Version2.0 2020-01-31T15:45:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 20-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)C)NC(=O)C2=C3N(C(=O)[C@H](S3)CC(=O)OC)C(=C([C@H]2c4ccc(cc4)F)C#N)N C03770066 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)C)NC(=O)C2=C3N(C(=O)[C@H](S3)CC(=O)OC)C(=C([C@H]2c4ccc(cc4)F)C#N)N C01[X(C26H23F1N4O4S1)] 171 C1 590 COC(=O)C[C@H]1SC2=C(C(=O)Nc3ccc(cc3C)C)[C@@H](C(=C(N2C1=O)N)C#N)c1ccc(cc1)F COC(=O)C[C@H]1SC2=C(C(=O)Nc3ccc(cc3C)C)[C@@H](C(=C(N2C1=O)N)C#N)c1ccc(cc1)F COC(=O)C[C@H]1SC2=C([C@H](c3ccc(F)cc3)C(=C(N)N2C1=O)C#N)C(=O)Nc4ccc(C)cc4C InChIKey=FWWZZHLABGLNRF-TZIWHRDSSA-N InChI=1S/C26H23FN4O4S/c1-13-4-9-18(14(2)10-13)30-24(33)22-21(15-5-7-16(27)8-6-15)17(12-28)23(29)31-25(34)19(36-26(22)31)11-20(32)35-3/h4-10,19,21H,11,29H2,1-3H3,(H,30,33)/t19-,21-/m1/s1 InChI=1/C26H23FN4O4S/c1-13-4-9-18(14(2)10-13)30-24(33)22-21(15-5-7-16(27)8-6-15)17(12-28)23(29)31-25(34)19(36-26(22)31)11-20(32)35-3/h4-10,19,21H,11,29H2,1-3H3,(H,30,33)/t19-,21-/m1/s1/f/h30H Cc1ccc(c(c1)C)NC(=O)C2=C3N(C(=O)[C@H](S3)CC(=O)OC)C(=C([C@H]2c4ccc(cc4)F)C#N)N C01[X(C26H23F1N4O4S1)] 171 C01 590 COC(=O)C[C@H]1SC2=C(C(=O)Nc3ccc(cc3C)C)[C@@H](C(=C(N2C1=O)N)C#N)c1ccc(cc1)F COC(=O)C[C@H]1SC2=C(C(=O)Nc3ccc(cc3C)C)[C@@H](C(=C(N2C1=O)N)C#N)c1ccc(cc1)F COC(=O)C[C@H]1SC2=C([C@H](c3ccc(F)cc3)C(=C(N)N2C1=O)C#N)C(=O)Nc4ccc(C)cc4C InChIKey=FWWZZHLABGLNRF-TZIWHRDSSA-N InChI=1S/C26H23FN4O4S/c1-13-4-9-18(14(2)10-13)30-24(33)22-21(15-5-7-16(27)8-6-15)17(12-28)23(29)31-25(34)19(36-26(22)31)11-20(32)35-3/h4-10,19,21H,11,29H2,1-3H3,(H,30,33)/t19-,21-/m1/s1 InChI=1/C26H23FN4O4S/c1-13-4-9-18(14(2)10-13)30-24(33)22-21(15-5-7-16(27)8-6-15)17(12-28)23(29)31-25(34)19(36-26(22)31)11-20(32)35-3/h4-10,19,21H,11,29H2,1-3H3,(H,30,33)/t19-,21-/m1/s1/f/h30H 3980.3129157776 -2012.2064447 1-A 21284.8338 132 458 590 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98198 -26.31700 -20.62554 -20.59232 -20.56979 -20.53499 -15.67322 -15.60036 -15.59777 -15.56909 -11.41285 -11.39843 -11.37673 -11.36716 -11.35450 -11.33431 -11.30198 -11.29572 -11.28564 -11.27485 -11.27264 -11.27173 -11.26474 -11.26471 -11.25904 -11.25759 -11.25696 -11.25008 -11.24950 -11.24152 -11.23495 -11.22998 -11.22496 -11.22432 -11.22195 -11.22014 -8.99048 -6.67261 -6.67158 -6.66921 -1.63526 -1.49336 -1.46582 -1.40689 -1.38769 -1.35776 -1.26126 -1.25820 -1.22514 -1.18810 -1.15408 -1.14516 -1.13613 -1.08756 -1.05753 -1.04758 -1.04378 -1.03607 -1.02853 -0.98546 -0.96770 -0.94409 -0.93888 -0.90724 -0.89783 -0.87091 -0.86918 -0.84041 -0.83356 -0.80292 -0.79338 -0.78146 -0.77164 -0.75561 -0.74671 -0.74194 -0.73495 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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 6 6 6 6 6 6 7 6 8 6 6 7 6 8 6 1 16 6 6 8 8 6 6 6 6 1 6 6 6 6 6 6 9 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 31.97207 