.209287|5.111094|4.543589|6.666224|0.223316|5.042831|4.668138|6.599846|6.018446|5.067229|3.315820|2.882338|2.543821|73.516695| |5.651828|6.039218|0.126136|5.621784|6.084835|29.549376|3.714685|5.649003|4.034843|2.636904|2.610204|2.271419|2.058731|2.813367|2.303767|7.616701|12.371792|7.449660|0.196169|4.842837|0.121860|4.363493|0.120656|4.911732|7.696771|3.228396|0.083450|2.925610|2.852733|4.742116|3.633692|2.614206|2.330332|1.999344|1.801402|6.840264|36.858105| |17.605800|8.673550|0.174905|6.670635|5.220638|27.545153|4.274157|7.462374|4.696458|2.884341|2.821837|2.367778|2.115293|2.906359|2.437773|4.657449|5.697599|6.538785|0.186723|4.372378|0.109975|3.518485|0.099730|3.363316|4.093229|2.797430|0.077643|2.516369|2.437779|3.936100|3.234902|2.489502|2.067013|1.819230|1.678795|7.228291|6.912690|0.500000| |17.546677|8.808655|0.219367|5.512048|4.232177|22.897641|3.631511|6.427882|4.140460|2.528861|2.405135|2.054158|1.883743|2.633581|2.207118|3.895519|4.836271|6.738089|0.217577|4.915613|0.117139|3.831935|0.112441|3.356204|3.795571|3.086675|0.089141|2.674019|2.664580|4.175394|3.631805|2.926818|2.276193|1.999374|1.853012|9.217329|4.937606|0.301637|0.500000| |17.582796|8.816385|0.220362|6.960998|4.809744|27.319326|4.850158|9.446449|5.460077|3.167821|2.985772|2.457736|2.213764|3.097804|2.658298|3.930137|4.323035|5.404703|0.145709|4.149745|0.108773|3.208106|0.088996|2.934286|3.286844|2.683476|0.076993|2.454192|2.300137|3.687016|3.060789|2.413575|1.946784|1.749597|1.627099|7.456686|4.465071|0.302167|0.301221|0.500000| |3.685754|3.881984|0.108043|5.001059|4.351271|37.649153|9.612210|10.556927|25.986661|9.147988|6.445656|4.531511|4.081198|6.138833|6.302851|3.242424|2.875552|3.035181|0.075209|2.782106|0.083498|2.297290|0.059908|2.233133|2.353079|2.088382|0.058940|2.110140|1.798896|3.005366|2.309565|1.753005|1.505762|1.406434|1.311239|4.763343|2.794933|0.096173|0.086842|0.118381|0.500000| |3.046083|3.068997|0.079098|3.867546|3.889939|36.592878|5.948197|6.358451|9.603509|8.906291|17.717044|8.876501|5.663684|6.741299|5.669741|3.109715|2.715233|2.612106|0.066036|2.312795|0.067772|2.012739|0.053085|2.061397|2.258951|1.804195|0.049526|1.822026|1.601581|2.732696|2.055160|1.524720|1.366615|1.268844|1.183692|3.811112|2.838477|0.087677|0.072359|0.091624|0.173709|0.500000| |2.188996|2.230063|0.058612|2.659671|2.779477|25.359621|3.591661|4.061719|5.640667|5.656398|8.878918|17.739169|8.898714|7.755805|5.045009|2.409168|2.115348|2.006889|0.051488|1.841013|0.053994|1.660772|0.043850|1.722534|1.851813|1.524571|0.041628|1.563098|1.379020|2.389133|1.768571|1.298907|1.194099|1.120667|1.050152|3.047943|2.186821|0.062788|0.054146|0.064010|0.104964|0.211990|0.500000| |1.886850|1.977650|0.053246|2.334680|2.456116|22.461033|3.123721|3.538499|4.990369|5.041141|5.673510|8.901268|17.710417|12.724168|5.918260|2.163861|1.882850|1.807680|0.046174|1.718162|0.051173|1.563233|0.040887|1.614375|1.684706|1.469037|0.040190|1.537577|1.328504|2.315648|1.693274|1.239563|1.145678|1.087612|1.019538|2.862042|1.875174|0.052838|0.047407|0.054776|0.092412|0.123992|0.213966|0.500000| |2.481763|2.757633|0.077202|3.425652