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Cc1cc[nH+]c(c1)N[C@H](c2ccc3c(c2)OCO3)c4c(c(sc4NC(=O)c5ccco5)C)C C01[X(C25H24N3O4S1)] 165 C01 547 Cc1cc[nH+]c(c1)N[C@@H](c1c(sc(c1C)C)NC(=O)c1ccco1)c1ccc2c(c1)OCO2 O=C(C1=[CH][CH]=CO1)NC1=[C]([C](=C(S1)C)C)[C@@H]([C]1[CH][CH][C]2[C]([CH]1)OCO2)[NH][C]1[CH][C]([CH]=CN1)C C[C]1[CH][C](NC=C1)N[C@H]([C]2[CH][CH][C]3OCO[C]3[CH]2)c4c(C)c(C)sc4NC(=O)c5occc5 InChIKey=IFJNMGFUPYWNMV-HSZRJFAPSA-N InChI=1S/C25H24N3O4S/c1-14-8-9-26-21(11-14)27-23(17-6-7-18-20(12-17)32-13-31-18)22-15(2)16(3)33-25(22)28-24(29)19-5-4-10-30-19/h4-12,23,26-27H,13H2,1-3H3,(H,28,29)/t23-/m1/s1 InChI=1/C25H24N3O4S/c1-14-8-9-26-21(11-14)27-23(17-6-7-18-20(12-17)32-13-31-18)22-15(2)16(3)33-25(22)28-24(29)19-5-4-10-30-19/h4-12,23,26-27H,13H2,1-3H3,(H,28,29)/t23-/m1/s1/f/h28H 3583.1266978252 -1820.7907829 1-A 15117.0276 121 426 547 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1342.74 1364.31 1374.68 1395.99 1415.78 1434.87 1441.96 1459.30 1489.04 1496.81 1500.91 1519.73 1527.54 1586.14 1588.55 1591.03 1619.82 1620.93 1637.40 1640.30 1669.89 1682.77 1687.57 1698.61 1733.13 1739.65 1745.78 1758.53 1771.49 1812.01 1813.64 1820.35 1864.42 1876.14 1884.37 1914.54 1926.42 1954.59 1964.29 1989.43 2016.70 2041.10 2059.95 2069.30 2113.11 2155.46 2171.82 2194.31 2229.91 2235.60 2253.72 2259.50 2269.53 2281.29 2309.47 2328.08 2330.92 2338.90 2343.64 2358.82 2363.41 2369.00 2376.44 2411.32 2437.59 2453.25 2459.65 2467.22 2589.18 2600.94 2601.65 2615.86 2623.87 2635.40 2671.35 2708.95 4604.78 4630.23 4632.27 4672.55 4713.70 4720.66 4721.37 4724.66 4743.14 4764.86 4775.63 4815.24 4872.95 4874.62 4903.51 4912.96 4940.50 4949.37 4969.33 4990.41 5021.22 5265.31 5475.57 5527.09 0.488803 0.517255 0.518200 0.424756 -1820.301980 -1820.273528 -1820.272583 -1820.366027 3.134127D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE 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|3.352640|3.953511|3.439117|3.592181|6.001980|0.116384|5.599612|5.117814|8.960996|7.451421|0.161699|13.828727|36.858105| |2.986352|3.320114|2.931256|2.982897|4.677411|0.091321|4.065417|3.972863|6.039225|4.944406|0.118749|7.835857|13.554798|36.858105| |2.755919|2.942830|2.566187|2.560897|3.939739|0.076786|3.428519|3.474470|5.105548|4.452867|0.112736|6.926842|8.071969|13.994383|36.858105| |2.779000|2.948704|2.523368|2.505427|3.889733|0.075502|3.478109|3.564551|5.325920|5.080944|0.133377|8.041561|6.984482|7.942924|13.735777|36.858105| |3.044652|3.333390|2.803612|2.810787|4.506020|0.086993|4.231913|4.258408|6.865914|7.607376|0.198376|13.514132|7.890917|6.749052|7.921540|13.994326|36.858105| |2.451665|2.521304|2.183555|2.147865|3.254027|0.063457|2.823670|2.933574|4.215129|3.852806|0.105411|5.192743|4.692274|5.412886|8.544391|14.123299|7.796668|73.516695| |2.262144|2.309875|2.037752|2.005356|2.992670|0.058683|2.527317|2.614203|3.694419|3.194167|0.085877|4.202099|4.214530|5.352295|8.576070|8.575935|5.355099|23.971800|36.858105| |2.425325|2.514795|2.228877|2.205144|3.301565|0.064701|2.779750|2.851057|4.035759|3.398953|0.088790|4.666807|5.198647|7.774648|14.113152|8.543416|5.407112|14.907484|13.496649|73.516695| |2.799900|3.313730|2.974727|3.228