Version2.1 2021-01-15T04:52:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 08-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)NC(=O)N2CCc3c(sc4c3c(=O)n(cn4)Cc5ccccc5F)C2 C35498341 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)NC(=O)N2CCc3c(sc4c3c(=O)n(cn4)Cc5ccccc5F)C2 C01[X(C24H21F1N4O2S1)] 153 C1 526 Cc1ccc(cc1)NC(=O)N1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccc1F Cc1ccc(cc1)NC(=O)N1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccc1F Cc1ccc(NC(=O)N2CCc3c(C2)sc4N=CN(Cc5ccccc5F)C(=O)c34)cc1 InChIKey=NAIZKZXQJPHBTK-UHFFFAOYSA-N InChI=1S/C24H21FN4O2S/c1-15-6-8-17(9-7-15)27-24(31)28-11-10-18-20(13-28)32-22-21(18)23(30)29(14-26-22)12-16-4-2-3-5-19(16)25/h2-9,14H,10-13H2,1H3,(H,27,31) InChI=1/C24H21FN4O2S/c1-15-6-8-17(9-7-15)27-24(31)28-11-10-18-20(13-28)32-22-21(18)23(30)29(14-26-22)12-16-4-2-3-5-19(16)25/h2-9,14H,10-13H2,1H3,(H,27,31)/f/h27H Cc1ccc(cc1)NC(=O)N2CCc3c(sc4c3c(=O)n(cn4)Cc5ccccc5F)C2 C01[X(C24H21F1N4O2S1)] 153 C01 526 Cc1ccc(cc1)NC(=O)N1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccc1F O=C(N1CC[C]2=C(C1)S[C]1[C]2C(=O)N(C=N1)C[C]1[CH][CH][CH][CH][C]1F)N[C]1[CH][CH][C]([CH][CH]1)C C[C]1[CH][CH][C]([CH][CH]1)NC(=O)N2CCC3=C(C2)S[C]4N=CN(C[C]5[CH][CH][CH][CH][C]5F)C(=O)[C]34 InChIKey=NAIZKZXQJPHBTK-UHFFFAOYSA-N InChI=1S/C24H21FN4O2S/c1-15-6-8-17(9-7-15)27-24(31)28-11-10-18-20(13-28)32-22-21(18)23(30)29(14-26-22)12-16-4-2-3-5-19(16)25/h2-9,14H,10-13H2,1H3,(H,27,31) InChI=1/C24H21FN4O2S/c1-15-6-8-17(9-7-15)27-24(31)28-11-10-18-20(13-28)32-22-21(18)23(30)29(14-26-22)12-16-4-2-3-5-19(16)25/h2-9,14H,10-13H2,1H3,(H,27,31)/f/h27H 3111.2326815514 -1785.5911508 1-A 25574.9868 117 409 526 |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| -91.97973 -26.32397 -20.53778 -20.50924 -15.64125 -15.59222 -15.58621 -15.58052 -11.37488 -11.37079 -11.34834 -11.34029 -11.32013 -11.29561 -11.29132 -11.27258 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 7 6 8 7 6 6 6 6 16 6 6 6 8 7 6 7 6 6 6 6 6 6 6 9 6 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 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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 1.00783 5110.8234 43817.5511 44820.9277 0.99999 0.00329 -0.00204 -0.00339 0.99858 -0.05323 0.00187 0.05324 0.99858 1 0.01695 0.00198 0.00193 0.35312 0.04119 0.04027 8.13 27.19 29.02 42.14 47.43 58.20 65.23 84.91 109.25 138.96 154.33 185.68 193.14 212.08 253.93 266.86 290.18 348.11 354.33 419.87 433.53 445.41 464.64 489.63 501.31 508.93 529.29 571.80 616.58 642.18 649.04 659.22 685.45 695.11 722.53 748.92 773.54 820.48 824.98 836.82 853.14 869.71 890.10 908.10 950.95 1007.51 1014.57 1046.21 1051.29 1072.27 1121.18 1127.84 1174.64 1190.25 1212.53 1216.31 1236.98 1250.76 1281.42 1311.52 1321.53 1344.77 1354.50 1391.75 1400.57 1416.88 1498.60 1522.67 1526.70 1551.57 1565.59 1571.81 1579.99 1580.85 1591.36 1595.17 1607.33 1607.69 1632.77 1657.68 1665.75 1688.66 1730.34 1746.83 1758.59 1765.34 1803.65 1858.78 1866.49 1883.64 1888.37 1907.95 1916.40 1925.21 1943.16 1981.29 1982.62 1992.13 2008.64 2010.89 2039.21 2059.76 2105.85 