Version2.0 2020-07-31T12:09:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](c1[nH]c2ccccc2n1)NC(=O)NC[C@H]3CCN(C3)c4ccc(cc4)F C66343161 RHF 6-31G(d) (6D,7F) C[C@H](c1[nH]c2ccccc2n1)NC(=O)NC[C@H]3CCN(C3)c4ccc(cc4)F C01[X(C21H24F1N5O1)] 150 C1 468 Fc1ccc(cc1)N1CC[C@@H](C1)CNC(=O)N[C@@H](c1nc2c([nH]1)cccc2)C Fc1ccc(cc1)N1CC[C@@H](C1)CNC(=O)N[C@@H](c1nc2c([nH]1)cccc2)C C[C@@H](NC(=O)NC[C@H]1CCN(C1)c2ccc(F)cc2)c3[nH]c4ccccc4n3 InChIKey=GOGBAGWIWJKMDZ-HUUCEWRRSA-N InChI=1S/C21H24FN5O/c1-14(20-25-18-4-2-3-5-19(18)26-20)24-21(28)23-12-15-10-11-27(13-15)17-8-6-16(22)7-9-17/h2-9,14-15H,10-13H2,1H3,(H,25,26)(H2,23,24,28)/t14-,15-/m1/s1 InChI=1/C21H24FN5O/c1-14(20-25-18-4-2-3-5-19(18)26-20)24-21(28)23-12-15-10-11-27(13-15)17-8-6-16(22)7-9-17/h2-9,14-15H,10-13H2,1H3,(H,25,26)(H2,23,24,28)/t14-,15-/m1/s1/f/h23-25H C[C@H](c1[nH]c2ccccc2n1)NC(=O)NC[C@H]3CCN(C3)c4ccc(cc4)F C01[X(C21H24F1N5O1)] 150 C01 468 Fc1ccc(cc1)N1CC[C@@H](C1)CNC(=O)N[C@@H](c1nc2c([nH]1)cccc2)C O=C(N[C@@H](C1=[N][C]2[C]([CH][CH][CH][CH]2)N1)C)NC[C@H]1CC[N@](C1)[C]1[CH][CH][C]([CH][CH]1)F C[C@@H](NC(=O)NC[C@H]1CCN(C1)[C]2[CH][CH][C](F)[CH][CH]2)C3=N[C]4[CH][CH][CH][CH][C]4N3 InChIKey=GOGBAGWIWJKMDZ-HUUCEWRRSA-N InChI=1S/C21H24FN5O/c1-14(20-25-18-4-2-3-5-19(18)26-20)24-21(28)23-12-15-10-11-27(13-15)17-8-6-16(22)7-9-17/h2-9,14-15H,10-13H2,1H3,(H,25,26)(H2,23,24,28)/t14-,15-/m1/s1 InChI=1/C21H24FN5O/c1-14(20-25-18-4-2-3-5-19(18)26-20)24-21(28)23-12-15-10-11-27(13-15)17-8-6-16(22)7-9-17/h2-9,14-15H,10-13H2,1H3,(H,25,26)(H2,23,24,28)/t14-,15-/m1/s1/f/h23-25H 2337.1596588182 -1255.7931219 1-A 24784.0412 101 367 468 |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| -26.30452 -20.50987 -15.62329 -15.57625 -15.57336 -15.55238 -15.55148 -11.36690 -11.32015 -11.31943 -11.28628 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|2.360750|2.581654|0.071765|2.275475|2.691158|0.052733|1.833569|1.623186|1.547315|1.630558|1.840325|1.978669|3.114245|4.246057|3.837568|6.511482|6.786086|7.485361|12.426203|0.248262|7.844248|8.194998|17.863450|36.858105| |1.828987|1.984148|0.055741|1.814946|2.211694|0.043592|1.537047|1.391534|1.343602|1.412641|1.563010|1.644049|2.501046|3.103087|2.632779|4.566453|4.250376|3.874907|5.161960|0.129145|5.147510|7.757969|18.194298|7.741787|36.858105| |1.768269|1.900617|0.054030|1.727144|2.125423|0.042282|1.468305|1.335122|1.282270|1.335261|1.466428|1.550617|2.347322|2.918599|2.487929|4.444724|3.881902|3.538315|4.291992|0.104464|4.283288|6.021187|10.483484|6.144462|13.686247|36.858105| |1.573415|1.672887|0.047504|1.535149|1.910585|0.038150|1.327342|1.217934|1.174023|1.218817|1.326890|1.394077|2.086069|2.527616|2.112213|3.788595|3.220875|2.829762|3.288678|0.083252|3.286608|4.291445|6.939660|4.326981|7.884915|13.762070|36.858105| |1.463731|1.553222|0.043750|1.441643|1.798166|0.035782|1.259828|1.160940|1.126745|1.174675|1.275889|1.328664|1.976111|2.345249|1.928160|3.411031|2.947062|2.530480|2.970173|0.077978|2.970685|3.792707|6.192824|3.777485|6.895900|8.015900|13.821282|36.858105| |1.492988|1.592515|0.044498|1.486846|1.844226|0.036