008|5.629046|0.116460|5.215347|4.313993|10.795848|12.501017|0.251157|7.431915|5.308156|3.977831|3.742037|4.307838|6.005391|6.185567|2.903646|5.327902|36.858105| |2.585483|2.961999|2.668056|2.835971|4.713615|0.096623|4.181535|3.695099|7.479878|7.312346|0.202038|5.107885|3.873776|3.140010|3.082695|3.610499|4.789502|5.531867|2.589214|4.589943|13.128917|36.858105| |2.194270|2.479108|2.298494|2.463357|4.006277|0.084291|3.358049|2.968797|5.755309|5.058183|0.134175|4.000404|3.254650|2.745421|2.710076|3.100392|3.848437|4.907630|2.353358|4.146003|8.165842|14.099488|36.858105| |2.049200|2.337893|2.214637|2.424049|3.979662|0.086471|3.239071|2.776466|5.643874|4.707964|0.114245|3.987858|3.427254|2.905163|2.804059|3.089022|3.696989|4.830914|2.381163|4.285342|7.446970|7.460027|11.027902|388.023441| |2.426459|2.848130|2.654707|2.938618|5.058142|0.109724|4.323686|3.537186|8.394874|7.452195|0.156662|5.975785|4.925988|3.848736|3.564947|3.910856|4.960003|5.725509|2.784978|5.170479|14.112793|8.192073|7.675355|78.363778|36.858105| |2.345329|2.761797|2.626298|2.947646|5.057484|0.112337|4.151679|3.363357|7.705863|6.060765|0.127064|5.755632|5.491081|4.334855|3.809882|3.895872|4.597628|5.639676|2.854909|5.504478|7.619186|5.139614|4.947538|50.155036|13.504306|53.358707| |2.380375|2.860721|2.819161|3.283874|5.727487|0.134645|4.392725|3.414417|7.804553|5.194068|0.112160|4.852009|5.108671|4.053785|3.403329|3.322964|3.787722|4.874142|2.540901|5.005713|5.700024|4.155287|3.978218|37.162555|7.771668|19.177037|36.858105| |2.571588|3.184863|3.222167|3.928159|7.213820|0.184258|5.222580|3.801822|9.245458|5.316991|0.116775|4.546939|4.699617|3.655750|3.071052|3.025841|3.500657|4.470046|2.320441|4.545332|5.578569|4.179220|3.900632|33.723481|6.677435|11.448189|15.692014|73.516695| |2.133929|2.505397|2.505792|2.878461|4.738955|0.109452|3.508566|2.876435|5.671069|3.866258|0.088163|3.924419|4.416273|3.856541|3.225006|3.016064|3.235402|4.531921|2.450772|4.905793|4.048767|3.191216|3.130764|28.552718|5.116065|10.884273|12.995052|14.513899|36.858105| |2.034062|2.378641|2.445970|2.835355|4.512567|0.105329|3.181745|2.644839|4.841784|3.196111|0.075448|3.227320|3.679565|3.330511|2.793194|2.577321|2.712097|3.951557|2.175325|4.366274|3.241956|2.668358|2.619485|22.802724|3.836546|7.040853|7.454430|11.420020|14.168581|36.858105| |1.820289|2.076232|2.115683|2.382483|3.671800|0.082755|2.634248|2.277416|3.942567|2.714748|0.065415|2.831385|3.229095|3.101213|2.663958|2.425469|2.473873|3.798195|2.137739|4.293270|2.759033|2.329676|2.314271|19.991062|3.227182|5.725546|5.195791|7.857829|8.595213|13.309692|36.858105| |1.794926|2.029689|2.023425|2.242202|3.484100|0.077183|2.584750|2.257958|3.958438|2.840442|0.068003|3.038859|3.439246|3.369246|2.944293|2.679765|2.702303|4.201669|2.371727|4.753373|2.940383|2.467095|2.470514|21.822950|3.523208|6.452238|5.372344|7.534328|8.810964|8.614417|14.176685|36.858105| |1.955267|2.237913|2.200743|2.451730|3.924837|0.087322|2.983025|2.553504|4.765379|3.475867|0.080762|3.716152|4.157153|3.890653|3.364590|3.116378|3.226692|4.760138|2.617742|5.230621|3.689430|2.979986|2.975931|27.390614|4.668053|9.612117|7.850046|9.592136|14.089536|8.603773|8.616