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InChI=1/C23H23FN6O5S/c1-4-34-21(32)16-14(35-18(26)12(9-25)15(16)11-7-5-6-8-13(11)24)10-36-22-27-17-19(28-22)29(2)23(33)30(3)20(17)31/h5-8,15,17,19H,4,10,26H2,1-3H3,(H,27,28)/t15-,17-,19-/m1/s1/f/h27H CCOC(=O)C1=C(OC(=C([C@H]1c2ccccc2F)C#N)N)CSC3=N[C@H]4[C@@H](N3)C(=O)N(C(=O)N4C)C C01[X(C23H23F1N6O5S1)] 171 C01 590 CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C(=O)N3C)C)OC(=C([C@H]1c1ccccc1F)C#N)N CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C(=O)N3C)C)OC(=C([C@H]1c1ccccc1F)C#N)N CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(=C(C#N)[C@H]1c4ccccc4F)N InChIKey=BBMFBNMIIDJADJ-SZVBFZGTSA-N InChI=1S/C23H23FN6O5S/c1-4-34-21(32)16-14(35-18(26)12(9-25)15(16)11-7-5-6-8-13(11)24)10-36-22-27-17-19(28-22)29(2)23(33)30(3)20(17)31/h5-8,15,17,19H,4,10,26H2,1-3H3,(H,27,28)/t15-,17-,19-/m1/s1 InChI=1/C23H23FN6O5S/c1-4-34-21(32)16-14(35-18(26)12(9-25)15(16)11-7-5-6-8-13(11)24)10-36-22-27-17-19(28-22)29(2)23(33)30(3)20(17)31/h5-8,15,17,19H,4,10,26H2,1-3H3,(H,27,28)/t15-,17-,19-/m1/s1/f/h27H 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 6 6 8 6 8 6 6 8 6 6 6 1 6 6 6 6 6 6 9 6 7 7 6 16 6 7 6 1 6 1 7 6 8 7 6 8 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 14.00307 14.00307 12.00000 31.97207 12.00000 14.00307 12.00000 1.00783 12.00000 1.00783 14.00307 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 11341.7249 24654.2522 29333.3713 0.99976 -0.01898 0.01083 0.01882 0.99972 0.01462 -0.01111 -0.01441 0.99983 1 0.00764 0.00351 0.00295 0.15912 0.07320 0.06153 20.31 33.98 34.30 38.87 49.18 55.97 64.04 76.57 90.22 91.67 125.43 130.61 134.32 143.87 156.32 196.53 203.03 211.12 221.37 232.48 242.73 263.30 283.96 299.81 319.80 371.48 393.25 411.96 415.43 441.80 459.76 484.93 502.54 507.92 543.88 580.57 595.01 598.32 615.33 637.71 666.40 677.86 712.18 718.37 737.90 759.85 778.48 794.26 801.38 822.67 840.03 863.27 881.19 904.44 939.53 946.18 948.04 1000.63 1013.43 1029.92 1089.37 1114.51 1137.44 1175.90 1178.17 1203.41 1224.80 1237.12 1239.29 1251.08 1267.98 1282.67 1312.36 1330.84 1365.19 1394.30 1397.74 1413.93 1419.10 1468.26 1494.77 1524.15 1551.34 1599.13 1606.83 1613.35 1637.20 1644.59 1670.00 1678.17 1710.04 1732.62 1733.39 1738.39 1773.20 1790.22 1812.09 1824.01 1829.72 1832.32 1852.28 1866.46 1873.55 1901.81 1915.43 1932.56 1937.34 1987.87 2011.88 2033.67 2034.33 2050.08 2053.01 2073.08 2078.29 2092.38 2112.42 2122.65 2157.66 2171.65 2227.07 2236.60 2250.02 2282.16 2282.48 2302.49 2322.76 2326.94 2337.51 2346.13 2350.94 2359.50 2361.55 2369.26 2388.17 2395.32 2404.54 2405.28 2578.77 2580.70 2614.01 2641.69 2653.57 2744.62 2767.69 2850.00 2870.30 3698.83 4627.62 4655.18 4692.42 4700.71 4707.08 4722.51 4732.18 4737.08 4743.93 4751.53 4771.46 4783.86 4817.66 4834.62 4837.26 4854.55 4875.40 4884.10 4895.28 4908.62 5482.09 5496.58 5647.33 0.490509 0.522461 0.523405 0.422776 -2081.861494 -2081.829543 -2081.828598 -2081.929228 3.375147D-04 MUNgauss RevisionA2.0 retrievium 04-Feb-2020 DUDE CCOC(=O)C1=C(OC(=C([C@H]1c2ccccc2F)C#N)N)CSC3=N[C@H]4[C@@H](N3)C(=O)N(C(=O)N4C)C C33682591 RHF 6-31G(d) (6D,10F) C1 514.143468 |X|Y|Z| 106.594807 67.112375 44.525640 68.294061 23 6 7 8 16 17 4 1 1 |36.858105| |12.586734|36.858105| |8.023817|13.317808|73.516695| |5.271485|8.107732|25.591632|36.858105| |4.627248|7.217019|15.322770|16.028473|73.516695| |4.025107|5.150577|14.257857|12.749783|14.405030|36.858105| |3.823518|4.459688|11.861868|7.653656|9.632414|14.370065|36.858105| |3.034825|3.387385|8.065603|5.080282|7.243068|8.089173|13.955653|73.516695| |2.633194|2.978056|6.775726|4.478862|6.841335|6.897590|8.094406|25.249260|36.858105| 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|1.961517|1.989830|4.072552|2.300321|3.660248|2.662802|3.233417|6.772530|3.401986|2.759670|2.444826|0.063155|2.140228|2.156243|1.896404|1.700009|1.688932|1.868034|4.060190|2.477405|3.081439|5.197678|3.484233|23.702045|4.494103|8.490609|7.776759|0.204171|5.012256|0.123536|5.505476|4.469465|6.205134|7.058694|7.961878|12.680565|17.787101|36.858105| |1.873239|1.919544|3.962483|2.279735|3.632982|2.723642|3.130950|6.915576|3.939089|3.218326|2.711237|0.066600|2.573368|2.799478|2.516637|2.169110|2.056336|2.208387|4.558186|3.021784|3.817290|6.646401|2.952738|22.393577|3.873119|5.434284|4.460572|0.101077|4.967272|0.119707|5.540628|7.794863|12.329197|17.664118|7.833817|12.777110|7.051801|3.951400|36.858105| |17.577612|8.852114|12.880185|4.909848|7.495145|3.961112|3.812177|5.463791|2.665198|2.672302|3.166923|0.081848|3.206432|3.377010|3.123252|2.801895|2.699012|2.865528|5.872798|2.259498|2.727773|3.126370|4.228551|33.190351|3.285464|3.863217|2.395947|0.063542|2.441429|0.062346|4.046986|2.291784|4.072548|2.882279|2.048806|3.382159|2.864468|1.969989|1.963542|0.500000| |17.568661|8.835443|12.809132|4.873920|7.444757|3.921424|3.926460|5.549077|2.650339|2.611288|3.043092|0.080537|2.888905|2.905639|2.615370|2.383095|2.369752|2.584406|5.500648|2.198817|2.652854|3.119377|4.750748|33.971446|3.414072|4.141288|2.517000|0.067982|2.465516|0.062962|4.046576|2.249114|3.890150|2.858340|2.088271|3.450943|2.990474|2.103665|1.913122|0.300810|0.500000| |17.559204|8.909365|10.202249|4.276386|7.133398|3.346081|3.160608|4.614580|2.304328|2.342222|2.766414|0.074645|2.752258|2.763234|2.588550|2.432290|2.421992|2.567332|5.479312|2.025604|2.479074|2.733663|3.472561|24.880391|2.671318|3.284423|2.070537|0.055872|2.062510|0.053385|3.296227|1.932515|3.401370|2.474115|1.791126|2.997916|2.520197|1.775888|1.694890|0.300771|0.301000|0.500000| |8.811330|17.635284|16.534559|7.318752|13.099265|4.772887|3.973858|5.551805|2.839778|3.046627|3.936160|0.107217|4.048564|3.872873|3.527610|3.360427|3.469574|3.802386|7.997591|2.585411|3.108112|3.230625|3.887395|25.574865|2.711301|3.368503|2.098185|0.055150|2.082557|0.052879|3.278837|2.019750|3.556286|2.643829|1.909494|3.245654|2.615186|1.838530|1.848605|0.211026|0.172828|0.211919|0.500000| |8.803456|17.623594|16.499612|7.245791|12.905403|4.722861|4.116860|5.655368|2.828503|2.964746|3.717737|0.104641|3.470045|3.212969|2.846240|2.705098|2.847788|3.217777|7.143785|2.501038|3.004335|3.229209|4.292231|25.978785|2.786409|3.552962|2.180541|0.058030|2.099931|0.053306|3.282821|1.993028|3.437487|2.628958|1.943877|3.310648|2.713157|1.947732|1.808927|0.172914|0.210880|0.211322|0.302449|0.500000| |3.250904|3.664890|8.354032|5.171287|7.694441|6.608088|5.964276|10.103727|5.707680|6.150273|6.939074|0.140629|8.934287|17.711526|8.951157|5.656896|