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Cc1cc(c(c(c1)C)NC(=O)CSC2=C([C@@H](C3=C(CCCC3=N2)[O-])c4ccco4)C#N)C C01[X(C25H24N3O3S1)] 162 C01 532 N#CC1=C(SCC(=O)Nc2c(C)cc(cc2C)C)N=C2C(=C([O-])CCC2)[C@H]1c1ccco1 N#C[C]1[C]([N][C]2[C]([C](=O)CCC2)[C@H]1C1=[CH][CH]=CO1)SCC(=O)N[C]1[C]([CH][C]([CH][C]1C)C)C C[C]1[CH][C](C)[C](NC(=O)CS[C]2[N][C]3CCCC(=O)[C]3[C@H]([C]2C#N)c4occc4)[C](C)[CH]1 InChIKey=OTFIHZQLGPXAMZ-JOCHJYFZSA-N InChI=1S/C25H24N3O3S/c1-14-10-15(2)24(16(3)11-14)28-21(30)13-32-25-17(12-26)22(20-8-5-9-31-20)23-18(27-25)6-4-7-19(23)29/h5,8-11,22H,4,6-7,13H2,1-3H3,(H,28,30)/t22-/m1/s1 InChI=1/C25H24N3O3S/c1-14-10-15(2)24(16(3)11-14)28-21(30)13-32-25-17(12-26)22(20-8-5-9-31-20)23-18(27-25)6-4-7-19(23)29/h5,8-11,22H,4,6-7,13H2,1-3H3,(H,28,30)/t22-/m1/s1/f/h28H 3377.4761147675 -1746.1794569 1-A 15019.1217 118 414 532 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1810.47 1828.47 1845.94 1851.69 1857.83 1897.80 1915.67 1918.90 1941.62 1962.35 1993.48 2005.18 2012.47 2031.25 2051.73 2083.32 2094.73 2121.55 2133.03 2170.19 2193.99 2215.51 2246.82 2247.77 2250.55 2264.13 2272.38 2292.42 2321.44 2328.39 2333.95 2342.96 2349.23 2354.00 2355.87 2361.89 2371.54 2374.73 2402.70 2453.41 2513.74 2523.93 2581.34 2583.39 2606.96 2733.20 2800.94 3650.22 4576.86 4578.03 4594.89 4597.46 4620.40 4624.95 4646.06 4656.11 4670.07 4677.73 4693.14 4701.40 4705.09 4718.37 4719.79 4722.40 4735.96 4804.68 4808.81 4811.77 4921.65 4957.95 4990.73 5237.62 0.476303 0.504817 0.505761 0.412718 -1745.703154 -1745.674640 -1745.673696 -1745.766739 3.120678D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE Cc1cc(c(c(c1)C)NC(=O)CSC2=C([C@@H](C3=C(CCCC3=N2)[O-])c4ccco4)C#N)C C02310444 RHF 6-31G(d) (6D,10F) C1 446.153839 |X|Y|Z| 49.788315 55.307808 97.371283 64.483449 25 6 7 8 16 21 2 1 1 |36.858105| |12.602347|36.858105| |7.556992|13.737185|36.858105| |5.002827|7.859462|13.728093|36.858105| |4.427018|6.823706|7.948279|13.644364|36.858105| |4.998809|7.855124|6.866851|7.862826|13.669107|36.858105| |7.553516|13.753051|8.009645|6.872062|7.953835|13.710271|36.858105| |3.787405|5.014052|4.447620|4.995388|7.529083|12.621886|7.586292|36.858105| |3.328828|4.523646|5.161817|7.851608|13.415527|7.801558|5.146816|6.577639|53.358707| |2.886021|3.721617|4.080284|5.535436|7.769512|5.953811|4.238718|5.845400|19.191290|36.858105| |2.929201|3.724973|3.930140|4.982950|6.689467|5.844278|4.311392|5.930537|11.456410|15.827067|73.516695| |2.370452|2.914548|3.192174|4.104583|5.044925|4.144527|3.210968|4.261850|10.733378|12.512972|14.239032|36.858105| |2.191684|2.636413|3.003125|3.831255|4.156799|3.326888|2.745478|3.195539|7.774375|6.767567|9.300870|10.475240|388.023441| |2.173043|2.602693|2.995367|3.803124|3.999846|3.193628|2.673142|3.024951|7.248330|5.168662|7.075798|6.718551|75.570071|36.858105| |1.946914|2.270686|2.601427|3.160313|3.188551|2.635942|2.288684|2.496277|5.314671|3.806959|5.586434|4.655731|49.868263|14.018575|36.858105| |1.884267|2.166639|2.471029|2.917510|2.884455|2.434216|2.159795|2.294489|4.577221|3.136088|4.700378|3.589764|32.703499|7.641938|12.515669|36.858105| |1.702423|1.930178|2.166428|2.504181|2.492701|2.154136|1.930322|2.061144|3.903218|2.737170|4.190645