Version2.2 2021-02-28T03:35:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1=C2[C@@H](CC(=O)N[C@@H]2N(N1)C3[NH+]=c4ccccc4=[NH+]3)c5c(cccc5F)F C64450409 RHF 6-31G(d) (6D,7F) CC1=C2[C@@H](CC(=O)N[C@@H]2N(N1)C3[NH+]=c4ccccc4=[NH+]3)c5c(cccc5F)F C01[X(C20H19F2N5O1)] 135 C1 458 O=C1N[C@H]2C(=C(NN2C2[NH+]=c3c(=[NH+]2)cccc3)C)[C@@H](C1)c1c(F)cccc1F O=C1N[C@H]2C(=C(NN2C2[NH+]=c3c(=[NH+]2)cccc3)C)[C@@H](C1)c1c(F)cccc1F CC1=C2[C@@H](CC(=O)N[C@@H]2N(N1)C3[NH+]=C4C=CC=CC4=[NH+]3)c5c(F)cccc5F InChIKey=LEFPEFLIPSKBBY-NSPYISDASA-P InChI=1S/C20H17F2N5O/c1-10-17-11(18-12(21)5-4-6-13(18)22)9-16(28)25-19(17)27(26-10)20-23-14-7-2-3-8-15(14)24-20/h2-8,11,19-20,26H,9H2,1H3,(H,25,28)/p+2/t11-,19-/m1/s1 InChI=1/C20H17F2N5O/c1-10-17-11(18-12(21)5-4-6-13(18)22)9-16(28)25-19(17)27(26-10)20-23-14-7-2-3-8-15(14)24-20/h2-8,11,19-20,26H,9H2,1H3,(H,25,28)/p+2/t11-,19-/m1/s1/fC20H19F2N5O/h23-25H/q+2 CC1=C2[C@@H](CC(=O)N[C@@H]2N(N1)C3[NH+]=c4ccccc4=[NH+]3)c5c(cccc5F)F C01[X(C20H19F2N5O1)] 135 C01 458 O=C1N[C@H]2C(=C(NN2C2[NH+]=c3c(=[NH+]2)cccc3)C)[C@@H](C1)c1c(F)cccc1F O=C1N[C@@H]2[N@@](NC(=C2[C@@H](C1)[C]1[C]([CH][CH][CH][C]1F)F)C)[C@@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]1 CC1=C2[C@@H](CC(=O)N[C@@H]2N(N1)C3N[C]4C=CC=C[C]4N3)[C]5[C](F)[CH][CH][CH][C]5F InChIKey=CPRCRTDHSUCWPT-NSPYISDASA-N InChI=1S/C20H19F2N5O/c1-10-17-11(18-12(21)5-4-6-13(18)22)9-16(28)25-19(17)27(26-10)20-23-14-7-2-3-8-15(14)24-20/h2-8,11,19-20,23-24,26H,9H2,1H3,(H,25,28)/t11-,19-/m1/s1 InChI=1/C20H19F2N5O/c1-10-17-11(18-12(21)5-4-6-13(18)22)9-16(28)25-19(17)27(26-10)20-23-14-7-2-3-8-15(14)24-20/h2-8,11,19-20,23-24,26H,9H2,1H3,(H,25,28)/t11-,19-/m1/s1/f/h25H 2760.0037189896 -1313.7802063 1-A 9465.2374 99 359 458 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.54574 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581.4261 585.6353 604.0248 619.2348 661.0395 663.1633 669.3049 692.7243 735.1971 760.4436 795.4370 803.2446 819.8028 826.7843 832.5041 853.0078 874.8245 892.3215 897.1164 906.2478 919.2852 937.1704 950.2511 957.9609 972.1587 993.4619 998.8213 1015.8881 1021.3774 1033.6706 1071.4098 1078.8626 1097.4014 1121.7214 1127.3836 1132.2131 1134.2979 1145.0450 1160.5711 1165.8594 1173.8486 1214.1830 1216.3085 1266.9868 1273.7384 1282.3469 1291.8247 1301.4572 1301.8648 1313.7066 1321.3329 1338.6310 1361.3180 1383.0377 1405.3735 1411.3437 1423.7183 1440.4475 1448.8621 1477.5887 1486.8488 1497.6842 1507.6956 1525.3118 1532.1612 1555.5302 1565.9584 1572.8781 1581.2836 1614.5329 1615.0779 1624.7050 1627.6195 1631.0292 1636.1948 1653.2061 1756.7767 1784.3406 1793.8263 1826.5524 1829.1007 1867.6588 1904.5893 2046.2361 3214.2194 3229.8613 3246.8118 3262.3605 3265.4743 3321.5143 3336.6693 3363.0395 3400.5446 3404.8514 3411.3334 3412.2260 3420.9477 3422.0215 3426.1116 3674.9511 