Version2.4 2021-05-21T07:54:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1NC(=O)c2cnn3c2N=C(C[C@@H]3c4ccc(cc4)F)C(=O)[O-] C33288033 RHF 6-31G(d) (6D,7F) Cc1ccccc1NC(=O)c2cnn3c2N=C(C[C@@H]3c4ccc(cc4)F)C(=O)[O-] C01[X(C21H16F1N4O3)] 129 C1 467 Fc1ccc(cc1)[C@H]1CC(=Nc2n1ncc2C(=O)Nc1ccccc1C)C(=O)[O-] Fc1ccc(cc1)[C@H]1CC(=Nc2n1ncc2C(=O)Nc1ccccc1C)C(=O)[O-] Cc1ccccc1NC(=O)c2cnn3[C@H](CC(=Nc23)C([O-])=O)c4ccc(F)cc4 InChIKey=DJLRPBMTPCMAFN-GOSISDBHSA-M InChI=1S/C21H17FN4O3/c1-12-4-2-3-5-16(12)25-20(27)15-11-23-26-18(13-6-8-14(22)9-7-13)10-17(21(28)29)24-19(15)26/h2-9,11,18H,10H2,1H3,(H,25,27)(H,28,29)/p-1/t18-/m1/s1 InChI=1/C21H17FN4O3/c1-12-4-2-3-5-16(12)25-20(27)15-11-23-26-18(13-6-8-14(22)9-7-13)10-17(21(28)29)24-19(15)26/h2-9,11,18H,10H2,1H3,(H,25,27)(H,28,29)/p-1/t18-/m1/s1/fC21H16FN4O3/h25H/q-1 Cc1ccccc1NC(=O)c2cnn3c2N=C(C[C@@H]3c4ccc(cc4)F)C(=O)[O-] C01[X(C21H16F1N4O3)] 129 C01 467 Fc1ccc(cc1)[C@H]1CC(=Nc2n1ncc2C(=O)Nc1ccccc1C)C(=O)[O-] O=[C]([O])C1=N[C]2[C]([CH][N][N@@]2[C@H](C1)[C]1[CH][CH][C]([CH][CH]1)F)C(=O)N[C]1[CH][CH][CH][CH][C]1C C[C]1[CH][CH][CH][CH][C]1NC(=O)[C]2[CH][N]N3[C]2N=C(C[C@@H]3[C]4[CH][CH][C](F)[CH][CH]4)C([O])=O InChIKey=GVWYOZMXZFIYBO-GOSISDBHSA-N InChI=1S/C21H16FN4O3/c1-12-4-2-3-5-16(12)25-20(27)15-11-23-26-18(13-6-8-14(22)9-7-13)10-17(21(28)29)24-19(15)26/h2-9,11,18H,10H2,1H3,(H,25,27)/t18-/m1/s1 InChI=1/C21H16FN4O3/c1-12-4-2-3-5-16(12)25-20(27)15-11-23-26-18(13-6-8-14(22)9-7-13)10-17(21(28)29)24-19(15)26/h2-9,11,18H,10H2,1H3,(H,25,27)/t18-/m1/s1/f/h25H 2522.6993960712 -1346.4098009 1-A 16419.0676 102 365 467 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.24271 -20.43659 -20.32374 -20.32251 -15.54841 -15.51331 -15.49618 -15.44409 -11.26789 -11.25387 -11.21542 -11.20709 -11.20262 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21.9403 6.0847 4.4308 19.0822 12.2942 12.6599 0.7405 1.4985 15.2077 46.5124 20.1590 44.2744 30.0376 73.5749 5.5058 27.2642 1.7562 57.0668 75.0447 4.6879 46.2588 5.3426 15.7489 4.6935 6.2543 5.3122 0.2093 1.9933 2.7223 30.3562 18.1663 10.0688 0.8831 26.3909 88.5736 39.8196 11.0921 12.5417 62.8168 17.1199 4.8421 12.9542 1.5201 4.9270 5.7666 46.3558 149.6186 397.4650 71.4829 128.1891 30.4310 60.8294 60.5390 25.8655 469.1168 62.0198 1.4306 170.2399 2.5131 2.6553 124.9263 33.1369 6.2606 145.3866 65.9319 130.1491 568.4827 397.5766 146.5613 10.0502 3.7476 33.6311 272.3408 622.8433 317.3130 39.8855 30.0418 34.0683 9.6024 35.4808 11.3564 10.6428 36.4064 13.2267 58.2130 10.6933 15.7366 6.0559 25.4507 6.0692 26.4242 5.3813 2.0983 2.3270 0.9578 6.0129 2.0951 2.1700 1.1022 3.2820 1.5554 0.9438 1.8519 0.3818 3.3809 0.6433 0.1862 0.9950 4.0728 2.2186 0.6630 2.6074 3.2939 0.6739 3.1733 0.8141 0.7887 1.6709 0.0110 0.7143 2.2454 4.7401 1.5517 4.4479 1.8808 2.3680 0.3102 3.6702 2.4518 1.2308 9.2345 