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COCCNC(=O)[C@@H](c1ccc2c(c1)cccn2)N(Cc3ccco3)C(=O)c4c(c(ns4)C(=O)N)N C01[X(C24H24N6O5S1)] 174 C01 592 COCCNC(=O)[C@H](N(C(=O)c1snc(c1N)C(=O)N)Cc1ccco1)c1ccc2c(c1)cccn2 COCCNC(=O)[C@H](N(C(=O)[C@@H]1SN[C@@H]([C@H]1N)C(=O)N)Cc1ccco1)C1=C[C@H]2[C@@H](C=C1)NCC=C2 COCCNC(=O)[C@H](N(Cc1occc1)C(=O)[C@@H]2SN[C@@H]([C@H]2N)C(N)=O)C3=C[C@@H]4C=CCN[C@@H]4C=C3 InChIKey=JHRSCCZRDOAKQZ-OYQCXUJZSA-N InChI=1S/C24H32N6O5S/c1-34-11-9-28-23(32)20(15-6-7-17-14(12-15)4-2-8-27-17)30(13-16-5-3-10-35-16)24(33)21-18(25)19(22(26)31)29-36-21/h2-7,10,12,14,17-21,27,29H,8-9,11,13,25H2,1H3,(H2,26,31)(H,28,32)/t14-,17+,18+,19-,20+,21+/m0/s1 InChI=1/C24H32N6O5S/c1-34-11-9-28-23(32)20(15-6-7-17-14(12-15)4-2-8-27-17)30(13-16-5-3-10-35-16)24(33)21-18(25)19(22(26)31)29-36-21/h2-7,10,12,14,17-21,27,29H,8-9,11,13,25H2,1H3,(H2,26,31)(H,28,32)/t14-,17+,18+,19-,20+,21+/m0/s1/f/h28H,26H2 4084.6112826665 -2021.3241574 1-A 20094.9881 133 459 592 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|2.671272|4.921250|2.759780|2.719339|4.368200|3.260950|5.121294|3.809366|0.107235|5.111406|4.532894|5.133300|7.896585|13.448584|7.642803|36.858105| |2.349340|4.252346|2.414999|2.361317|3.655901|2.735065|4.444017|3.074883|0.084922|3.960666|3.827295|4.592412|6.980078|7.962204|5.133271|14.040823|36.858105| |2.169571|3.969334|2.314782|2.296284|3.508124|2.684946|4.489388|2.961612|0.079000|3.863318|4.067307|5.345707|8.380208|6.998431|4.603010|7.996376|13.446624|36.858105| |2.208019|4.129653|2.459902|2.498053|3.850700|3.036405|5.152129|3.348400|0.086211|4.574314|5.247442|7.978059|14.051771|7.871970|5.152744|6.828642|7.956297|14.737698|53.358707| |2.564816|5.446423|3.161546|3.914930|7.185286|7.671661|11.891197|12.980564|0.251469|7.731079|6.281923|4.417800|3.771230|4.024080|5.382583|3.202287|2.691134|2.645689|4.075755|53.358707| |2.457136|5.258473|3.038202|3.859672|6.626977|6.567543|11.195043|7.574225|0.181432|4.992581|4.412412|3.375366|2.942885|3.095562|3.890901|2.591579|2.237174|2.202203|3.330029|17.543278|36.858105| |2.542348|5.441050|2.997535|3.708857|6.259130|5.364665|8.495678|6.056744|0.175433|4.140196|3.511957|2.827377|2.586808|2.806056|3.515256|2.436545|2.097362|2.020707|2.977949|10.331144|12.721705|36.858105| |2.255178|4.677600|2.533262|2.993911|4.808885|3.905994|6.367430|4.400091|0.130575|3.336444|2.900019|2.429497|2.267954|2.456338|2.975915|2.192957|1.912247|1.834989|2.666869|7.265612|7.327964|14.203345|36.858105| |2.386233|4.924064|2.578291|2.974117|4.668711|3.539340|5.656315|3.835210|0.119469|2.985691|2.568756|2.195448|2.094507|2.299518|2.764646|2.098681|1.830801|1.735512|2.486379|5.671829|5.131648|8.558093|13.226081|36.858105| |2.852943|6.085421|3.115384|3.655217|5.827383|4.217640|6.484682|4.392923|0.142025|3.297523|2.770707|2.341284|2.236392|2.483305|3.045041|2.252296|1.943595|1.833002|2.629494|6.013675|5.321204|8.755735|8.605723|14.243823|36.858105| |3.021149|6.692471|3.560932|4.467454|7.662759|5.882344|8.687379|6.056598|0.192796|4.101078|3.376090|2.745328|2.560940|2.833336|3.588395|2.487567|2.123960|2.020754|2.948899|8.261976|7.818128|14.099045|8.641512|8.628822|14.148340|73.516695| |2.301612|4.723651|2.670899|3.122573|5.461338|5.078998|8.036596|7.945685|0.198999