3734.9688 3763.8071 3766.5732 6.4027 6.2703 7.1181 5.0296 5.7796 4.7022 4.7366 2.6707 2.2373 3.5732 2.2977 4.3863 8.4034 5.9609 4.4088 3.6554 4.4270 4.3140 4.2627 4.9949 6.6556 7.4088 3.4727 6.8977 3.7769 4.8587 3.2819 2.7263 5.9829 5.6162 4.7038 4.3010 5.0663 4.6959 6.1593 3.5006 4.2730 3.9807 4.0536 4.6902 3.6321 6.6770 1.5627 4.7660 2.9758 3.2444 2.5077 1.7233 2.6264 1.8696 3.1858 3.2899 3.0242 2.3068 1.5462 1.8040 3.6308 2.5649 2.7324 1.3887 3.4666 3.3838 1.7924 3.0688 2.5674 1.3866 3.2250 1.2801 3.4184 3.6368 1.4211 1.9640 1.7039 4.1829 3.1060 1.7213 2.5674 2.6812 1.9997 1.3740 1.2102 1.8437 1.8546 2.1337 2.1152 2.3274 1.4933 3.1191 2.9409 1.5405 1.3730 1.5409 1.3079 1.6900 1.4726 1.3641 1.7522 1.6509 1.8131 1.3467 1.2165 1.1038 1.1139 2.1750 1.1174 1.5242 2.5750 3.1815 6.1889 6.4522 4.1901 7.3406 7.8984 6.8451 9.2535 9.7545 1.0432 1.0871 1.0707 1.0823 1.1018 1.0986 1.0880 1.0974 1.0909 1.0940 1.0915 1.0950 1.0986 1.1008 1.1015 1.0858 1.0770 1.0848 1.0767 0.0032 0.0064 0.0107 0.0096 0.0168 0.0168 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5.8912 1.3992 1.4194 0.3417 3.4321 5.4900 4.1863 8.6984 2.7656 4.9370 4.2478 2.3834 4.0321 1.4565 16.3181 8.7237 5.4949 1.7237 1.3810 8.4021 13.3529 25.0098 11.1420 7.7578 5.4779 21.9302 11.7737 26.2271 14.3378 2.4685 37.9943 3.7313 4.9887 13.1611 21.8134 10.3123 67.0771 19.8056 13.4941 11.6302 174.4895 31.8240 202.5573 33.9009 6.0101 26.2184 0.6522 11.6172 64.7314 5.5600 195.5748 4.7743 2.2603 5.2792 3.2013 36.5002 1.5591 0.0441 3.8632 5.1572 77.0544 1.0873 13.4050 9.8021 40.6471 17.1414 10.4386 13.3410 7.3762 24.7621 49.9681 61.9604 8.0724 30.3579 280.8793 37.7062 0.1999 13.0726 25.0848 4.7225 4.4374 17.3416 17.5201 38.6171 63.7201 91.0283 11.3037 13.1983 25.0327 2.0226 150.7169 17.3930 36.9247 75.7935 83.2390 42.7456 77.0745 11.1521 469.6433 119.5578 37.2814 23.1796 512.5882 12.5745 13.2021 5.1414 1.7878 10.9740 0.3922 56.2758 3.0523 1.3030 1.5289 10.7528 0.1416 0.8485 35.4192 14.0678 673.7057 35.8545 242.9585 127.3976 2.1475 1.3678 4.1553 0.6098 4.1161 3.3373 1.4765 2.2224 1.6671 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6 1 6 6 8 7 6 1 7 7 6 7 1 6 6 6 6 6 6 7 1 6 6 6 6 6 6 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 14.00307 14.00307 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 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 6235.9077 12744.9697 15798.1014 0.99999 -0.00112 0.00323 0.00114 0.99998 -0.00542 -0.00322 0.00542 0.99998 1 0.01389 0.00680 0.00548 0.28941 0.14160 0.11424 42.11 59.91 72.60 81.86 100.95 112.05 134.38 187.35 192.26 213.48 247.06 277.82 307.83 318.78 324.38 387.81 399.24 422.32 488.62 529.43 556.43 579.59 636.23 645.27 663.34 667.83 730.28 731.45 778.32 785.12 803.98 820.69 836.54 842.60 869.06 890.94 951.09 954.14 962.98 