417|14.240413|73.516695| |1.948923|2.151682|2.013185|2.130550|3.350645|0.070118|2.731626|2.493439|4.404547|3.691461|0.102536|3.087726|2.602672|2.275297|2.278992|2.586011|3.073214|4.250796|2.067194|3.588946|5.009175|7.391915|12.638978|48.361942|4.819786|4.915284|3.077256|5.421141|2.558400|2.212979|1.996727|2.117048|4.388658|36.858105| |2.789844|3.113685|2.733201|2.806279|4.505465|0.088976|4.035569|3.841072|6.560076|6.147191|0.208317|4.486337|3.438026|2.857324|2.857581|3.384902|4.424765|5.331764|2.478194|4.326514|7.302969|12.625162|7.549707|33.702459|5.073309|5.109865|3.247211|5.956494|2.617222|2.268136|2.007511|2.098352|4.366522|6.082810|36.858105| |17.558987|8.931405|6.777600|4.674374|5.508814|0.093009|4.312375|5.941270|4.656371|3.135718|0.096217|2.941009|2.864793|2.568624|2.402760|2.447730|2.682873|3.906781|2.029157|3.812186|2.576341|2.441201|2.093345|13.771906|2.243641|2.924992|2.182221|4.211986|1.959788|1.878501|1.685662|1.657695|3.195396|1.888741|2.674610|0.500000| |17.621198|8.848342|5.540087|4.200379|5.456437|0.092247|4.723197|7.269527|5.223232|3.718114|0.116993|3.648582|3.503890|3.149393|2.984264|3.074247|3.375163|4.840416|2.475459|4.659659|2.911792|2.706822|2.272850|14.910770|2.485808|3.234343|2.359469|4.454154|2.108126|1.983178|1.787508|1.785454|3.478025|2.017610|2.973690|0.300644|0.500000| |17.561089|8.929680|6.795332|4.688736|5.519112|0.093241|4.310282|5.935286|4.646385|3.127874|0.092434|3.116039|3.196818|2.940524|2.697254|2.648556|2.814940|4.188966|2.222991|4.288814|2.521455|2.311381|1.995031|13.486042|2.236204|3.000847|2.257287|4.297553|2.065514|1.993213|1.800207|1.766946|3.381820|1.779710|2.444069|0.302287|0.300714|0.500000| |6.961877|8.727038|17.768518|9.078047|7.802206|0.128085|4.938674|5.623981|5.015316|3.052831|0.086802|2.835415|2.931651|2.586235|2.298538|2.250594|2.451693|3.527167|1.872685|3.623075|2.550175|2.331520|2.043949|14.028256|2.310878|3.124573|2.457906|4.922011|2.233398|2.210978|1.942445|1.851128|3.527980|1.821287|2.402501|0.191413|0.139649|0.192071|0.500000| |4.092474|5.620230|8.928790|17.777507|12.566257|0.229423|5.756845|4.991632|5.980845|3.322492|0.089034|2.969464|3.122099|2.660341|2.297951|2.233827|2.468822|3.449497|1.831225|3.572619|2.870499|2.555729|2.276552|16.164692|2.691176|3.723339|3.105000|6.635971|2.788893|2.827055|2.375475|2.196579|4.202594|1.994775|2.503675|0.108545|0.095911|0.108924|0.213270|0.500000| |6.999731|8.975405|5.610310|4.989446|7.795432|0.127546|8.875853|17.797235|9.594820|6.955753|0.233899|6.283262|5.470499|4.279229|3.890647|4.157683|5.125893|6.008970|2.926935|5.593108|4.555154|3.938748|3.093404|20.139456|3.612333|4.576903|3.270827|6.227651|2.762401|2.498416|2.187389|2.210062|4.469489|2.591699|4.221288|0.152214|0.221331|0.152480|0.123366|0.108313|0.500000| |3.295772|4.324075|4.143836|5.042148|10.731258|0.246848|9.551477|5.750677|25.773907|9.090077|0.183963|6.204689|5.812251|4.092990|3.440916|3.516862|4.360166|5.042888|2.531640|4.926352|7.723229|5.304612|4.349656|32.517522|6.986907|9.200948|7.549682|18.430938|4.986135|4.172558|3.255092|3.227706|7.036423|3.296870|4.364935|0.082872|0.089656|0.082963|0.093782|0.121415|0.143283|0.500000| |3.438232|4.248037|3.848