465|1.298867|1.194435|1.164817|1.223191|1.334241|1.381987|2.058608|2.428704|1.985179|3.451842|3.084458|2.631580|3.196875|0.086240|3.198168|4.102353|7.003928|4.042261|7.885176|6.872439|7.907833|13.838745|36.858105| |1.657449|1.786273|0.049761|1.659947|2.036072|0.040043|1.430469|1.304684|1.270488|1.341082|1.476441|1.534337|2.309043|2.770920|2.289182|3.930422|3.652569|3.175843|4.097661|0.110583|4.095570|5.534705|10.720923|5.411692|13.725957|7.969021|6.878498|8.021252|13.747405|36.858105| |1.333231|1.404630|0.039573|1.311104|1.648691|0.032910|1.158788|1.074793|1.045212|1.086243|1.171932|1.216101|1.794447|2.096670|1.704816|3.028980|2.564538|2.160022|2.462524|0.065333|2.463623|3.014558|4.698771|3.003955|4.653273|5.307568|8.161288|14.308426|8.160119|5.307027|97.533100| |17.571965|8.803384|0.173897|6.895188|7.590274|0.147771|4.328209|3.411504|2.912617|2.909479|3.402876|4.329659|7.458314|9.482910|5.207113|8.538787|5.540228|3.277435|2.690200|0.074768|2.481023|2.087539|2.757182|2.290518|1.778739|1.705719|1.523382|1.428613|1.466194|1.627486|2.932339|0.500000| |17.611772|8.880405|0.214967|5.539383|6.338384|0.132855|3.563378|2.906069|2.487596|2.455550|2.807077|3.480578|5.880849|9.622888|6.368275|12.246288|6.156951|3.763808|2.930791|0.078438|2.676445|2.257472|2.971813|2.517175|1.917196|1.867924|1.656767|1.530094|1.551943|1.722772|3.129738|0.299942|0.500000| |17.539553|8.739786|0.213355|6.824102|9.032496|0.208390|4.602440|3.687865|2.990258|2.837202|3.185702|4.108907|6.565758|7.611308|4.575233|8.350759|4.762798|2.930499|2.427150|0.065698|2.309120|1.976486|2.569938|2.106913|1.677573|1.634622|1.467724|1.367368|1.388222|1.527885|2.820607|0.300248|0.301442|0.500000| |3.295565|3.526492|0.095655|4.590593|8.948286|0.180914|8.824705|17.717952|8.878977|5.594789|4.870770|5.576418|5.852808|3.969230|2.475439|4.241204|2.982075|1.895439|1.740845|0.048076|1.777562|1.569161|1.994627|1.537261|1.326042|1.281363|1.173567|1.116607|1.143041|1.242309|2.333756|0.089013|0.078000|0.100977|0.500000| |2.523048|2.728185|0.072648|3.455334|5.601212|0.104833|5.707046|8.967077|17.718813|8.892895|5.627603|4.970459|4.987178|3.327443|2.107734|3.535875|2.650475|1.700513|1.607368|0.045055|1.654699|1.473113|1.877620|1.425265|1.253072|1.199924|1.104902|1.062918|1.096802|1.189723|2.228058|0.070613|0.061457|0.073138|0.214625|0.500000| |2.463234|2.739824|0.071065|3.483007|5.028662|0.089242|5.000005|5.625425|8.899317|17.720195|8.955106|5.680795|5.608598|3.540738|2.224590|3.617348|2.883504|1.829619|1.762049|0.050273|1.821949|1.606345|2.047915|1.543612|1.355077|1.278391|1.172263|1.135836|1.185694|1.295820|2.370034|0.070505|0.060365|0.068190|0.123703|0.216108|0.500000| |3.051802|3.587592|0.089047|4.742519|5.978604|0.099705|5.623706|4.871756|5.597245|8.874414|17.730854|8.878915|9.156691|4.893903|2.938751|4.556809|3.857262|2.344971|2.252671|0.065302|2.320927|1.975301|2.508561|1.908180|1.622131|1.507695|1.362125|1.316310|1.386418|1.540741|2.714231|0.088753|0.073840|0.080376|0.106142|0.123652|0.213920|0.500000| 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