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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 6804.8244 24314.4560 29582.8815 0.99993 -0.01198 0.00016 0.01198 0.99985 0.01234 -0.00031 -0.01234 0.99992 1 0.01273 0.00356 0.00293 0.26521 0.07423 0.06101 15.73 28.11 40.20 49.72 56.54 71.35 86.95 97.50 136.19 172.85 191.37 225.16 252.96 282.34 301.26 330.25 350.52 376.67 412.55 438.05 459.03 476.19 484.28 569.83 638.92 649.55 664.20 671.73 709.53 719.62 761.20 773.93 807.15 843.85 850.11 872.64 890.02 966.89 979.34 999.55 1035.05 1092.48 1121.62 1150.07 1155.61 1168.51 1194.44 1224.76 1230.32 1250.57 1263.51 1306.55 1316.42 1325.46 1332.81 1357.34 1389.54 1423.54 1432.68 1460.37 1523.38 1529.24 1537.53 1570.28 1574.15 1603.86 1610.65 1618.85 1653.75 1661.66 1679.58 1704.00 1709.55 1749.13 1796.26 1821.06 1825.63 1847.20 1871.66 1876.97 1897.85 1911.68 1916.39 1945.23 1984.46 2017.24 2045.91 2072.30 2072.90 2097.80 2141.46 2182.81 2192.77 2203.90 2254.68 2278.38 2287.95 2307.59 2325.88 2344.33 2357.66 2386.82 2394.50 2442.91 2469.33 2519.91 2572.46 2586.53 2609.85 2624.39 2649.28 2804.19 2839.31 4582.80 4605.95 4648.86 4657.15 4717.40 4761.15 4808.16 4830.07 4841.03 4857.85 4870.04 4884.47 4893.83 4902.34 4989.88 5643.06 0.365660 0.388461 0.389405 0.308354 -1346.044141 -1346.021340 -1346.020396 -1346.101447 2.718464D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE Cc1ccccc1NC(=O)c2cnn3c2N=C(C[C@@H]3c4ccc(cc4)F)C(=O)[O-] C33288033 RHF 6-31G(d) (6D,10F) C1 391.120644 |X|Y|Z| 111.993966 57.510288 23.848257 53.554866 23 6 7 19 4 |36.858105| |12.593820|36.858105| |7.594838|13.746087|36.858105| |5.017098|7.869486|13.757610|36.858105| |4.437928|6.852092|8.001724|13.789406|36.858105| |4.993094|7.880298|6.901329|7.914379|13.756030|36.858105| |7.486456|13.562378|7.930683|6.820903|7.917699|13.681315|36.858105| |6.700465|7.932443|5.193969|4.540980|5.136412|7.761753|13.577953|53.358707| |4.536687|5.105420|3.880734|3.659884|4.312416|6.273583|7.568638|18.763326|36.858105| |3.753156|4.423575|3.612949|3.625168|4.524713|6.625650|6.501811|11.417661|15.928962|73.516695| |3.993193|4.027390|3.156106|2.919915|3.257474|4.253209|5.085702|10.911716|12.899273|14.314555|36.858105| |4.112299|3.818028|2.998226|2.694795|2.881542|3.584482|4.403269|8.724822|7.334388|9.369168|13.464007|36.858105| |3.302822|3.054763|2.502769|2.282698|2.422090|2.910612|3.410331|6.163582|5.180944|7.402679|8.447954|14.692540|53.358707| |2.931964|2.824319|2.352771|2.196471|2.375860|2.866621|3.238525|5.779360|5.257269|7.902753|8.744774|9.107139|19.274167|53.358707| |3.153515|3.166922|2.607840|2.465566|2.740211|3.420154|3.824826|7.110015|7.394852|11.003914|13.766224|8.654801|11.559954|19.301787|36.858105| |2.743313|2.833817|2.406303|2.334364|2.630639|3.232201|3.423653|5.916605|5.959409|10.335096|7.603769|5.349687|7.301585|10.804403|13.811