062|4.197023|7.285566|0.143438|6.546130|5.446885|10.194058|6.864228|0.147452|8.943384|17.747855|8.934590|5.727569|5.012110|5.619064|6.600323|3.445027|7.426627|5.025129|3.673825|3.131114|23.880186|4.823959|7.671009|5.878198|10.038977|5.045505|4.274071|3.587120|3.677072|7.861407|2.513337|3.243475|0.081644|0.096167|0.091678|0.089653|0.101053|0.147903|0.192712|0.500000| |2.825378|3.122780|2.841641|2.903749|4.444413|0.087595|3.679438|3.579739|5.267938|4.033716|0.098437|5.595100|8.786975|17.748963|8.948732|5.640153|4.889737|7.771642|4.643371|12.180260|3.365670|2.721554|2.432061|18.525311|3.345744|5.255428|3.803712|6.138005|3.831695|3.442426|3.278632|3.510484|6.905247|2.049890|2.490540|0.067792|0.081111|0.079154|0.070630|0.073135|0.103206|0.102113|0.214235|0.500000| |2.906965|3.133202|2.638437|2.632226|4.180571|0.080914|3.887457|3.950749|6.281184|7.043685|0.206385|8.750835|5.607957|4.888380|5.639490|8.979507|17.727919|12.285694|4.664443|7.785508|6.189345|5.464817|4.278410|27.309070|4.862643|5.706005|3.429139|5.728914|2.908336|2.458807|2.247776|2.444928|5.148693|3.438273|5.283896|0.072622|0.090229|0.073643|0.064554|0.064546|0.132900|0.111569|0.123273|0.106467|0.500000| |2.235819|2.232458|1.965289|1.909022|2.803724|0.054625|2.349773|2.478666|3.360360|2.851023|0.078345|3.609744|3.618521|4.455943|6.377671|6.378120|4.459335|16.566826|17.670298|16.569489|2.577854|2.344741|2.132815|15.124960|2.448305|3.382433|2.252492|3.719150|2.176435|1.964563|1.932159|2.111423|4.080982|1.902934|2.295708|0.055890|0.068430|0.061501|0.050645|0.048502|0.077160|0.063718|0.084553|0.111713|0.112204|0.500000| |2.021019|2.076877|1.861695|1.851075|2.764162|0.054854|2.301479|2.336653|3.395718|2.911204|0.077516|3.703194|3.711829|4.574216|6.567239|6.568804|4.577733|16.551966|17.631001|16.552281|2.746625|2.472960|2.299734|16.813018|2.703498|3.802247|2.470290|3.963627|2.418198|2.143937|2.139628|2.409218|4.696569|2.037519|2.334857|0.050915|0.060699|0.055164|0.047723|0.047406|0.071505|0.065797|0.086501|0.114088|0.114642|0.297148|0.500000| |2.165532|2.493773|2.364859|2.605752|4.322595|0.094320|3.519644|2.979419|6.155192|5.009862|0.110253|5.249163|5.163169|4.403685|3.977008|4.017523|4.509691|5.904762|3.032779|5.838031|6.010969|4.434787|4.412037|44.669076|9.225652|25.987296|9.474789|10.846843|7.714852|4.999886|4.378754|5.337337|15.094884|3.360970|3.355824|0.055154|0.061350|0.057115|0.058187|0.067652|0.083972|0.140974|0.140603|0.109731|0.113414|0.072279|0.084180|0.500000| |2.091415|2.472198|2.606979|3.094866|4.891492|0.117532|3.299670|2.709539|4.879242|3.094709|0.073936|3.038351|3.432779|3.063191|2.571463|2.390702|2.538519|3.677155|2.015956|4.026990|3.091529|2.578341|2.512776|21.278973|3.543959|6.120184|6.475266|11.653565|8.839109|17.816165|8.455797|5.858140|10.440124|2.140492|2.224098|0.053898|0.055923|0.056988|0.065569|0.087724|0.069721|0.117946|0.112932|0.087950|0.064437|0.051130|0.054736|0.115907|0.500000| |1.705995|1.927019|1.981240|2.216917|3.337748|0.074669|2.366152|2.077879|3.460213|2.378071|0.058311|2.474233|2.805604|2.742171|2.386476|2.170846|2.193870|3.448976|1.959669|3.919530|2.396704|2.065257|2.053981|17.353169|2.736922|4.636205|4.070173|6.495254