4.962340|5.699306|9.601479|4.769997|5.289743|6.092792|4.477164|31.988835|3.712053|4.504512|2.836259|0.069067|2.967474|0.071632|4.568837|3.229354|5.851923|4.335123|2.918190|4.959837|3.651155|2.398198|3.218780|0.098258|0.084980|0.077885|0.103630|0.088635|0.500000| |2.764904|2.994563|6.018945|3.526768|5.811299|3.770322|3.417061|5.848290|3.378855|3.680466|4.064577|0.096404|5.619555|8.928977|17.725371|8.898672|5.647664|4.991023|8.328284|3.374234|4.149347|4.055227|2.927781|22.038284|2.677649|3.272168|2.177390|0.054611|2.338442|0.058940|3.531413|2.550990|4.839138|3.364716|2.236752|3.829053|2.821540|1.871387|2.578944|0.085231|0.070326|0.069541|0.089627|0.072893|0.216175|0.500000| |2.413742|2.686900|5.086305|3.083938|5.532266|3.104226|2.703100|4.574363|2.715775|3.106809|3.526083|0.091097|4.917512|5.649073|8.896871|17.722321|8.942718|5.678551|9.637024|3.052494|3.941440|3.292994|2.338409|16.635422|2.053096|2.593879|1.741091|0.044527|1.816826|0.046558|2.681209|1.941870|3.600140|2.618063|1.798975|3.149609|2.294676|1.568189|2.009100|0.071604|0.060726|0.062939|0.083513|0.067621|0.124282|0.214098|0.500000| |2.386756|2.798036|5.258813|3.409315|6.625915|3.356245|2.780901|4.638660|2.823398|3.429999|4.090567|0.115265|5.631926|4.965398|5.629346|8.848009|17.742155|8.982268|16.915362|3.491670|4.571095|3.351944|2.351333|15.690904|1.936957|2.509896|1.666197|0.042841|1.685429|0.043052|2.462193|1.774764|3.198671|2.443511|1.731030|3.082914|2.222511|1.555063|1.857167|0.067789|0.060291|0.062580|0.087591|0.073107|0.107727|0.123649|0.213020|0.500000| |2.208417|2.383695|5.154743|3.162983|4.971724|4.174772|5.117776|14.261186|9.411260|5.858759|4.213722|0.102530|3.457425|3.404400|2.798754|2.444493|2.458680|2.845961|6.074777|5.041476|5.804918|25.999318|4.299724|26.477530|4.230042|6.601954|4.377722|0.100096|3.858741|0.089365|4.920016|4.319571|6.531008|7.513604|6.474359|13.387503|6.970476|4.752320|5.304100|0.062169|0.063115|0.054586|0.062638|0.063718|0.107373|0.074163|0.060471|0.061094|0.500000| |2.060954|2.266884|4.830211|3.066429|4.987542|4.022549|4.396072|10.831336|9.450917|7.228978|4.603826|0.113234|3.849747|3.675957|3.030060|2.692582|2.753626|3.217522|6.906655|7.552682|8.807188|26.030288|3.504700|21.796224|3.227775|4.713785|3.188457|0.076205|2.985363|0.071845|3.913076|3.392617|5.495688|5.606477|4.354599|8.986999|4.862468|3.391514|4.475980|0.058026|0.057674|0.051476|0.061004|0.060706|0.110762|0.078641|0.066123|0.068394|0.314328|0.500000| |3.571294|3.766788|8.776539|4.767009|6.741985|5.764150|9.001910|13.911024|5.141114|4.197978|4.195541|0.104503|3.369768|3.302237|2.703287|2.360439|2.378600|2.763171|5.925857|3.242566|3.726046|5.934191|17.657437|56.963965|7.279201|11.023481|5.035382|0.124766|4.142177|0.095579|6.478947|3.657339|5.671482|4.936873|3.950320|6.380640|5.897896|4.194623|3.053087|0.096810|0.110921|0.083323|0.089807|0.100914|0.104862|0.071683|0.058415|0.059174|0.130083|0.099931|0.500000| |5.220423|5.707950|14.803857|6.898900|8.952938|6.933350|8.899261|10.430366|4.308222|3.952727|4.487567|0.113646|3.691774|3.571683|2.926822|2.573433|2.610462|3.044725|6.508901|3.059043|3.525298|4.767332|17.758921|57.259940|5.327825|6.798153|3.616771|0.093328|3.282893|0.078996|5.357203|2.973737|4.876361|3.905380|2.965651|4.883