|3.152424|28.024047|5.775835|8.874104|17.572723|0.500000| |1.986057|2.301160|2.592452|3.064843|3.106190|2.645693|2.325851|2.517095|4.948533|3.260117|4.811956|3.667222|29.946248|6.965655|7.729191|12.561002|0.248432|36.858105| |1.823416|2.067917|2.282342|2.600632|2.626233|2.319492|2.086337|2.232799|4.017502|2.667877|4.059172|2.927006|22.791684|4.573872|5.039609|7.493153|0.198757|13.141143|36.858105| |1.857711|2.098660|2.267816|2.544026|2.614641|2.371974|2.142961|2.316135|3.927915|2.572325|3.941465|2.753120|20.119371|3.787384|3.828536|4.846092|0.127630|7.487359|12.511471|36.858105| |2.156237|2.478737|2.677560|3.028035|3.146632|2.848435|2.549343|2.751825|4.677637|2.928628|4.428315|3.026165|21.256378|3.962941|3.722250|4.390247|0.108382|6.671585|7.531192|12.503082|36.858105| |2.308104|2.739728|2.986278|3.546439|3.863152|3.387790|2.887226|3.308329|6.161093|3.766762|5.452078|3.974289|26.957660|5.257166|4.494012|4.882120|0.115204|7.597258|6.519011|7.633618|12.503658|36.858105| |2.223458|2.645264|2.981829|3.650382|3.853041|3.211296|2.729027|3.062035|6.451082|4.063357|5.749001|4.555999|34.609046|8.340503|6.960479|7.632812|0.160700|13.951103|7.731206|6.589434|7.536936|12.593816|36.858105| |2.370815|2.890787|3.307532|4.272664|4.675848|3.694038|3.018604|3.498744|8.773692|5.538542|7.302672|6.563228|50.741354|14.184993|7.928177|6.548526|0.139189|7.912133|5.114614|4.507794|5.136254|7.951001|14.141864|53.358707| |1.660526|1.855407|2.040635|2.287104|2.281910|2.035422|1.857225|1.960592|3.437796|2.329593|3.612602|2.552479|20.213987|3.856932|4.479480|6.702295|0.207626|8.134753|15.745921|8.069839|5.283660|4.611192|5.335008|5.472645|73.516695| |1.929091|2.194255|2.547038|2.952863|2.785303|2.343949|2.129636|2.153617|4.217686|2.841745|4.354890|3.078176|27.655637|5.575933|7.576622|12.630717|0.254781|7.583793|5.862729|4.136232|3.889732|4.047711|5.564051|6.825188|10.166799|36.858105| |1.759779|1.959798|2.248601|2.525116|2.364538|2.036637|1.887220|1.879331|3.485488|2.382744|3.747299|2.547236|22.254014|4.053549|5.211056|7.295428|0.195712|5.258739|4.789082|3.553582|3.260474|3.238890|4.066281|5.044832|9.242719|14.184630|36.858105| |1.851606|2.043060|2.373955|2.617564|2.375100|2.044262|1.926905|1.852646|3.395792|2.295692|3.655396|2.374762|20.353212|3.517622|4.160344|5.112823|0.130490|4.167653|3.832870|3.080553|2.967808|2.926429|3.515240|4.493780|7.084265|8.546257|13.221594|36.858105| |2.125288|2.382625|2.847974|3.192542|2.813080|2.362516|2.219154|2.094828|3.990487|2.632881|4.146482|2.668305|22.934078|4.010110|4.520125|5.303488|0.124486|4.489579|3.894291|3.196155|3.237948|3.273795|3.982020|5.209445|6.733538|8.751979|8.608242|14.238663|36.858105| |2.199569|2.530106|3.033819|3.562457|3.215062|2.634779|2.404873|2.346374|4.754948|3.097804|4.729724|3.210466|28.472337|5.512682|6.350504|7.781701|0.160373|6.254149|4.839120|3.785129|3.868858|4.093325|5.439080|7.084298|7.906753|14.114981|8.654254|8.637202|14.174445|73.516695| |1.771081|2.032905|2.307415|2.736742|2.739895|2.313659|2.040288|2.207599|4.442174|3.336977|5.115739|4.076104|45.023351|7.794208|13.351358|7.550465|0.197341|5.061154|3.860995|3.054291|2.926060|3.375726|4.588600|7.001978|6.560119|5.947407|4.774532|3.867163|3.987