996.68 1057.78 1094.11 1144.46 1155.69 1179.51 1189.56 1197.79 1227.29 1258.68 1283.85 1290.75 1303.89 1322.65 1348.38 1367.20 1378.29 1398.72 1429.37 1437.08 1461.64 1469.53 1487.22 1541.52 1552.24 1578.92 1613.91 1622.05 1629.00 1632.00 1647.46 1669.80 1677.41 1688.91 1746.94 1750.00 1822.91 1832.63 1845.01 1858.65 1872.51 1873.09 1890.13 1901.10 1925.99 1958.63 1989.88 2022.02 2030.61 2048.41 2072.48 2084.59 2125.92 2139.24 2154.83 2169.24 2194.58 2204.44 2238.06 2253.06 2263.02 2275.11 2322.95 2323.74 2337.59 2341.78 2346.69 2354.12 2378.59 2527.61 2567.27 2580.92 2628.00 2631.67 2687.14 2740.28 2944.08 4624.54 4647.05 4671.44 4693.81 4698.29 4778.92 4800.72 4838.66 4892.63 4898.82 4908.15 4909.43 4921.98 4923.53 4929.41 5287.43 5373.79 5415.28 5419.26 0.403496 0.424603 0.425548 0.352650 -1313.376710 -1313.355603 -1313.354659 -1313.427557 2.445011D-04 MUNgauss RevisionA2.1 retrievium 28-Feb-2021 DUDE CC1=C2[C@@H](CC(=O)N[C@@H]2N(N1)C3[NH+]=c4ccccc4=[NH+]3)c5c(cccc5F)F C64450409 RHF 6-31G(d) (6D,10F) C1 383.155767 |X|Y|Z| 50.905336 76.743209 31.368334 49.670466 24 6 7 19 5 |36.858105| |12.731131|36.858105| |7.331881|14.374379|36.858105| |5.571314|7.292384|12.605270|36.858105| |4.910308|6.034014|9.030848|17.585557|0.500000| |4.011690|5.091951|7.600502|12.290732|0.247310|36.858105| |3.492076|4.584407|6.566084|7.314449|0.178840|12.600243|36.858105| |2.870648|3.573671|4.675820|5.207228|0.137106|8.016993|16.098709|73.516695| |3.829173|5.414432|7.641061|6.423988|0.156806|7.656476|13.569687|15.136804|53.358707| |5.045213|8.307007|12.535986|7.305461|0.178181|6.502365|7.697223|9.662629|18.158701|36.858105| |4.592664|6.857889|8.853438|6.099731|0.169749|5.293115|6.252765|8.634767|12.469188|17.550149|0.500000| |5.193289|8.322774|8.186570|5.111408|0.124359|4.638069|5.181481|7.277896|10.680868|12.800116|0.256778|53.358707| |7.679114|13.183143|8.340341|5.043473|0.123044|4.140349|4.150417|5.952731|7.292262|8.240120|0.194661|18.319547|53.358707| |4.381134|6.124324|6.112663|4.425529|0.104633|4.401830|4.922740|7.149035|9.470614|7.773131|0.161302|18.370782|11.220863|36.858105| |3.806914|4.743929|4.360695|3.362978|0.082636|3.295055|3.587341|5.538066|6.294044|5.106259|0.121085|10.958420|9.073042|13.001703|53.358707| |3.386659|4.138895|3.850431|3.022390|0.076303|2.963667|3.291813|5.198523|5.779000|4.656222|0.116953|9.574809|7.874358|8.832578|25.768071|0.500000| |3.771878|4.363485|3.883390|3.110286|0.075875|3.026298|3.141282|4.896715|5.155966|4.132596|0.098859|7.871638|7.689327|8.275166|20.308331|0.260227|36.858105| |3.174359|3.432735|3.054007|2.549609|0.063577|2.476786|2.543518|4.069627|4.022318|3.180403|0.079350|5.620519|5.744794|5.131348|10.461075|0.186414|13.328802|36.858105| |3.048132|3.151053|2.804799|2.412934|0.060008|2.341506|2.340274|3.762418|3.577