014|4.279415|3.029303|2.532879|0.134640|0.167909|0.113902|0.124734|0.150157|0.110344|0.076656|0.063337|0.064758|0.097980|0.083778|0.300516|0.500000| |2.807824|2.653065|5.515287|2.842330|4.298480|3.181140|3.825633|7.094426|3.315737|2.838785|2.761533|0.067171|2.661742|3.013312|2.709459|2.268239|2.103532|2.244212|4.548049|2.424523|2.939137|4.406588|4.322107|47.870748|9.268127|8.372575|5.941469|0.139540|9.085495|0.201839|25.940760|7.488460|13.558639|6.954403|4.259814|6.084974|6.008897|3.420188|4.053806|0.085822|0.082193|0.068330|0.068499|0.066702|0.100482|0.079264|0.058377|0.052267|0.094307|0.077907|0.116173|0.102681|0.500000| |1.780548|1.815898|3.681803|2.101827|3.389830|2.424656|2.866815|6.017705|3.166749|2.608695|2.284949|0.059482|2.016352|2.024537|1.796060|1.622631|1.615524|1.778592|3.884566|2.406301|3.043025|4.984636|2.985434|20.272935|3.662312|6.395688|5.689108|0.150551|4.207598|0.107308|4.643790|4.020179|5.732780|6.614183|7.405542|13.804988|12.455433|17.684007|3.931723|0.049680|0.052537|0.045132|0.047060|0.049516|0.061909|0.049229|0.041745|0.041526|0.125795|0.093366|0.096766|0.073207|0.082859|0.500000| |2.087673|2.147393|4.446295|2.541105|4.027342|2.981623|3.684417|7.809042|3.857051|3.079898|2.710692|0.070287|2.312464|2.291342|1.986853|1.783566|1.789771|2.006068|4.391726|2.720912|3.342646|5.806268|3.963878|25.212211|4.599229|8.937688|6.706011|0.171138|4.463223|0.107415|5.282584|4.040330|5.750352|6.334779|6.761703|11.633560|12.265715|17.582167|3.693575|0.057691|0.062374|0.052214|0.054763|0.058785|0.070636|0.053853|0.045372|0.045686|0.150474|0.103572|0.138263|0.094852|0.091959|0.300380|0.500000| |1.931961|1.933594|3.902442|2.171605|3.468812|2.452918|2.941693|5.894832|2.938097|2.450972|2.229189|0.058055|1.970566|1.987576|1.765154|1.590932|1.579258|1.735481|3.781932|2.204945|2.756399|4.332270|3.271355|22.690257|4.268063|7.849733|7.329467|0.232874|4.769443|0.123662|5.334663|4.000496|5.703032|5.870830|5.822273|9.153834|12.538128|17.610113|3.356085|0.053723|0.058067|0.048847|0.049422|0.052784|0.061031|0.048546|0.040978|0.040576|0.105377|0.079518|0.108953|0.080942|0.091252|0.300685|0.300188|0.500000| |1.949067|2.029667|4.240044|2.486274|3.957030|3.046373|3.486865|8.000890|4.814707|3.844493|3.109602|0.075355|2.932741|3.183439|2.806062|2.399336|2.283637|2.480959|5.091429|3.626123|4.532907|8.648500|3.146475|23.083352|3.824665|5.355937|4.098208|0.093112|4.353149|0.103175|5.196662|6.190749|10.058291|12.350747|6.854340|12.354834|6.374436|3.757106|17.639741|0.056621|0.054929|0.048786|0.054509|0.053079|0.102277|0.078858|0.061007|0.056820|0.183062|0.161245|0.089418|0.074369|0.106317|0.103292|0.102038|0.087934|0.500000| |1.707180|1.750382|3.568925|2.060981|3.327332|2.429470|2.752355|5.979035|3.464662|2.893870|2.441549|0.061088|2.310251|2.464898|2.241410|1.971326|1.887403|2.019960|4.227995|2.793791|3.609712|5.905805|2.612761|19.367690|3.308287|4.763327|3.988948|0.093736|4.238531|0.106932|4.694891|5.940045|9.443667|12.408839|7.221887|13.382775|6.629737|3.904670|17.667909|0.049335|0.048494|0.043252|0.046899|0.046236|0.076840|0.063409|0.051077|0.047859|0.132544|0.115618|0.075895|0.063271|0.093973|0.113392|0.099560|0.092093|0.300760|0.500000| 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