032|53.358707| |2.344819|2.389093|2.074747|2.020341|2.243320|2.664010|2.787939|4.606848|4.289301|7.562738|5.297473|4.318759|6.401891|9.529487|8.404964|20.388771|36.858105| |2.198051|2.183496|1.902416|1.832461|1.996648|2.332895|2.479691|4.074116|3.636435|6.197803|4.679131|4.297986|7.074739|10.849907|7.003454|10.603898|12.563431|36.858105| |2.437633|2.348103|2.012590|1.898082|2.036666|2.388135|2.626499|4.421664|3.836154|6.143376|5.333108|5.464491|10.530295|17.865186|7.771698|8.972295|7.510841|12.439138|36.858105| |2.439463|2.323296|1.994663|1.870508|1.989702|2.316412|2.563307|4.275978|3.586099|5.694737|4.808277|4.925094|8.961538|12.577958|6.553485|8.045917|6.609536|8.866929|17.528475|0.500000| |2.207519|2.100844|1.824717|1.718165|1.820632|2.094984|2.295993|3.759622|3.140066|5.087579|4.126606|4.590449|8.919649|10.485174|5.139777|6.024323|4.921371|7.525383|12.568401|0.249327|36.858105| |2.015351|1.899081|1.668861|1.568436|1.642997|1.861031|2.034842|3.256989|2.631903|4.288198|3.300713|3.661197|6.619672|7.145677|3.909291|4.808584|3.931300|5.478919|7.585514|0.206077|13.756298|36.858105| |1.827204|1.719819|1.528864|1.439962|1.498683|1.676750|1.821440|2.860340|2.275804|3.748606|2.761338|3.079727|5.299256|5.398859|3.128972|3.888396|3.123042|4.091482|5.012976|0.133846|7.877033|13.718193|36.858105| |1.795423|1.699026|1.514648|1.431284|1.492149|1.667056|1.802594|2.819173|2.251015|3.734747|2.709950|3.043948|5.156457|5.127922|3.012984|3.707580|2.936016|3.786940|4.453404|0.111934|6.894343|8.030151|13.874850|36.858105| |1.923341|1.835032|1.625274|1.539530|1.618181|1.824741|1.971863|3.117477|2.536343|4.214502|3.101369|3.505025|6.016042|5.987037|3.461487|4.164967|3.267875|4.270449|4.999097|0.116729|7.889436|6.890222|7.912707|13.802772|36.858105| |2.142737|2.053825|1.793588|1.696850|1.801109|2.065544|2.246359|3.643134|3.050715|5.014540|3.917301|4.424549|8.153372|8.654000|4.603474|5.347220|4.221831|5.912920|7.502066|0.155775|13.680220|7.983271|6.873427|8.017540|13.793650|36.858105| |1.631023|1.544399|1.391716|1.318500|1.366810|1.510071|1.622764|2.495999|1.966130|3.289693|2.302688|2.563724|4.158748|4.077996|2.498997|3.120234|2.445619|3.015346|3.394014|0.087642|4.648110|5.302815|8.156720|14.266317|8.146556|5.304531|97.533100| |2.041728|2.107227|1.875697|1.857401|2.065587|2.394744|2.430626|3.832156|3.424298|6.319539|3.834280|3.222316|4.634836|6.082892|5.113696|10.490346|12.320513|7.367384|4.902877|0.129855|3.733174|3.222175|2.676193|2.519958|2.729942|3.312816|4.863742|36.858105| |2.041021|2.117445|1.896647|1.885072|2.094996|2.412124|2.432599|3.775107|3.291515|6.077755|3.547666|2.973219|4.176860|5.262234|4.481516|8.854532|8.074552|5.365123|4.109631|0.115410|3.191767|2.854181|2.397092|2.237047|2.378376|2.820292|4.378433|15.637582|73.516695| |1.853090|1.910264|1.717774|1.708718|1.893327|2.166750