12.00000 12.00000 15.99491 15.99491 12.00000 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 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 1.00783 15678.0729 26018.1305 36028.0144 0.99975 -0.02087 0.00812 0.02082 0.99976 0.00679 -0.00826 -0.00662 0.99994 1 0.00552 0.00333 0.00240 0.11511 0.06936 0.05009 18.35 26.27 30.45 35.03 43.60 46.61 54.86 68.72 71.44 88.69 101.66 121.67 135.73 162.96 170.77 177.49 207.86 224.92 235.59 263.04 268.11 285.41 303.96 313.66 321.99 324.04 371.34 409.71 420.40 440.75 484.26 500.24 516.92 550.67 569.77 577.74 595.60 623.33 648.60 663.22 664.94 673.26 712.22 717.81 729.07 753.50 778.64 804.81 811.76 817.30 838.68 853.18 860.90 891.79 898.70 918.67 927.01 955.84 997.49 1046.59 1062.74 1089.08 1109.83 1116.22 1131.85 1145.58 1180.29 1207.37 1222.71 1244.27 1278.42 1288.38 1331.35 1338.52 1344.95 1372.16 1404.06 1429.69 1437.15 1459.29 1481.18 1538.36 1552.81 1568.77 1571.12 1578.08 1579.02 1591.71 1595.41 1602.23 1673.81 1683.69 1686.90 1708.58 1720.48 1749.66 1790.86 1802.66 1819.00 1836.27 1848.47 1867.33 1874.51 1882.37 1891.25 1918.32 1921.41 1931.66 1955.52 1965.95 2001.15 2003.79 2026.69 2039.36 2055.17 2074.13 2096.33 2128.01 2133.64 2148.04 2248.73 2250.20 2252.94 2254.14 2267.37 2277.53 2311.82 2351.52 2352.28 2355.41 2355.95 2361.85 2363.02 2370.84 2415.22 2437.12 2473.16 2544.22 2574.65 2576.46 2617.18 2622.68 2623.65 2666.98 2776.21 2858.96 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|1.569094|1.790573|1.902145|2.200588|2.423687|2.212120|1.908842|2.328951|4.013641|3.381356|5.446738|4.565118|5.249438|10.998275|6.742552|12.665660|4.442355|0.108210|27.612100|3.828097|2.951639|4.815757|4.688923|2.212090|14.041447|7.978821|5.020252|0.120153|4.063393|3.411505|2.875117|2.775107|3.079421|3.762071|5.330841|6.840282|7.393311|53.358707| |17.529499|8.843164|6.350165|4.477619|3.974392|4.402224|6.172528|3.459887|4.185139|2.727776|5.019699|2.258871|2.037764|2.419574|1.636495|2.641849|1.710992|0.046123|14.521917|1.594936|1.600642|2.971729|2.666782|1.468213|1.703123|1.822718|2.109687|0.061910|2.078814|2.061701|1.961564|1.889186|1.899373|1.989658|3.987343|1.700489|2.180099|2.079274|0.500000| |17.570796|8.832058|5.613349|4.187506|3.957973|4.707266|7.138938|3.786866|4.179771|2.629283|4.650860|2.215132|1.970962|2.361835|1.586349|2.574429|1.633503|0.044288|13.678984|1.507303|1.496207|2.772377|2.482572|1.358178|1.685885|1.828768|2.128859|0.062698|2.157999|2.196291|2.130771|2.039981|2.006912|2.061724|4.351063|1.726503|2.229165|2.057258|0.302039|0.500000| |17.563578|8.837257|7.018517|4.683489|3.955007|4.193701|5.677284|3.258006|4.172117|2.697090|4.915479|2.242252|2.024965|2.405337|1.633470|2.639374|1.712648|0.046815|14.457882|1.578928|1.590598|2.987486|2.628388|1.450736|1.685022|1.800811|2.095417|0.060388|2.124086|2.105542|2.046318|2.009650|2.023870|2.080617