2133.56 2152.49 2178.27 2213.49 2223.25 2247.72 2253.92 2256.04 2270.19 2287.63 2336.51 2340.30 2348.29 2361.21 2372.95 2377.53 2392.47 2412.26 2428.66 2441.80 2465.14 2575.06 2577.98 2585.14 2619.81 2622.20 2627.12 2771.60 2794.01 4532.06 4591.44 4604.66 4644.95 4678.13 4682.08 4699.38 4712.46 4734.60 4803.25 4823.59 4833.25 4836.74 4840.80 4848.74 4858.22 4881.24 4899.24 4907.01 4955.03 5620.94 0.446836 0.472636 0.473580 0.384762 -1785.144315 -1785.118515 -1785.117571 -1785.206389 2.978970D-04 MUNgauss RevisionA2.0 retrievium 15-Jan-2021 DUDE Cc1ccc(cc1)NC(=O)N2CCc3c(sc4c3c(=O)n(cn4)Cc5ccccc5F)C2 C35498341 RHF 6-31G(d) (6D,10F) C1 448.136926 |X|Y|Z| 42.165906 35.674094 150.081180 60.890126 28 6 7 16 23 4 1 |36.858105| |12.607271|36.858105| |7.529515|13.760474|36.858105| |5.002550|7.891808|13.738740|36.858105| |4.407976|6.777473|7.907942|13.752634|36.858105| |5.002309|7.848552|6.888871|7.967155|13.687489|36.858105| |7.542576|13.681177|8.028152|6.942626|7.947553|13.797890|36.858105| |3.322923|4.512182|5.173731|7.935474|13.481340|7.732101|5.133494|53.358707| |2.858082|3.678475|3.936098|5.237184|7.692394|6.246858|4.324511|18.862706|36.858105| |2.904818|3.693107|3.734417|4.635442|6.705463|6.564952|4.555226|11.470436|15.845659|73.516695| |2.395330|2.953378|3.189848|4.081864|5.197501|4.356943|3.321545|11.181210|13.903674|15.028853|53.358707| |2.102055|2.510264|2.643410|3.204230|3.892836|3.518212|2.815153|7.098571|7.827603|12.372893|17.777486|36.858105| |1.877377|2.196210|2.281566|2.688401|3.190149|2.981177|2.454137|5.520684|5.365623|8.824884|10.523734|12.498524|36.858105| |1.804674|2.103306|2.223071|2.630232|3.032666|2.758120|2.300322|5.281608|4.666059|7.167589|9.267007|7.714283|12.655314|36.858105| |1.932888|2.280618|2.468799|2.994414|3.417605|2.975426|2.460597|6.203620|5.170372|7.352043|10.714314|6.925757|7.682388|14.210810|36.858105| |1.745716|2.017467|2.194026|2.591402|2.814186|2.474423|2.123457|4.764423|3.634658|5.415009|6.364023|4.253680|4.724082|7.362685|10.887259|388.023441| |1.567693|1.785683|1.897211|2.187530|2.398508|2.189843|1.899759|3.939937|3.133506|4.912252|5.385647|4.009195|5.025979|8.132704|7.710324|78.338695|36.858105| |1.604754|1.835369|1.928930|2.228107|2.498645|2.311478|1.983244|4.143329|3.461475|5.519361|6.127512|4.947968|7.198708|13.166306|8.264739|52.721663|13.993916|36.858105| |1.465934|1.654079|1.714743|1.942632|2.166735|2.053482|1.790080|3.477292|2.903645|4.831969|4.854486|4.073072|5.845687|7.308577|5.140061|34.319531|7.874716|13.138527|36.858105| |1.452958|1.634861|1.678116|1.889405|2.122736|2.042667|1.783145|3.372631|2.871345|4.921427|4.708558|4.140874|6.073093|6.225053|4.384780|27.449558|5.369654|8.050350|15.876580|73.516695| |1.348287|1.505500|1.561808|1.749693|1.917316|1.819976|1.611572|3.017370|2.441353|4.067171|3.950985|3.170981|4.115812|5.051977|4.105002|31.012825|7.209909|8.033712|13.585277|14.919292|53.358707| |1.338137|1.492578|1.561513|1.750594|1.894243|1.778545|1.581737|2.977455|2.350811|3.853035|3.790214|2.920401|3.603328|4.630140|4.120612|35.259162|8.601071|7.089393|7.882787|9.663113|19.090495