|2.182472|3.391476|2.993558|5.575935|3.327780|2.892992|4.205430|5.362746|4.272803|7.761011|8.317231|6.797004|4.425396|0.113247|3.626369|3.146507|2.679325|2.566958|2.796040|3.335936|4.988235|15.464771|15.089154|73.516695| |17.522762|8.793449|5.867231|4.278627|3.961569|4.563281|6.659901|9.213123|4.722643|6.786946|4.327072|4.742130|5.046286|4.309138|3.335935|3.831834|2.409693|2.297339|2.587382|0.071001|2.372036|2.146826|1.951945|1.934839|2.090898|2.331052|3.945207|2.067194|3.619048|3.358399|0.500000| |17.506453|8.774026|5.911590|4.291281|3.953514|4.530422|6.569349|8.990070|4.587301|6.614620|4.193062|4.308699|4.767155|4.253684|3.354742|3.970599|2.486346|2.321738|2.603888|0.073731|2.324863|2.134690|1.913946|1.854937|1.970959|2.211095|3.767593|2.154181|3.860862|3.436239|0.301580|0.500000| |17.585905|8.872969|7.361412|4.796535|3.996185|4.173908|5.549851|6.633178|3.612829|5.539394|3.262710|3.393751|3.867516|3.455744|2.682074|3.235260|2.073799|1.963269|2.165373|0.060460|1.993375|1.846208|1.694054|1.666373|1.769057|1.941490|3.441351|1.833618|3.268194|2.983282|0.302401|0.302957|0.500000| |7.108664|8.967189|17.692507|8.935421|5.674428|4.964738|5.645285|5.731845|3.266468|5.385877|2.781086|2.716009|3.146389|2.936031|2.341854|2.942118|1.892380|1.757731|1.869794|0.051768|1.715399|1.585743|1.463114|1.448301|1.542483|1.685718|3.012631|1.719114|3.091570|2.813431|0.152971|0.155056|0.229879|0.500000| |4.098499|5.616999|8.902156|17.711140|8.891512|5.628684|4.924433|4.919621|3.040310|5.413919|2.507436|2.341999|2.754664|2.659877|2.166609|2.820585|1.821658|1.663450|1.714687|0.047038|1.566317|1.441152|1.332326|1.325638|1.418738|1.550029|2.765512|1.695406|3.065581|2.792918|0.099236|0.099677|0.114313|0.215244|0.500000| |3.548518|4.940344|5.666761|8.917955|17.705990|8.968406|5.647466|5.668378|3.756413|7.313975|2.912244|2.568576|2.999293|2.983634|2.523148|3.370097|2.138879|1.898412|1.906959|0.051630|1.711176|1.548171|1.417967|1.414835|1.533052|1.698627|2.927218|2.005515|3.625658|3.292777|0.090231|0.090078|0.090866|0.124396|0.213789|0.500000| |4.077466|5.631390|4.975964|5.644569|8.917800|17.835647|8.942631|9.647598|6.938540|15.477417|4.516322|3.624752|4.046796|4.103164|3.705174|4.902602|2.927779|2.507448|2.509567|0.066918|2.177345|1.915241|1.717819|1.711049|1.885581|2.151699|3.473381|2.644787|4.719877|4.244847|0.107628|0.106773|0.096014|0.107880|0.123981|0.216263|0.500000| |7.941976|7.555400|4.888929|4.061718|4.291384|5.771099|9.340682|26.151620|9.489859|10.934072|7.898523|7.299585|6.832670|6.082397|5.204214|5.686632|3.317862|3.012036|3.395763|0.092880|2.897400|2.530798|2.211967|2.160758|2.368695|2.766667|4.289791|2.730380|4.785872|4.289545|0.230737|0.239425|0.152262|0.115573|0.092094|0.098346|0.145081|0.500000| |4.748443|4.189548|3.236244|2.833211|2.958317|3.628337|4.611710|8.813691|6.355327|8.320