|4.291751|1.672793|2.139585|2.051303|0.302208|0.301693|0.500000| |6.983718|8.908572|17.701921|8.969619|5.654738|4.940309|5.672579|3.549165|5.669806|3.757034|7.256635|2.916494|2.629193|2.998666|2.028780|3.204298|2.185378|0.059645|19.417375|1.980631|2.012950|3.849579|3.260187|1.791584|2.034233|2.153412|2.567692|0.072610|2.551245|2.410836|2.278928|2.271170|2.383648|2.533421|4.712563|1.930876|2.412415|2.425378|0.171848|0.141926|0.208083|0.500000| |4.092893|5.637187|8.939360|17.794545|8.939737|5.640756|4.986571|4.084428|9.685793|6.774028|13.937423|4.527962|3.934075|4.159109|2.732243|4.158063|2.988281|0.080795|29.072254|2.575754|2.564924|4.950973|3.999969|2.134287|2.717236|2.883396|3.629686|0.099450|3.520862|3.107680|2.815900|2.828666|3.120831|3.525700|5.606255|2.458489|2.972909|3.111430|0.104758|0.096507|0.111102|0.216762|0.500000| |7.018052|8.944527|5.680335|4.978724|5.665732|8.966069|17.694744|7.094276|5.710531|3.330563|5.599566|2.762627|2.354934|2.791563|1.821680|2.932315|1.838343|0.049135|15.617117|1.672909|1.622124|2.969877|2.671136|1.433845|2.028229|2.270323|2.726851|0.083642|2.741116|2.857337|2.684109|2.458285|2.378319|2.497653|5.083031|2.152804|2.770586|2.436354|0.164613|0.216816|0.144817|0.124462|0.108063|0.500000| |3.363937|4.306522|3.959563|4.523835|6.522950|8.791480|5.965262|17.513021|8.801715|4.535253|6.602053|4.011817|3.133221|3.718692|2.299082|3.671979|2.212193|0.058634|18.699212|1.940930|1.808002|3.269127|2.923797|1.526530|2.830292|3.437864|4.498662|0.149131|4.786863|5.572686|4.777024|3.874203|3.566814|3.869182|7.392136|3.299049|4.183232|3.276913|0.084336|0.094450|0.083100|0.090188|0.106325|0.157284|0.500000| |3.839276|4.778907|3.994072|4.182833|5.569279|8.870943|7.322924|17.594164|6.610744|3.725903|5.843519|3.235489|2.655221|3.181869|2.016056|3.246521|1.969679|0.051958|16.586980|1.775501|1.675591|3.018349|2.750924|1.450223|2.398056|2.803642|3.429464|0.112533|3.405620|3.745914|3.347665|2.863199|2.694437|2.892689|5.730935|2.729339|3.537586|2.854129|0.098287|0.111272|0.090223|0.090812|0.096167|0.228061|0.302893|0.500000| |3.314179|4.254272|3.969230|4.606586|6.773087|8.827490|5.815970|17.551493|9.369212|5.116838|7.556326|4.390529|3.409631|3.979152|2.436266|3.852311|2.353115|0.060907|20.346912|2.092088|1.937820|3.461839|3.151019|1.635196|3.017182|3.643969|4.710278|0.169002|4.298294|4.513869|3.673926|3.103481|3.017598|3.436821|5.956761|3.447568|4.318794|3.483632|0.087086|0.090557|0.080243|0.090384|0.108749|0.150800|0.301711|0.301847|0.500000| |3.069173|4.038306|4.343810|5.919921|9.251267|7.184034|4.778838|7.178513|26.110632|9.432776|10.887152|7.520267|4.969151|5.343549|3.132230|4.778843|3.026900|0.079528|27.384491|2.520149|2.308427|4.211263|3.618297|1.855789|3.872124|4.788735|7.713269|0.232797|7.866475|6.807310|5.120612|4.529730|4.775482|6.046168|7.988965|4.017336|4.675600|4.160416|0.078191