|5.852262|8.468475|17.814040|8.815858|10.448359|1.802487|1.810043|0.044100|0.046357|0.047202|0.051133|0.062127|0.055319|0.078184|0.085951|0.081486|0.055760|0.049739|0.054558|0.097729|0.192990|0.500000| |1.672014|1.863089|1.844364|2.012944|3.085276|0.067319|2.309815|2.060079|3.507533|2.574357|0.062564|2.791722|3.120768|3.164621|2.852960|2.593939|2.561020|4.152245|2.380479|4.732687|2.670551|2.284787|2.303912|20.111247|3.153294|5.523514|4.286061|6.187438|6.046240|5.823492|8.610137|17.835451|16.543531|2.003754|1.962523|0.043001|0.046474|0.045856|0.047210|0.054680|0.056611|0.077803|0.089893|0.091848|0.064735|0.058851|0.068324|0.130291|0.123171|0.195274|0.500000| |1.967293|2.173759|2.049307|2.170557|3.387226|0.070842|2.726417|2.492624|4.304543|3.475479|0.098432|2.857098|2.436966|2.124912|2.108428|2.364774|2.796574|3.884685|1.905460|3.329986|4.493299|6.474798|8.863345|38.704600|4.208141|4.421616|2.878026|5.225177|2.399304|2.111825|1.894739|1.977648|4.050121|17.567559|5.997193|0.053532|0.056202|0.049657|0.051645|0.056662|0.071167|0.089387|0.066256|0.053587|0.086014|0.049188|0.051830|0.082852|0.057564|0.047841|0.051776|0.500000| |1.776593|1.956178|1.852944|1.970779|3.077478|0.065089|2.461781|2.238790|3.934760|3.220738|0.087467|2.783895|2.409430|2.137431|2.137692|2.388031|2.766567|3.959819|1.956970|3.403805|4.272555|5.550850|8.862763|48.376283|4.435581|4.734785|2.986267|5.185869|2.535218|2.200895|2.005428|2.135683|4.401099|17.596644|4.554837|0.047837|0.050799|0.045512|0.046877|0.051823|0.064063|0.083333|0.065036|0.054054|0.084138|0.050003|0.054194|0.091789|0.058840|0.050383|0.056463|0.302569|0.500000| |1.915942|2.080585|1.924393|2.004709|3.114350|0.064238|2.562675|2.401122|4.065260|3.489050|0.099480|3.007105|2.515217|2.232738|2.281434|2.632489|3.108840|4.413944|2.124606|3.624552|4.513464|6.527621|8.863431|38.343530|4.203875|4.417820|2.759580|4.815952|2.338624|2.034158|1.858971|1.981075|4.072534|17.572981|6.079785|0.051612|0.055694|0.048619|0.048592|0.051928|0.070479|0.082550|0.066413|0.055652|0.099254|0.054557|0.058249|0.085773|0.054485|0.046852|0.052611|0.301121|0.302588|0.500000| |3.137597|3.569423|3.113593|3.189089|5.133314|0.099548|4.643434|4.437286|7.258407|6.208078|0.221733|4.339400|3.413812|2.801759|2.739323|3.156873|4.061862|4.928703|2.333377|4.143656|6.500801|8.823190|5.875658|29.409195|4.595987|4.831169|3.207615|6.105203|2.580132|2.269961|1.988630|2.045630|4.220263|4.902308|17.534954|0.084389|0.091938|0.074776|0.075193|0.078022|0.132741|0.130561|0.091764|0.068515|0.127823|0.060603|0.060582|0.086805|0.062786|0.050016|0.052774|0.143371|0.107532|0.130940|0.500000| |2.475853|2.706273|2.424468|2.483017|3.885792|0.077565|3.334998|3.204247|5.224782|4.577155|0.146343|3.603316|2.889184|2.475926|2.497812|2.921106|3.635907|4.752253|2.242594|3.874322|5.454422|8.872397|7.194651|31.209607|4.262279|4.430029|2.852734|5.213411|2.354432|2.065863|1.848692|1.930354|3.966114|7.099428|17.621403|0.067059|0.072857|0.060852|0.060260|0.062625|0.096025|0.099955|0.076350|0.060910|0.119220|0.058222|0.059402|0.082437|0.056373|0.046648|0.050525|0.207193|0.140570|0.209767|0.303303|0.500000| 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