299|8.502498|17.753072|12.643407|8.330732|5.859440|5.648414|3.476164|3.480175|4.281534|0.110504|3.869806|3.234587|2.825470|2.829861|3.217540|3.849283|5.490688|2.731926|4.551019|4.431670|0.163870|0.133854|0.107778|0.082132|0.068206|0.072306|0.098432|0.215917|0.500000| |2.103082|2.104968|1.845965|1.789944|1.957323|2.278420|2.394773|3.893351|3.495429|6.096600|4.393275|4.082365|6.594811|9.332855|6.152456|8.889723|9.043118|17.545909|8.806009|0.173935|7.083395|5.031999|4.011604|3.941293|4.693730|6.592609|7.082559|6.330530|8.171991|11.907523|0.061524|0.060747|0.052366|0.047357|0.045257|0.051996|0.068429|0.078843|0.093501|0.500000| |1.989129|1.970064|1.738574|1.679409|1.816549|2.088466|2.203467|3.534849|3.054393|5.255226|3.747815|3.522377|5.698301|7.791075|5.123388|7.903368|8.895083|17.627727|8.818321|0.218570|6.652918|5.564507|4.190244|3.745297|4.003451|5.143250|6.785805|7.217936|9.593155|12.622661|0.057297|0.058495|0.049925|0.044961|0.042694|0.048263|0.061949|0.072910|0.082165|0.305262|0.500000| |2.006471|1.885547|1.659401|1.557393|1.626905|1.838045|2.011653|3.207451|2.567225|4.175703|3.183662|3.460866|6.068905|6.654972|3.778683|4.770124|3.919011|5.232104|7.055408|0.229074|8.931400|17.709635|8.948631|5.696107|4.960377|5.661802|9.611800|3.273586|5.277043|5.558925|0.058700|0.059737|0.051164|0.043890|0.039791|0.042565|0.052396|0.069634|0.085044|0.125745|0.154877|0.500000| |1.707305|1.602995|1.435717|1.352571|1.399847|1.552970|1.682302|2.610067|2.049493|3.388884|2.436429|2.690566|4.479308|4.530312|2.719759|3.437872|2.748851|3.460658|4.082854|0.114178|5.607246|8.836797|17.737253|8.970067|5.646080|4.953950|16.676316|2.422941|3.928326|4.308053|0.050329|0.049774|0.044334|0.038381|0.034929|0.036863|0.044006|0.056142|0.069608|0.093162|0.100694|0.213958|0.500000| |1.851302|1.776433|1.584012|1.506750|1.583205|1.775223|1.904909|2.977252|2.411718|4.050911|2.878411|3.229590|5.283930|5.164901|3.124751|3.786457|2.925147|3.651514|4.065997|0.096294|5.610629|4.962745|5.651003|8.954360|17.737358|8.868326|16.692831|2.492376|3.880048|4.583493|0.056086|0.052106|0.047516|0.041808|0.038691|0.041808|0.050959|0.062288|0.084213|0.113879|0.094813|0.107682|0.124648|0.500000| |2.251200|2.186516|1.900873|1.806908|1.936929|2.243014|2.429017|3.974643|3.416426|5.658665|4.428059|4.918647|8.707250|9.364751|5.172958|5.857362|4.483522|5.963143|6.947133|0.140779|8.909594|5.666960|4.953906|5.688415|8.967533|17.737950|9.614036|3.448941|5.158001|6.190363|0.068428|0.063853|0.056212|0.049226|0.045638|0.050753|0.065507|0.082496|0.117026|0.199343|0.135510|0.124340|0.107570|0.214300|0.500000| 1344.684726 -8222.007424 3184.803137 -176.589861 -3869.109422 2522.699578 -1346.409844 2.001283 408B000000000019 4469C5CB4B207E52 43F0402F79C64D21 41D4F2BEBFFFFFFE B7C16C2614EA07FF 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