|3.478260|33.574135|5.356340|5.623400|9.855157|8.939228|5.677968|5.041958|5.906182|12.666242|17.714572|2.830455|2.392840|2.410682|0.059566|2.359852|0.073299|2.047153|0.052301|2.045233|2.074588|1.937815|0.053883|2.062279|1.683997|2.880970|2.120876|1.572914|1.398631|1.328366|1.234734|3.959242|2.246369|0.066167|0.061388|0.073226|0.168061|0.124405|0.109085|0.129716|0.500000| |3.898562|4.802257|0.109900|5.753307|8.909642|44.654760|4.376502|5.894389|4.627306|3.125205|3.027785|2.657258|2.453607|3.397105|2.786602|17.527294|8.823474|5.469750|0.124094|4.524440|0.132851|4.131737|0.102143|5.142881|6.665929|3.266814|0.082083|3.281234|2.805834|4.850050|3.378480|2.355795|2.173384|1.917385|1.709964|6.114717|7.376003|0.115540|0.093874|0.095688|0.083820|0.087676|0.069629|0.061660|0.075514|0.500000| |3.854430|5.260759|0.127487|6.087712|8.970573|41.835638|4.357462|6.057716|4.597581|3.013252|2.772812|2.437574|2.325192|3.332837|2.777166|17.552728|8.699332|6.424157|0.134820|6.258084|0.208129|5.534101|0.123836|6.913727|7.152392|4.326335|0.105930|4.555433|3.449221|5.881191|3.971284|2.745853|2.469441|2.180965|1.913202|7.702639|5.543357|0.105753|0.095109|0.094628|0.083820|0.077947|0.062736|0.058444|0.078281|0.305108|0.500000| |3.204406|4.091690|0.105905|3.987072|4.636618|25.163421|2.994652|4.292920|3.394078|2.263310|2.111415|1.910159|1.848688|2.640226|2.143610|6.575038|6.596851|5.600078|0.132315|6.755914|0.197212|8.827647|0.174500|17.567665|8.842585|6.740286|0.141712|7.014944|5.301404|9.280463|5.500465|3.504287|3.308771|2.821371|2.376041|8.248762|4.446236|0.086945|0.085095|0.077979|0.064323|0.059313|0.049956|0.047471|0.061067|0.155514|0.244637|0.500000| |2.931990|3.489797|0.090794|3.207993|3.508771|19.704533|2.452826|3.560084|2.851396|1.917842|1.821979|1.664757|1.604321|2.263694|1.813813|4.619701|5.434138|4.815247|0.128873|5.504327|0.139042|8.843772|0.214831|17.573949|8.864738|6.826401|0.139538|5.800233|6.794234|12.388557|6.995904|4.076712|4.249586|3.368878|2.762548|7.515526|4.125039|0.080705|0.081042|0.070817|0.055067|0.051679|0.044113|0.041588|0.051298|0.117476|0.143558|0.305715|0.500000| |3.931377|4.461603|0.106751|3.854523|4.106111|21.608894|2.739725|4.104725|3.117363|2.068886|2.003866|1.800473|1.690273|2.346886|1.893641|5.510990|8.868368|6.762145|0.203396|5.693837|0.131104|6.828617|0.208159|8.900879|17.502672|4.520405|0.108766|3.751085|4.213644|6.946008|5.277305|3.545189|3.306626|2.658987|2.314360|7.759341|7.332788|0.114326|0.108880|0.089629|0.060631|0.058396|0.048090|0.043492|0.052581|0.141153|0.142400|0.174150|0.217097|0.500000| |3.420638|4.007163|0.095779|3.887237|4.594671|24.653658|2.899000|4.150876|3.278188|2.219484|2.158358|1.953858|1.839254|2.547670|2.043182|7.073408|8.838158|5.485139|0.140928|4.852430|0.126325|5.505728|0.142444|8.856404|17.516499|4.033938|0.095321|3.747945|3.694361|6.501830|4.388063|2.894174|2.826562|2.372076|2.066731|6.465838|7.010433|0.100431|0.089887|0.081122|0.062291|0.062365|0.052142|0.047360|0.056413|0.203756|0.187962|0.215096|0.213568|0.304156|0.500000| |2.401495|2.904299|0.084888|2.756279|2.842455|17.452425|2.302429|3.308476|2.784375|1.860526|1.