|6.524236|5.383925|4.157906|3.731625|4.053397|5.244048|3.306504|2.776935|2.698975|4.092312|18.490361|7.904410|6.227676|5.163802|4.015865|3.994175|8.765245|36.858105| |2.371340|4.797095|2.641481|2.986496|5.238247|4.532975|6.890028|7.073973|0.208383|6.347466|4.861555|3.974294|3.826507|4.431614|5.866689|3.711339|3.030764|2.845624|4.199530|11.334795|5.741389|5.352908|4.725807|3.952654|3.958404|8.240465|15.885751|73.516695| |1.963138|3.955841|2.259082|2.608158|4.302085|3.892188|6.665752|5.137756|0.128761|4.688169|4.457373|3.683896|3.264211|3.351970|3.943011|2.821110|2.472618|2.463659|3.739816|10.625119|6.297215|4.971279|4.545267|3.488096|3.307932|6.884381|12.949690|14.563081|36.858105| |1.770542|3.502225|1.974744|2.223212|3.576553|3.080105|5.261392|3.886252|0.103098|3.691551|3.519956|3.102386|2.869871|2.960587|3.340418|2.598887|2.319044|2.295371|3.403147|6.970188|4.534725|4.029550|4.015624|3.196992|2.941360|5.788304|7.560275|11.719883|13.931848|36.858105| |1.589128|3.120992|1.779005|1.995445|3.122750|2.671344|4.721189|3.180321|0.082992|3.081581|3.097283|2.808890|2.565543|2.557404|2.784954|2.268300|2.079922|2.101892|3.126616|5.515901|3.792927|3.330753|3.342312|2.715539|2.502725|4.875346|5.123811|7.919441|8.313102|13.098217|36.858105| |1.593142|3.146297|1.820544|2.064737|3.204744|2.790191|5.084904|3.233670|0.081811|3.134113|3.279986|2.948946|2.604212|2.530830|2.747481|2.209867|2.038190|2.095134|3.170590|5.694291|3.977897|3.315086|3.219527|2.603397|2.439531|4.845399|4.882519|7.157543|7.751549|8.195340|14.836678|53.358707| |1.817710|3.656597|2.143311|2.495978|3.962737|3.628669|6.736104|4.284633|0.102731|4.041046|4.307049|3.620890|3.049519|2.952560|3.318972|2.482489|2.243945|2.311278|3.577763|8.297266|5.553558|4.121313|3.726356|2.930892|2.819026|5.873122|6.698012|8.672231|10.978030|7.478802|7.833831|15.830502|388.023441| |1.426139|2.764414|1.566521|1.728648|2.657939|2.212833|3.904524|2.567405|0.068448|2.520827|2.530357|2.368857|2.219388|2.213539|2.353061|2.019919|1.885021|1.901414|2.777551|4.209181|2.956728|2.720163|2.804985|2.368907|2.170719|4.109165|3.744069|6.196818|5.108541|7.296758|12.693223|10.750056|35.032647|36.858105| |1.402397|2.700190|1.515128|1.655030|2.545911|2.087358|3.629161|2.434209|0.066233|2.398104|2.359840|2.228677|2.136836|2.165322|2.292758|2.011219|1.877621|1.869777|2.689478|3.893160|2.720029|2.583908|2.707876|2.335727|2.129447|3.962642|3.500941|6.081322|4.472575|6.472568|8.073715|7.418647|28.304787|15.815829|73.516695| |1.324754|2.559757|1.460613|1.609119|2.436362|2.020233|3.623647|2.279589|0.060309|2.247036|2.302046|2.178990|2.026588|1.989543|2.089447|1.821072|1.721688|1.756743|2.571293|3.682124|2.636585|2.411596|2.471222|2.112437|1.949963|3.686457|3.114490|5.105728|4.073343|5.061476|7.939316|9.557268|31.172249|14.221459|15.086246|53.358707| |1.755435|3.435952|1.902260|2.103693|3.378897|2.812834|4.687978|3.550220|0.099199|3.389708|3.112895|2.805207|2.706518|2.881403|3.236788|2.613142|2.322078|2.244616|3.243820|5.905094|3.885764|3.752296|3.904656|3.243783|2.943954|5.579129|6.267999|11.771703|7.817458|14.096023|7.686241|7.228550|34.944193|6.234015|11.985734|5.926228|53.358707| |17.620538|16.881357|5.852729|4.365652|5.665177|3.238090|4.990138|2.982240|0.091618|