|36.858105| |1.423425|1.598958|1.690855|1.915201|2.065083|1.908085|1.686679|3.289545|2.564145|4.107904|4.199120|3.131751|3.779547|5.210637|4.998569|49.978179|13.981591|7.848725|6.650979|8.338475|11.038960|14.953314|53.358707| |1.239810|1.370304|1.409588|1.558828|1.699460|1.635202|1.465496|2.622204|2.113597|3.595321|3.320392|2.679505|3.360315|3.767295|3.152355|23.205500|4.634646|5.091693|7.711703|12.351170|17.634675|7.806427|7.097905|36.858105| |1.190510|1.307268|1.338365|1.467405|1.592238|1.543682|1.395451|2.424576|1.924048|3.282615|2.958295|2.321061|2.831987|3.148074|2.743039|20.627064|3.900488|4.038675|5.304449|8.666495|10.399507|6.346139|6.163854|12.603856|36.858105| |1.102864|1.202527|1.232291|1.341894|1.440512|1.395989|1.273784|2.171628|1.702366|2.906856|2.587295|2.008913|2.373180|2.620821|2.358011|18.059194|3.258796|3.241659|3.954138|6.527608|7.271645|5.105646|5.262446|7.514546|13.725880|36.858105| |1.060449|1.149774|1.173773|1.269257|1.357264|1.322740|1.215562|2.025597|1.573074|2.694788|2.357021|1.805286|2.097964|2.292796|2.101963|16.101851|2.787290|2.744344|3.198413|5.355219|5.466158|3.983677|4.417203|4.995079|7.874686|13.733969|36.858105| 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|4.086255|5.633631|8.931621|17.684231|8.914343|5.651231|4.985527|9.940230|4.916030|7.415748|5.571463|3.196983|2.678607|2.681950|3.126260|19.555812|2.268675|2.277772|1.966286|3.367037|2.421408|1.796786|2.701664|1.575900|1.478298|1.355842|1.278913|1.299329|1.405171|1.505723|3.680067|4.117525|0.098702|0.100222|0.112888|0.217273|0.500000| |4.091098|5.616460|4.967222|5.663254|8.909596|17.805965|8.939165|9.575407|6.737507|14.130649|6.306310|3.828364|3.273107|2.939488|3.087661|17.891698|2.272788|2.444206|2.186702|3.909674|2.609786|1.851398|2.681958|1.725415|1.626511|1.460256|1.381487|1.432045|1.587551|1.705191|4.316072|3.764994|0.108993|0.107405|0.095893|0.107748|0.124209|0.500000| 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|1.989368|2.350479|2.509139|3.023427|3.517845|3.127132|2.571326|6.225904|6.157231|9.754376|12.454674|17.507248|8.876512|6.816766|6.421455|29.827965|3.925481|4.704636|3.902987|6.976956|4.217880|2.884159|4.223449|2.626412|2.248939|1.968277|1.759177|1.746046|1.930522|2.211333|5.587498|6.980267|0.052233|0.053952|0.052424|0.063464|0.085854|0.091606|0.065757|0.125742|0.500000| |2.171722|2.590891|2.671281|3.186157|3.936070|3.711196|2.962200|6.810236|7.765076|15.042924|12.584667|17.712763|8.826061|5.589018|5.035156|24.517835|3.320203|4.021445|3.536030|6.634163|3.832047|2.572588|3.676156|2.457501|2.155344|1.876760|1.700351|1.716754|1.920296|2.178865|5.621577|5.661168|0.057301|0.059323|0.056043|0.065961|0.086076|0.115382|0.076797|0.124312|0.301673|0.500000| |1.725185|1.988156|2.054091|2.376126|2.757753|2.613020|2.202791|4.585035|4.287494|7.390860|7.649620|8.856232|17.602581|8.911546|5.802196|29.029931|4.618827|6.674448|6.257306|12.880101|5.856025|3.611793|4.949639|3.607794|2.943882|2.458553|2.145509|2.136209|2.428394|2.902352|7.671429|4.849250|0.046343|0.046841|0.045272|0.052224|0.065902|0.079187|0.058169|0.090532