474|8.901816|36.858105| |1.638349|1.856933|2.088700|2.429301|2.422186|2.081798|1.858809|1.997099|3.838544|2.937659|4.650455|3.521754|36.717031|5.425968|7.417852|5.411444|0.153014|3.934842|3.217605|2.619415|2.498267|2.812203|3.602714|5.392597|5.640291|4.739612|4.197884|3.504037|3.498498|7.271965|16.681192|53.358707| |3.784969|5.008346|7.572630|12.604798|7.532977|4.997894|4.447458|3.766204|9.067935|5.120342|7.880759|4.188206|31.466714|4.529293|3.810654|3.472230|0.080709|3.490700|2.866906|2.686642|3.115097|3.631544|4.046473|6.560129|4.503545|3.647293|3.051175|3.215705|4.121788|8.330693|3.269401|3.893010|36.858105| |17.554839|8.827579|7.044344|4.681652|3.958529|4.196305|5.669867|3.259953|4.180737|2.649841|4.692779|2.226423|14.984829|2.127230|1.930619|1.893989|0.047536|1.992779|1.842453|1.874308|2.171242|2.281792|2.204197|3.151591|2.995766|1.967890|1.808527|1.926849|2.218903|4.020015|1.754866|2.209759|3.749489|0.500000| |17.558429|8.828630|5.623565|4.177944|3.959251|4.708143|7.133633|3.787037|4.177156|2.688145|4.858785|2.234448|14.498347|2.030149|1.822735|1.773174|0.044797|1.886050|1.750744|1.806529|2.099489|2.231143|2.111820|3.033379|2.835700|1.798669|1.645841|1.717197|1.947820|3.594963|1.658569|2.091775|3.236524|0.301560|0.500000| |17.518699|8.833029|6.329681|4.464136|3.977061|4.408876|6.193543|3.462567|4.189195|2.758781|5.098932|2.272878|15.037144|2.056198|1.852193|1.777321|0.044836|1.847302|1.693439|1.709341|1.953129|2.095790|2.049772|2.997775|2.762355|1.821803|1.672466|1.762106|2.009639|3.673810|1.707821|2.168533|3.516859|0.302154|0.302054|0.500000| |7.020840|8.931553|17.685699|8.952408|5.653399|4.946358|5.675537|3.553917|5.697396|3.454600|5.928631|2.829093|19.713853|2.796474|2.496701|2.404531|0.058797|2.482812|2.206355|2.171782|2.524260|2.741686|2.777055|4.110051|3.550585|2.544506|2.281871|2.465202|2.977846|5.458311|2.239612|2.779712|7.068650|0.210429|0.142659|0.171518|0.500000| |7.015563|8.939067|5.675450|4.948958|5.656846|8.948059|17.684329|7.088547|5.677961|3.628324|6.698056|2.852190|17.294134|2.365332|2.052159|1.948988|0.048960|2.101106|1.914953|1.986363|2.341274|2.609401|2.436116|3.607388|3.051509|1.914323|1.714455|1.744486|1.979536|3.783350|1.847507|2.309499|3.553730|0.144456|0.216161|0.165263|0.124536|0.500000| |3.392042|4.341546|3.979353|4.522066|6.543338|8.876959|6.026895|17.588520|8.568681|6.525776|13.316574|4.622788|23.729294|3.004149|2.475327|2.230216|0.055978|2.398126|2.114981|2.159572|2.502237|3.010081|2.880866|4.570932|3.330588|2.082949|1.822950|1.790449|2.012117|4.002217|2.226914|2.764772|3.567081|0.081493|0.092967|0.089480|0.090511|0.158827|0.500000| |3.836215|4.784074|3.999870|4.174451|5.578840|8.873649|7.323045|17.561329|6.562830|4.395648|8.084125|3.450245|19.235586|2.597587|2.200108|2.056785|0.051884|2.256404|2.045206|2.146955|2.536036|2.946210|2.686460|4.040734|3.221317|1.946352|1.721501|1.704409|1.910032|3.747491|1.966031|2.443332|3.218240|0.090640|0.111687|0.097153|0.090940|0.227263|0.300448|0.500000| |3.304154|4.257909|3.986285|4.630389|6.856083|8.857336|5.799844|17.562156|9.486003|6.004272|9.805477|4.649763|24.062224|3.303206|2.687649|2.479021|0.061718|2.786055|2.465290|2.593213|3.131422|3.891004|3.480417|5.396