2.813352|2.436224|2.253545|2.324407|2.640711|2.956355|2.589746|2.271589|2.071130|2.838563|3.368295|2.384386|2.525194|2.277594|2.458631|2.943829|5.371519|2.259925|4.196048|1.927579|1.755746|1.568967|2.122477|12.537783|1.415234|2.490026|1.783283|2.397266|0.500000| |17.515133|16.469999|7.203647|4.728192|5.459644|3.136310|5.032231|2.749187|0.080681|2.624903|2.362804|2.201903|2.229498|2.442892|2.674784|2.357337|2.117775|1.984673|2.752951|3.142106|2.245900|2.312772|2.070402|2.187937|2.582068|4.821493|2.073647|3.756422|1.799146|1.630019|1.479142|2.027930|12.020176|1.334590|2.328784|1.699043|2.191429|0.299859|0.500000| |17.514143|16.461386|7.206981|4.752353|6.072492|3.462177|5.371566|3.130862|0.092944|3.112316|2.736519|2.577421|2.688941|3.039001|3.313021|2.971018|2.614687|2.394119|3.286496|3.451916|2.372107|2.408745|2.137224|2.225355|2.612258|4.969265|2.297189|4.236314|1.960277|1.770584|1.589725|2.168239|12.908600|1.427912|2.498386|1.804643|2.390157|0.299645|0.299525|0.500000| |7.306758|16.540042|17.507524|8.870718|9.612193|5.074620|7.968347|4.016140|0.110999|3.973626|3.590598|3.254107|3.192150|3.450297|3.876014|3.090850|2.704475|2.597882|3.765541|4.254088|2.897743|2.793245|2.372486|2.378343|2.809070|5.713561|2.671391|4.728020|2.261317|1.978123|1.783769|2.485849|15.283243|1.571325|2.702388|1.993952|2.591180|0.147760|0.176615|0.217602|0.500000| |7.214989|16.517750|17.496057|8.887558|7.700688|4.226183|7.037687|3.314314|0.092239|3.098047|2.862797|2.588732|2.497111|2.646845|2.955682|2.417692|2.165028|2.097063|3.020011|3.734956|2.695438|2.664929|2.295551|2.345839|2.789152|5.533980|2.348710|4.105205|2.033145|1.795074|1.638092|2.290196|13.934246|1.454563|2.499526|1.860545|2.352125|0.146788|0.214253|0.173858|0.300086|0.500000| |4.262388|10.267683|8.889980|17.644634|12.593153|7.424401|13.804006|4.696279|0.119130|4.169554|3.963226|3.332449|2.987776|3.072455|3.575715|2.627768|2.320578|2.308157|3.473265|5.184555|3.745616|3.429125|2.784603|2.697501|3.198825|6.934480|3.018338|5.026890|2.579324|2.187690|1.992615|2.847883|18.121405|1.723150|2.909235|2.201361|2.777620|0.099997|0.111845|0.112622|0.214676|0.212854|0.500000| |4.820461|12.865642|8.912770|17.544225|12.399730|6.390861|10.448234|4.426793|0.122098|3.641852|3.263526|2.760284|2.559640|2.727909|3.238603|2.404423|2.107510|2.046124|3.003450|5.008740|3.856892|3.864410|3.142353|3.188926|4.002076|8.560237|2.961512|5.013379|2.508335|2.155564|1.943198|2.732941|17.105068|1.691309|2.880966|2.148522|2.785102|0.116838|0.125735|0.116233|0.174036|0.216028|0.301803|0.500000| |5.225431|13.869816|7.282926|9.124262|26.080476|9.399776|10.877998|7.523082|0.243894|5.743559|4.349580|3.531306|3.393627|3.937078|5.259360|3.366614|2.764163|2.582392|3.776172|6.826482|4.578364|4.644504|3.643798|3.659985|4.701576|10.640546|4.024991|7.195328|3.112809|2.632168|2.265265|3.106174|19.687367|1.941608|3.344106|2.402996|3.463294|0.133575|0.118125|0.136412|0.182041|0.145442|0.180656|0.207173|0.500000| |2.478460|5.115277|3.215118|3.836433|6.388830|6.540032|12.803587|6.987067|0.140593|8.836645|17.754317|9.014830|5.621348|4.935439|5.666759|3.611003|3.161818|3.379746|5.763595|9.072050|4.877740|3.668520|2.991615|2.601369|2.788272|6.121887|5.298258|7.930977|4.620024|3.550319|3.208845