698223|1.561752|1.556841|2.273664|1.833439|3.131693|3.141679|3.376127|0.086841|4.575182|0.137288|5.404477|0.123335|4.661921|3.427342|8.821862|0.219044|17.559024|6.880169|11.499668|6.702291|4.322401|3.902358|3.785133|3.085132|7.692855|2.514951|0.062194|0.066695|0.061673|0.054395|0.046743|0.040633|0.040425|0.054014|0.077132|0.101618|0.140296|0.126296|0.087033|0.086230|0.500000| |2.526835|3.098325|0.086559|2.998535|3.249147|19.518239|2.454383|3.485826|2.911864|1.960985|1.807218|1.662170|1.645869|2.383540|1.916432|3.844700|3.796205|3.786419|0.095297|4.995702|0.151050|6.487793|0.138265|6.734086|4.427172|8.736784|0.174276|17.643143|6.983941|13.369953|6.356301|3.858608|3.790362|3.433897|2.790708|7.395205|2.934401|0.066850|0.069015|0.063827|0.056016|0.049934|0.043373|0.042700|0.055744|0.095214|0.131357|0.228733|0.185602|0.106924|0.113204|0.303444|0.500000| |2.897458|3.729126|0.109018|3.619735|3.805242|22.504634|2.910988|4.203461|3.411985|2.237725|2.011249|1.820704|1.807182|2.660196|2.185857|4.213981|4.036241|4.385621|0.105390|6.427013|0.226322|6.751397|0.138020|5.803165|4.191227|8.778592|0.212296|17.549946|5.514393|8.890072|5.650680|3.847039|3.265992|3.010183|2.540803|9.620777|3.043780|0.074233|0.078351|0.073810|0.065696|0.055274|0.046895|0.046353|0.064717|0.098782|0.145165|0.191709|0.138991|0.100629|0.102988|0.302423|0.300287|0.500000| |2.586483|2.769899|0.079958|2.338229|2.238820|13.322294|1.866004|2.816957|2.275140|1.507196|1.425287|1.303444|1.261196|1.786735|1.431870|2.422885|2.833492|3.266761|0.100738|3.789378|0.090267|4.492978|0.151686|3.537788|3.118180|4.869992|0.148386|3.573541|5.730323|7.872275|12.536931|17.599090|7.410683|5.682463|5.100218|7.659979|2.512543|0.067307|0.079457|0.064674|0.046078|0.040566|0.034645|0.032858|0.040959|0.061059|0.069017|0.085457|0.100921|0.093874|0.075390|0.096753|0.089765|0.088534|0.500000| |2.461854|2.723526|0.080962|2.347554|2.250373|13.562913|1.905264|2.859699|2.335086|1.543838|1.441540|1.319619|1.289346|1.845508|1.483156|2.401254|2.696473|3.135048|0.091634|3.881639|0.096492|4.496279|0.136008|3.448001|2.906809|5.683378|0.194240|4.245521|6.370921|8.457701|12.247135|17.530617|6.519590|6.164306|5.334074|8.118599|2.329371|0.063061|0.073959|0.062652|0.047236|0.040619|0.034841|0.033572|0.042904|0.059944|0.070082|0.087040|0.096562|0.083215|0.070797|0.121992|0.101229|0.103585|0.301882|0.500000| |3.145983|3.547977|0.105248|2.900211|2.737508|15.811848|2.224147|3.417293|2.665013|1.736222|1.620674|1.465463|1.417257|2.023847|1.642519|2.956736|3.496863|4.324061|0.131451|5.573913|0.126070|6.602284|0.224077|4.451707|3.756052|7.296239|0.256262|4.701595|6.990147|8.645173|12.309963|17.679304|5.651831|4.547366|3.885669|12.417465|2.939055|0.079482|0.096479|0.077482|0.053817|0.046053|0.038626|0.036636|0.047290|0.072085|0.085132|0.106495|0.119156|0.109467|0.087174|0.122229|0.110850|0.117684|0.303585|0.300492|0.500000| |2.146005|2.298005|0.064379|2.022547|2.004732|12.151441|1.656721|2.441189|2.031336|1.370802|1.308643|1.211376|1.176021|1.656699|1.311702|2.226984|2.556302|2.729481|0.081977|3.073086|0.076054|3.839552|0.123543|3.401588|2.969152|4.207698