210|3.795189|2.281125|1.971486|1.918158|2.161932|4.370267|2.335323|2.845428|3.675660|0.081801|0.091819|0.083310|0.090696|0.149647|0.302620|0.300999|0.500000| |3.045409|3.999798|4.658183|6.860535|9.068114|5.971308|4.350318|5.242824|25.735758|9.528575|10.888208|7.752771|44.604048|6.788306|4.675831|4.025791|0.092618|4.495021|3.496314|3.376496|4.094212|5.750906|6.308355|12.925400|5.182082|3.618704|2.897130|2.777940|3.296735|7.276757|3.685480|4.203491|6.722532|0.080191|0.078392|0.077629|0.109462|0.100474|0.136077|0.113949|0.163777|0.500000| |2.191301|2.638242|2.825908|3.484519|4.189924|3.658457|2.915681|3.894304|7.886340|9.038166|13.746618|17.638779|57.420394|5.165715|3.950671|3.104436|0.078075|3.116348|2.571423|2.432449|2.620984|3.309934|3.692401|6.625853|4.070215|2.694682|2.288332|2.138630|2.361079|4.922439|3.686972|4.522848|3.506870|0.056944|0.057777|0.059128|0.070294|0.073546|0.122338|0.089841|0.115093|0.151497|0.500000| |2.287696|2.793794|3.015469|3.808278|4.713633|4.005948|3.108178|4.271136|9.814944|8.833891|10.832514|17.644087|56.681471|6.901080|4.744788|3.776920|0.092404|4.067565|3.240764|3.099892|3.432085|4.724002|5.293245|10.368677|4.922515|3.128309|2.571584|2.361629|2.630905|5.682632|3.973851|4.602149|3.824189|0.059986|0.060641|0.060210|0.074304|0.077579|0.123867|0.096980|0.137719|0.218150|0.299321|0.500000| |1.765424|1.962994|2.109442|2.317368|2.346492|2.155516|1.984944|2.095718|3.439508|2.265414|3.531074|2.388675|17.513853|3.175940|3.267083|4.117927|0.111683|5.631361|8.988955|17.573469|8.739146|5.510841|4.903690|4.958127|13.571994|3.754924|3.397506|2.998861|3.044098|6.138548|2.705287|3.225287|2.440463|0.049867|0.047847|0.045167|0.056762|0.051479|0.054296|0.054644|0.064298|0.080357|0.059445|0.073309|0.500000| |1.751274|1.973950|2.105050|2.358906|2.472674|2.275119|2.043639|2.274395|3.758589|2.516047|3.873068|2.741428|19.650974|3.607512|3.613646|4.342581|0.118664|6.276686|8.978433|17.480608|8.843689|6.859411|5.837155|5.758980|11.995920|3.586687|3.123232|2.700729|2.774992|5.788935|2.945772|3.473433|2.456167|0.048673|0.047601|0.044989|0.055627|0.053094|0.059347|0.058761|0.071321|0.088626|0.068106|0.087166|0.302816|0.500000| |2.292158|2.627354|2.884913|3.228617|3.231632|2.891292|2.636555|2.702477|4.646970|2.856650|4.348358|2.875651|20.613163|3.812191|3.625494|4.343999|0.105165|6.221474|6.769710|8.879575|17.521397|8.881738|6.696640|6.569529|8.964562|4.139134|3.487163|3.272984|3.650558|7.654916|2.867050|3.342658|3.368537|0.065048|0.061511|0.057275|0.076594|0.066656|0.067898|0.069344|0.083582|0.112443|0.069116|0.087946|0.213141|0.173697|0.500000| |2.131112|2.422734|2.550619|2.819044|2.968575|2.784323|2.521226|2.742129|4.313800|2.722767|4.188690|2.769811|18.866142|3.332989|3.108464|3.523448|0.089500|4.876272|5.486369|8.810186|17.520509|8.824702|5.500983|5.721801|7.584401|3.185187|2.760726|2.561395|2.768241|5.678556|2.532201|3.001239|2.804588|0.059450|0.058477|0.053403|0.066502|0.065350|0.068595|0.071526|0.087175|0.101445|0.067725|0.087237|0.208038|0.213552|0.302802|0.500000| |2.640393|3.218488|3.505110|4.237788|4.757797|4.135735|3.441680|3.960345|7.473025|4.249174|6.076379|4.198721|27.109910|4.956854|4.061100|4.187006|0.098415|5.762416|4.906