|4.804232|34.695398|2.586669|4.210249|3.245214|4.141994|0.063960|0.063062|0.070804|0.094770|0.078671|0.115086|0.093126|0.114161|0.500000| |2.190356|4.274830|2.650867|2.871577|4.447926|3.813832|6.958849|4.073308|0.096042|5.597883|8.965052|17.740141|8.889056|5.616838|4.937302|4.183752|4.013088|4.918944|10.032090|5.164315|3.041788|2.547498|2.218193|2.003810|2.116876|4.365644|3.584043|5.987679|3.350543|2.872796|2.694581|3.927097|24.751666|2.299571|3.813033|2.932727|3.502943|0.056673|0.056299|0.064605|0.081301|0.066533|0.085162|0.070115|0.084196|0.215055|0.500000| |3.314541|6.605235|3.569003|3.722584|6.808514|5.098342|7.117487|7.030147|0.228763|9.002764|5.627202|4.935060|5.596821|8.849960|17.708260|7.008327|4.687683|3.979975|5.679554|6.845320|3.800121|3.640133|3.122171|2.977133|3.318779|6.809082|5.043087|10.818716|3.731848|3.244598|2.667204|3.512684|21.683714|2.281652|4.011775|2.740506|4.439206|0.090201|0.078066|0.097953|0.106481|0.082434|0.094773|0.090708|0.157578|0.124240|0.107254|0.500000| |2.810901|5.115002|2.777286|2.701836|4.353657|3.164758|4.885521|3.715356|0.109549|4.663139|3.927843|4.154496|5.615988|8.813716|6.966728|17.703096|8.971624|5.644888|6.707334|4.232320|2.555184|2.468510|2.242155|2.180737|2.349842|4.544025|3.238020|6.653190|2.728858|2.542416|2.195596|2.876589|16.747965|1.968017|3.520734|2.402635|3.558966|0.077218|0.068061|0.086834|0.085269|0.067335|0.071050|0.067005|0.096104|0.089594|0.096141|0.210180|0.500000| |2.227424|3.958622|2.219780|2.144375|3.267648|2.410214|3.931666|2.675578|0.075009|3.288985|3.154556|3.649110|5.010949|5.628817|4.129891|8.950291|17.733762|8.810630|7.758242|3.231370|2.016006|1.918792|1.771699|1.713648|1.811975|3.468230|2.460981|4.791983|2.217034|2.113616|1.908502|2.530208|14.323488|1.755581|3.135533|2.190208|2.918406|0.060456|0.056101|0.068885|0.068469|0.055859|0.058254|0.053752|0.069139|0.074616|0.091396|0.110300|0.213454|0.500000| |1.974932|3.576956|2.086666|2.059642|3.085474|2.349124|3.984121|2.545260|0.068077|3.189104|3.390319|4.323129|5.880681|5.014205|3.652741|5.679230|8.824369|17.684371|12.840605|3.155230|1.970306|1.817505|1.666387|1.581494|1.660889|3.225844|2.365598|4.396931|2.204032|2.080984|1.937099|2.633246|14.929233|1.777837|3.113638|2.258201|2.774819|0.052491|0.050769|0.060326|0.064623|0.053256|0.057780|0.051465|0.062903|0.081217|0.117190|0.090412|0.124057|0.213552|0.500000| |2.157475|4.507720|2.608086|3.210036|5.231457|4.926229|8.921062|5.593448|0.137078|4.214576|3.951509|3.131795|2.724008|2.804724|3.387843|2.378966|2.090185|2.078377|3.141494|12.428225|17.672899|9.102923|6.950149|4.669331|4.472574|10.272545|7.339864|9.282714|7.218800|5.138528|4.436814|6.524225|49.108091|3.354922|5.347873|4.078882|5.675004|0.058384|0.055406|0.058158|0.069723|0.065541|0.088308|0.089509|0.101106|0.123119|0.080300|0.091145|0.064811|0.052598|0.052137|0.500000| |2.554462|5.556744|3.315164|4.420717|7.347673|7.590203|14.683906|6.984921|0.160919|4.753143|4.391153|3.351417|2.872834|2.966021|3.663924|2.479575|2.161160|2.148745|3.268929|12.490321|17.692592|8.941178|5.734552|4.467299|4.869207|12.687653|5.776573|8.036516|4.893424|3.704395|3.263247|4.786755|34.382155|2.615163|4.268961|3.257722|4.370792|0.067784|0.065463|0.068068|0.086727|0.082188|0.122