617|2.802705|0.069957|4.695875|4.945803|4.156818|7.224725|0.128585|8.120933|14.199171|36.858105| |3.328119|3.371028|3.008777|2.636634|0.064408|2.558222|2.479273|3.950764|3.700880|2.883700|0.070666|4.673928|4.996153|4.151358|6.435765|0.110061|6.838571|7.638063|12.822638|36.858105| |3.935435|4.102995|3.679341|3.194297|0.075788|3.104093|2.953096|4.603440|4.406464|3.436978|0.081511|5.551903|5.911232|5.119727|7.250058|0.117301|7.465253|6.424149|7.662161|14.235091|36.858105| |4.349114|5.018883|4.496726|3.648306|0.085548|3.554296|3.512679|5.346627|5.559648|4.413579|0.100963|7.778652|7.884668|8.266881|11.625220|0.164613|12.703038|7.481139|6.857054|8.108497|13.274696|36.858105| |4.800802|6.246339|6.003859|4.632922|0.104453|4.588691|4.583917|6.649822|7.562176|5.991761|0.126624|10.524530|9.504941|12.852790|11.583089|0.164964|8.530813|5.334349|4.740289|5.314034|7.697165|14.978746|53.358707| |5.082818|6.603055|6.881183|5.613066|0.119634|5.640680|5.196297|7.299044|7.952363|6.119638|0.126755|9.061536|8.490713|8.685523|8.062564|0.127385|5.922264|4.232266|3.981201|4.656867|6.770527|9.422944|25.630379|0.500000| |5.787043|6.100968|7.462128|12.552071|0.250379|7.617239|4.904526|6.966718|5.971673|4.841418|0.117354|5.432215|5.779776|3.679581|4.037787|0.073665|2.883012|2.429522|2.375511|2.673604|3.247182|3.479008|5.666590|0.142389|36.858105| |4.808395|4.625197|5.211847|7.517374|0.205638|5.406082|3.870569|5.852805|4.720989|3.782896|0.097764|4.352597|4.671291|2.932183|3.359183|0.062641|2.411511|2.095117|2.064902|2.296521|2.691315|2.810190|4.371667|0.104022|13.745165|36.858105| |4.108747|3.726897|3.927276|4.981047|0.133825|4.068869|3.098588|4.853230|3.842852|3.027388|0.078678|3.661817|3.963438|2.537729|2.999316|0.056075|2.200677|1.954806|1.963618|2.206079|2.547512|2.563646|3.845713|0.090155|7.816485|13.791826|36.858105| |4.033146|3.598347|3.675260|4.403187|0.111213|3.792852|2.928935|4.601240|3.679222|2.869745|0.073053|3.592136|3.905931|2.570164|3.069974|0.056777|2.304439|2.059354|2.108284|2.428587|2.827377|2.748219|4.041127|0.095630|6.779532|8.015599|13.797710|36.858105| |4.559926|4.164316|4.238250|4.959698|0.116169|4.345358|3.293581|5.066697|4.169325|3.243341|0.079826|4.118174|4.476854|3.025140|3.558991|0.064509|2.707081|2.377300|2.449093|2.903321|3.516125|3.372454|5.002176|0.123140|7.801121|6.926520|7.919796|13.705910|36.858105| |5.556550|5.514903|5.975973|7.436278|0.155286|6.075878|4.251283|6.217076|5.337677|4.209622|0.099781|5.148450|5.544983|3.731375|4.172138|0.074596|3.099483|2.620361|2.629543|3.082390|3.864618|3.943007|6.259081|0.164269|13.733750|8.157542|6.978070|8.061614|13.912426|36.858105| |5.390751|5.879702|6.284717|6.631861|0.135011|6.170113|4.617613|6.640972|6.040716|4.664103|0.105055|5.996644|6.275745|4.674639|5.063509|0.087421|3.826481|3.117808|