|0.113821|3.322621|5.853954|9.303137|12.524660|7.325624|17.574586|8.916458|7.249135|5.623607|2.299230|0.057563|0.063924|0.053951|0.040745|0.037139|0.032388|0.030863|0.037332|0.057668|0.064104|0.082725|0.105208|0.089755|0.074764|0.090866|0.089099|0.079716|0.236950|0.167443|0.151451|0.500000| |2.089117|2.291301|0.063463|2.064726|2.099994|12.758929|1.699269|2.471479|2.074675|1.409592|1.344591|1.249514|1.217791|1.717573|1.355946|2.392144|2.697101|2.768630|0.080554|3.166189|0.080173|4.173858|0.126742|3.950480|3.270452|4.747147|0.117823|3.886826|7.580550|14.594406|12.569514|5.695729|17.658201|8.946170|5.970231|5.473833|2.375259|0.056481|0.060769|0.052463|0.041184|0.037979|0.033374|0.032004|0.038609|0.062397|0.070392|0.096909|0.131214|0.096293|0.083974|0.105589|0.109629|0.089478|0.151716|0.135903|0.129248|0.302090|0.500000| |1.852771|2.046265|0.058392|1.875311|1.888745|11.786405|1.592351|2.300694|1.974100|1.343332|1.267393|1.183079|1.167252|1.662933|1.311222|2.076304|2.237398|2.360314|0.066733|2.786406|0.073644|3.405075|0.096326|3.081677|2.544041|4.341874|0.117180|3.922954|6.127856|11.372999|9.225438|5.217451|8.677590|17.676934|9.160607|5.044587|1.961024|0.049222|0.053591|0.047599|0.039351|0.035423|0.031434|0.030751|0.037769|0.053777|0.061990|0.081062|0.094499|0.071572|0.065685|0.120048|0.105477|0.090033|0.129316|0.153366|0.115880|0.172232|0.208927|0.500000| |1.620679|1.736263|0.049768|1.588259|1.575213|9.979902|1.373633|1.986585|1.727005|1.179456|1.119226|1.049157|1.034493|1.467720|1.151447|1.691127|1.824172|1.939718|0.055695|2.201579|0.057985|2.529467|0.073424|2.295217|2.010179|2.969147|0.084310|2.693459|3.657800|6.388249|5.878540|4.079966|5.465005|9.094366|17.711209|4.110936|1.652234|0.043122|0.047368|0.042158|0.034772|0.031352|0.028003|0.027362|0.033078|0.044179|0.049372|0.060312|0.068336|0.057479|0.052282|0.080629|0.071791|0.065965|0.113606|0.125335|0.092443|0.142972|0.129197|0.218222|0.500000| |1.757208|1.858704|0.052937|1.670363|1.645423|10.281769|1.420028|2.072900|1.774499|1.206258|1.150155|1.073276|1.050161|1.482765|1.166481|1.775349|1.962573|2.100191|0.061707|2.348454|0.060311|2.724319|0.082321|2.446785|2.178331|3.075851|0.087290|2.649631|3.847064|6.459563|6.791274|4.865869|6.896387|9.082197|17.681621|4.414161|1.794425|0.046901|0.052058|0.045297|0.035817|0.032445|0.028718|0.027711|0.033335|0.046326|0.051169|0.062576|0.073123|0.063833|0.056116|0.076332|0.070509|0.065204|0.150318|0.139897|0.106354|0.217104|0.151214|0.173457|0.289248|0.500000| |4.877056|6.643656|0.256402|5.022295|4.224099|23.143510|3.489483|5.797858|4.004982|2.448998|2.192135|1.912386|1.842732|2.689904|2.275288|4.046231|4.464315|6.684421|0.166764|9.715071|0.244615|6.063273|0.153398|4.312974|3.916657|5.491179|0.184215|4.635617|3.966983|5.812939|5.096923|4.264752|2.914605|2.615017|2.341916|35.842671|3.531825|0.110035|0.139925|0.122135|0.081351|0.062042|0.049225|0.046542|0.066756|0.091421|0.115044|0.114510|0.100531|0.102849|0.090214|0.113953|0.106251|0.145408|0.102538|0.112396|0.153013|0.077266|0.075472|0.072280|0.060031|0.063328|0.500000| 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