771|5.526872|8.790141|17.564679|8.992329|10.337849|6.659628|3.674776|2.976977|2.786284|3.193473|6.978113|3.128428|3.589796|4.141411|0.071975|0.070815|0.065650|0.087175|0.084994|0.096818|0.096376|0.132021|0.197123|0.095696|0.136457|0.122952|0.139466|0.216304|0.207949|0.500000| |2.149362|2.530178|2.692630|3.160388|3.549830|3.219248|2.724492|3.300262|5.760470|3.700544|5.404028|4.038285|26.167787|4.839776|4.132881|4.302214|0.106383|6.206343|5.627375|6.754891|8.835865|17.485528|8.984373|9.317348|7.455520|3.488976|2.867925|2.573696|2.812515|6.100126|3.211131|3.692222|3.166782|0.058415|0.058321|0.054643|0.068343|0.069593|0.084420|0.082109|0.110295|0.143094|0.095212|0.139606|0.138479|0.198633|0.173875|0.216140|0.304191|0.500000| |1.605448|1.773564|2.003422|2.228636|2.119241|1.853871|1.721420|1.734785|3.129501|2.171546|3.444295|2.346506|20.242276|3.597401|4.636040|6.348190|0.197408|4.715003|4.582545|3.407354|3.015544|2.958814|3.625445|4.472974|9.535811|8.849099|17.805123|8.429431|5.856995|10.477227|4.477840|5.577695|2.622975|0.045690|0.042006|0.042529|0.056239|0.043833|0.046934|0.044405|0.050642|0.071558|0.059387|0.066234|0.091967|0.084980|0.087549|0.071959|0.074743|0.074539|0.500000| |1.744857|1.895566|2.180294|2.353296|2.133680|1.864653|1.779738|1.695013|3.008042|2.049950|3.311815|2.104404|17.702419|2.944608|3.400767|4.015699|0.106610|3.409956|3.251778|2.706967|2.603985|2.536667|2.945531|3.792270|6.112425|5.827571|8.422953|17.782952|8.833895|10.455337|3.268147|4.171477|2.829978|0.050692|0.045055|0.046363|0.063480|0.045087|0.045583|0.043679|0.048451|0.067240|0.053315|0.057987|0.074632|0.066740|0.079454|0.063738|0.067600|0.062866|0.192284|0.500000| |2.314486|2.582583|3.148428|3.462079|2.939623|2.462870|2.350589|2.142223|4.036681|2.633480|4.193149|2.589940|21.723802|3.626533|3.859818|4.252984|0.101102|3.822502|3.356675|2.891156|3.025512|3.068534|3.591232|4.821005|5.714586|6.024231|5.817321|8.615197|17.826456|16.497643|3.448990|4.191792|4.559044|0.067961|0.058236|0.060775|0.094039|0.057884|0.056937|0.054394|0.060661|0.090966|0.063797|0.070184|0.076928|0.070237|0.095753|0.073225|0.085692|0.073364|0.123080|0.195212|0.500000| |3.337927|4.285544|5.869231|8.847712|6.742307|4.592326|3.985019|3.632055|9.193906|5.785917|8.960756|4.746257|37.607604|4.905621|4.064995|3.499559|0.081797|3.385373|2.745647|2.530908|2.855120|3.372575|3.880566|6.590356|4.356698|3.606970|3.016506|3.125443|3.911542|7.976667|3.589653|4.297054|17.570998|0.090158|0.080459|0.089044|0.152356|0.090642|0.099652|0.085481|0.098111|0.182414|0.110544|0.114086|0.063627|0.065244|0.083617|0.071437|0.103846|0.083851|0.072591|0.076472|0.116662|0.500000| |3.338878|4.283939|5.896596|8.792103|6.622986|4.547185|3.964873|3.599936|9.038764|4.947803|7.242335|4.330485|33.616165|5.432864|4.512841|4.205141|0.094309|4.313631|3.419827|3.153850|3.713352|4.404565|5.111688|8.251326|5.253317|4.431245|3.542061|3.678404|4.877335|10.635758|3.657752|4.222383|17.568915|0.093081|0.081786|0.084957|0.154192|0.090272|0.093459|0.085660|0.101877|0.214786|0.098179|0.114052|0.078421|0.078581|0.113385|0.090042|0.139447|0.102435|0.082911|0.087325|0.145680|0.303925|0.500000| 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