|0.219147|0.206894|0.500000| |1.917912|2.241315|2.287212|2.665923|3.217337|3.108723|2.549575|5.440756|5.270326|9.102487|9.192653|8.830922|17.545905|8.920600|6.205401|29.723677|4.488807|6.181279|5.432318|10.420511|5.340804|3.405924|4.772649|3.290144|2.853915|2.372001|2.122327|2.175740|2.527464|2.969598|8.172556|5.434836|0.051964|0.051621|0.049753|0.057167|0.072339|0.097521|0.067439|0.103500|0.173994|0.217571|0.303873|0.500000| |1.251080|1.384212|1.444651|1.604121|1.719893|1.623471|1.459108|2.662966|2.078782|3.435931|3.279683|2.508892|3.002165|3.672020|3.367739|28.661140|5.940503|5.066839|5.687311|7.827869|12.598148|17.742509|12.831198|7.469152|6.971195|6.203890|4.693171|4.101179|4.292085|5.362293|10.643428|2.665372|0.034296|0.033440|0.033766|0.038227|0.045721|0.046762|0.038826|0.056063|0.069148|0.062481|0.084158|0.079885|0.500000| |1.182631|1.302386|1.343906|1.482330|1.602433|1.536122|1.383906|2.461843|1.973082|3.356526|3.088644|2.494487|3.036321|3.382167|2.901113|21.637083|4.179396|4.420312|6.095702|9.960844|12.416865|6.908836|6.537688|17.590095|8.926430|7.289953|4.765943|3.979465|4.180448|5.602783|11.117883|2.371911|0.032364|0.031958|0.031750|0.035441|0.041821|0.044738|0.037165|0.050849|0.069290|0.063698|0.091387|0.080959|0.200216|0.500000| |1.255336|1.388059|1.419854|1.568617|1.722504|1.670171|1.493983|2.654458|2.168843|3.738144|3.395675|2.803069|3.573184|3.805115|3.097750|21.691288|4.172636|4.912603|7.793832|15.312336|12.673660|5.790467|5.904545|17.699221|8.873395|5.851043|4.288693|3.982051|4.624120|6.784722|15.578987|2.530279|0.034433|0.033980|0.033452|0.037125|0.043788|0.049324|0.040322|0.054005|0.075774|0.072351|0.109883|0.098468|0.147848|0.303053|0.500000| |1.070417|1.165818|1.198616|1.305185|1.394344|1.345561|1.229767|2.101909|1.646107|2.807815|2.506864|1.954928|2.284892|2.522938|2.283858|17.580152|3.148550|3.105445|3.747729|6.188923|6.857492|4.930544|5.121304|6.973876|8.942683|17.702672|8.926710|5.655041|4.955813|5.692630|9.620891|1.935500|0.029476|0.028877|0.028857|0.031824|0.036777|0.038941|0.033191|0.043477|0.053871|0.050666|0.066313|0.062487|0.170672|0.224199|0.150973|0.500000| |1.004569|1.084563|1.107926|1.193273|1.268186|1.235354|1.141273|1.882400|1.453644|2.492200|2.165947|1.653087|1.892514|2.058838|1.911226|14.694809|2.485518|2.424537|2.763931|4.649673|4.613316|3.436517|3.926610|4.078372|5.623276|8.914272|17.731172|8.911226|5.641885|4.990214|8.328894|1.665090|0.027860|0.027061|0.027113|0.029501|0.033456|0.035689|0.030990|0.038798|0.045019|0.043381|0.053760|0.052896|0.112656|0.113436|0.099239|0.215603|0.500000| |1.053066|1.135550|1.150538|1.234267|1.319808|1.299572|1.202541|1.946960|1.499339|2.582529|2.207760|1.665178|1.911891|2.058727|1.913780|14.485345|2.405193|2.377441|2.666866|4.539794|4.234824|3.092156|3.665125|3.540805|4.923747|5.648478|8.913680|17.726767|8.932502|5.684985|9.621582|1.683181|0.029417|0.028296|0.028304|0.030506|0.034313|0.037766|0.032843|0.039808|0.044510|0.044013|0.053418|0.054836|0.094798|0.090560|0.090657|0.124236|0.214442|0.500000| 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