|0.080894|0.078885|0.099968|0.150870|0.112488|0.221316|0.141950|0.201516|0.500000| |1.483494|1.659089|1.830400|2.079302|2.097772|1.852982|1.671508|1.805472|3.244639|2.855206|5.319652|3.263018|4.225619|6.607712|7.176106|13.062174|8.867779|0.212032|36.145883|17.568248|9.010489|11.146849|12.930028|4.813598|3.834729|3.071872|2.826383|0.070623|2.485261|2.117636|1.911550|1.954187|2.225457|2.564836|3.948433|2.602085|3.131637|5.255569|0.040746|0.038807|0.040457|0.049750|0.063185|0.042930|0.050026|0.045759|0.053365|0.063561|0.500000| |1.627174|1.835728|2.032476|2.330795|2.362716|2.071542|1.854672|2.010909|3.672793|3.331574|6.400800|3.759517|4.968527|7.216558|6.808222|10.415177|8.772478|0.173549|45.446663|17.576320|8.976198|10.889502|13.316434|4.874874|4.093538|3.332248|3.123914|0.079478|2.624709|2.229388|1.971580|1.976445|2.228585|2.617498|3.952286|2.773268|3.302676|5.362457|0.045018|0.042318|0.043984|0.054879|0.070827|0.047382|0.054850|0.050717|0.060357|0.070485|0.303285|0.500000| |1.374754|1.488775|1.640227|1.778337|1.718254|1.546920|1.454777|1.470574|2.482495|2.086987|4.090118|2.131588|2.451670|3.320702|2.792971|4.797686|3.362929|0.090361|21.625738|4.395468|5.954197|9.172567|16.913578|17.670925|2.116925|1.896665|1.865641|0.049196|1.694741|1.514085|1.400526|1.423349|1.567010|1.728354|2.959049|1.692618|2.116403|2.835621|0.038568|0.035685|0.037887|0.046023|0.053801|0.037625|0.039847|0.038140|0.042811|0.047629|0.117815|0.120210|0.500000| |1.555934|1.696489|1.903089|2.076110|1.968389|1.742550|1.638501|1.627690|2.829062|2.410887|4.871637|2.401599|2.769112|3.597128|2.977687|4.901924|3.786419|0.102181|26.018400|4.727027|7.220989|12.750877|16.428576|17.641536|2.238832|2.025583|2.043019|0.053728|1.853539|1.640880|1.513195|1.542967|1.712022|1.900361|3.192567|1.778290|2.202285|2.909064|0.043660|0.039974|0.043025|0.053847|0.063974|0.041931|0.043893|0.041932|0.047232|0.053457|0.116074|0.126393|0.298482|0.500000| |1.414737|1.537807|1.713009|1.868066|1.787036|1.591034|1.493802|1.500726|2.590304|2.185056|4.284495|2.233105|2.591580|3.490087|2.989393|5.101822|3.753687|0.106898|23.501977|4.725360|7.202871|12.719517|16.423168|17.638814|2.183403|1.951581|1.937075|0.050371|1.786116|1.581896|1.473095|1.517805|1.692280|1.859738|3.160813|1.723514|2.142361|2.886799|0.039360|0.036635|0.039286|0.048338|0.057315|0.038420|0.040962|0.038712|0.043332|0.049730|0.126465|0.117248|0.298520|0.300037|0.500000| |2.228559|2.654165|2.656621|3.100559|3.906267|3.932036|3.120593|4.925821|6.611319|4.199125|5.906679|4.702865|3.680358|4.737798|2.798788|4.542676|2.502718|0.066167|19.890959|2.143318|1.916674|3.402992|3.074033|1.568913|4.008279|5.543010|7.018795|0.225036|8.905694|17.706798|8.959732|5.694204|4.957859|5.656609|9.625532|5.908932|7.417208|4.542900|0.057774|0.061583|0.057857|0.064994|0.081602|0.082535|0.173002|0.116204|0.144057|0.177124