535|0.124188|0.132367|0.140481|0.085075|0.097832|0.067410|0.054098|0.053622|0.305086|0.500000| |2.010507|4.098708|2.243856|2.614225|4.127385|3.390559|5.692045|3.847107|0.110600|3.061630|2.736638|2.325203|2.165838|2.314293|2.743669|2.075858|1.830701|1.769167|2.571897|6.580728|6.352211|8.835272|17.793909|8.442143|5.857366|10.459394|5.003463|8.008631|4.846946|4.475172|3.770311|4.865805|28.327685|3.164013|5.403888|3.765112|5.879319|0.056287|0.051663|0.053432|0.059102|0.057041|0.068860|0.075382|0.085784|0.078887|0.059614|0.078861|0.058592|0.047234|0.044872|0.192951|0.138944|0.500000| |2.196269|4.427841|2.304902|2.590152|3.962641|2.960092|4.800678|3.183758|0.098305|2.588668|2.260703|1.971057|1.899886|2.079522|2.447226|1.929932|1.700558|1.609103|2.285338|4.652032|4.028877|5.836352|8.435687|17.802677|8.835814|10.450472|3.397438|6.064059|3.057913|2.908341|2.514277|3.248720|18.511616|2.251307|3.998197|2.745945|4.108098|0.063490|0.056403|0.056959|0.059339|0.058997|0.065707|0.077017|0.086327|0.063299|0.050353|0.073304|0.055954|0.044611|0.041007|0.106037|0.099829|0.192944|0.500000| |3.151524|6.718674|3.302895|3.756444|5.779132|3.921462|6.005354|3.932887|0.128131|3.062409|2.579469|2.213710|2.142196|2.391608|2.899203|2.201781|1.904521|1.784556|2.537745|5.098229|4.263576|6.025605|5.817328|8.619465|17.835350|16.485035|3.398741|6.118492|2.842624|2.561710|2.210639|2.939363|17.546995|1.946812|3.414735|2.399850|3.519007|0.092233|0.079028|0.078375|0.081249|0.082465|0.089149|0.116503|0.133279|0.071395|0.055687|0.088746|0.064375|0.049649|0.045038|0.101061|0.113367|0.123121|0.195231|0.500000| |1.333277|2.584995|1.486510|1.647040|2.483789|2.075807|3.774725|2.316418|0.060488|2.282419|2.377730|2.243971|2.054283|1.992905|2.092966|1.807370|1.711321|1.761850|2.603686|3.766607|2.714618|2.432276|2.456889|2.087828|1.941760|3.708667|3.112301|4.988217|4.095634|4.765170|7.486575|11.024580|34.253317|9.340374|10.822471|26.091195|5.338704|0.036455|0.034979|0.037053|0.041420|0.038719|0.046323|0.044859|0.049562|0.069470|0.062256|0.055516|0.048357|0.044237|0.046235|0.086637|0.069223|0.075973|0.054993|0.048754|0.500000| |1.245220|2.390785|1.360336|1.486714|2.234864|1.831519|3.276683|2.048951|0.054665|2.029105|2.072294|1.983886|1.867023|1.835924|1.911081|1.701396|1.621012|1.651493|2.395265|3.241924|2.327939|2.165049|2.232641|1.943259|1.795473|3.357948|2.712435|4.538206|3.397952|4.141548|5.746613|6.999407|25.380511|9.465835|13.622770|26.075069|5.155544|0.034287|0.032677|0.034639|0.037914|0.035496|0.041453|0.040576|0.045136|0.059196|0.054649|0.051425|0.045960|0.042396|0.043630|0.072357|0.059225|0.068981|0.052076|0.045450|0.307263|0.500000| |1.888417|3.697382|2.026837|2.229501|3.636946|3.001971|4.879087|3.909285|0.112612|3.744452|3.303794|2.963084|2.917464|3.205358|3.672633|2.916563|2.538158|2.406259|3.450393|6.286133|3.977796|3.929813|4.020930|3.417392|3.153833|5.976519|6.930672|15.262421|7.168465|9.497179|5.715721|5.999975|31.482432|4.743111|9.056898|4.861078|26.061641|0.052861|0.047699|0.052608|0.056477|0.050714|0.059448|0.059891|0.077282|0.087500|0.074009|0.105274|0.082216|0.064939|0.060069|0.113149|0.090868|0.118378|0.087648|0.077192|0.091503|0.088353|0.500000| 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