|0.056349|0.060182|0.040968|0.044174|0.042291|0.500000| |2.077809|2.396069|2.377536|2.660217|3.128840|3.188604|2.730560|3.674298|4.794398|3.069936|4.591693|3.256374|2.759631|3.617671|2.278699|3.797283|2.087638|0.057158|16.085346|1.806513|1.654446|2.981125|2.666790|1.383947|2.913478|3.545128|4.068797|0.113826|5.603431|8.847697|17.744528|8.964763|5.646064|4.954028|16.690827|3.706580|4.950963|3.489613|0.053000|0.058391|0.055159|0.059424|0.070448|0.073618|0.128587|0.092894|0.097058|0.119563|0.048176|0.049715|0.036179|0.038879|0.037836|0.214360|0.500000| |1.964537|2.270830|2.453246|2.845247|3.043548|2.721289|2.376404|2.701347|4.817050|3.453085|5.333009|3.783851|3.479291|4.547872|2.990487|4.912842|2.807441|0.081999|21.002911|2.293057|2.114630|3.936715|3.286086|1.699505|3.300410|3.569991|4.046962|0.096559|5.608779|4.960715|5.649940|8.959274|17.741886|8.863782|16.721106|3.189656|3.892655|3.848876|0.050305|0.052931|0.054198|0.063874|0.082255|0.060740|0.084562|0.066433|0.072978|0.109783|0.061167|0.060063|0.043437|0.047484|0.047470|0.107645|0.124649|0.500000| |2.091570|2.488320|2.766645|3.410116|3.746340|3.140717|2.620625|3.095394|6.674217|5.392282|7.823284|6.942613|6.317174|7.787310|4.622285|6.980553|4.194516|0.119015|32.881969|3.143547|2.772522|5.116991|4.163507|2.085989|5.241936|5.620018|6.886595|0.141278|8.896212|5.657460|4.952866|5.691310|8.980464|17.730602|9.633002|4.282678|4.786543|5.426005|0.054354|0.055292|0.056794|0.071047|0.102033|0.065456|0.094060|0.073503|0.087666|0.149196|0.081364|0.082062|0.052623|0.058354|0.057403|0.124101|0.107563|0.214769|0.500000| |1.492387|1.691229|1.806119|2.076147|2.244260|2.040293|1.782110|2.115297|3.655376|3.090795|5.106601|4.038239|4.835885|10.204437|7.658809|17.361540|4.796459|0.118166|27.396044|4.204459|3.165568|5.097703|5.020842|2.340360|9.406991|5.886447|4.193690|0.100732|3.560880|3.006462|2.610056|2.579815|2.893802|3.458398|5.036906|5.106166|5.862086|26.069284|0.040421|0.039851|0.040058|0.047442|0.060465|0.046402|0.060544|0.053217|0.063788|0.076431|0.123029|0.117297|0.061168|0.061936|0.062692|0.080638|0.064954|0.075620|0.104338|0.500000| |1.516104|1.721556|1.807521|2.071071|2.297050|2.135402|1.848666|2.286418|3.761601|3.063932|4.897207|4.004392|4.306068|7.995009|5.012989|9.495568|3.612799|0.090651|23.258820|3.194543|2.558350|4.219872|4.133677|1.986666|9.506724|7.417482|4.671336|0.115802|3.936798|3.451771|2.927397|2.780716|3.003390|3.574624|5.370780|7.882987|9.086411|26.035706|0.040953|0.040845|0.040377|0.046929|0.059047|0.048583|0.066175|0.057659|0.069706|0.080842|0.089994|0.091324|0.052408|0.053461|0.053119|0.095384|0.073392|0.076091|0.101318|0.313104|0.500000| 2009.811057 -12686.570189 4922.395034 -238.155623 -5992.519722 3980.313202 -2012.206520 2.001192 408B000000000010 4580E9D0019870E0 4500669B2855C2CA 41E3F53AE0000003 37D7F4B45CC1CAFF 43B3B3B4EF24C350