3.125915|3.775369|5.094317|5.289384|8.824068|0.265840|8.069309|5.306979|4.650108|5.290480|8.154631|13.937030|97.533100| |4.227857|4.203674|4.831402|6.792808|0.230456|4.984282|3.788633|5.842093|4.612929|3.702087|0.100409|4.150737|4.382273|2.721985|3.138056|0.059570|2.212219|1.933023|1.881670|2.045780|2.352372|2.496483|3.878693|0.089529|8.203188|14.408458|8.199815|5.327008|4.677834|5.369458|9.159318|97.533100| |17.547281|8.898714|5.864947|4.717501|0.113044|3.668169|3.207998|4.760366|4.755611|4.359271|0.107772|6.455286|9.198711|4.355427|5.347031|0.095022|4.120374|3.507764|3.474075|3.933681|4.722171|4.963271|7.001696|0.149844|5.153262|4.278770|3.880715|4.067235|4.814729|5.594558|12.983595|8.207009|0.500000| |17.546085|8.984917|5.767699|4.485630|0.116982|3.384303|3.071274|4.593576|4.643953|4.480507|0.120335|6.475871|9.690782|3.927392|4.882891|0.091514|3.525769|3.060574|2.910869|3.067959|3.466445|3.815429|5.528092|0.114121|4.490939|4.012639|3.527139|3.410009|3.684818|4.243413|9.296956|8.408865|0.302681|0.500000| |17.682887|8.872502|6.739175|6.024478|0.151425|4.138209|3.438631|5.061386|4.878899|4.515622|0.116344|5.845709|7.613381|3.710669|4.362849|0.080252|3.175789|2.727442|2.661623|2.936197|3.447233|3.679802|5.556787|0.124827|7.055922|6.206142|5.201803|4.893572|5.281481|6.349508|12.170316|11.831934|0.300379|0.302542|0.500000| |3.909680|4.809526|6.510490|8.738730|0.174691|17.563316|9.120513|11.940675|8.896668|5.569822|0.123471|6.030201|5.446245|4.550108|4.646881|0.083507|3.220316|2.622514|2.513655|2.812276|3.498253|3.948867|7.008864|0.187883|7.220560|5.008507|4.013374|3.980717|4.850602|6.914569|17.761144|9.714892|0.103917|0.090424|0.110588|0.500000| |3.435623|4.085975|5.564265|8.768855|0.222592|17.629957|9.085366|13.485956|7.771503|4.927113|0.120938|5.047248|4.619679|3.532957|3.785352|0.070759|2.586954|2.175615|2.077999|2.262881|2.685599|2.979980|4.984159|0.120618|6.731054|5.452186|4.153431|3.759715|4.093768|5.316243|11.251375|11.837503|0.087738|0.082501|0.101137|0.304949|0.500000| |3.283586|4.413630|5.650758|4.920972|0.128475|5.726096|9.646543|14.507471|25.846298|9.258416|0.228117|9.096159|6.274025|6.027923|5.937519|0.116777|3.513560|2.804411|2.469330|2.498176|2.893424|3.604051|6.295972|0.128874|3.595399|2.980466|2.481064|2.372745|2.638989|3.251973|8.124757|6.695314|0.083869|0.083913|0.085509|0.139554|0.131366|0.500000| |6.784474|9.252786|6.499525|4.321205|0.111703|3.564851|3.625542|5.360964|6.239649|6.756582|0.185700|13.063618|25.804667|6.206565|7.719513|0.149719|4.826731|3.869811|3.321949|3.253122|3.665271|4.619108|7.043929|0.130411|3.694212|3.133877|2.689292|2.613925|2.905112|3.476338|8.464472|6.814454|0.161176|0.203317|0.141827|0.094020|0.083922|0.115385|0.500000| |3.639833|4.887921|5.342966|4.211623|0.100941|4.552306|5.553352|8.281371|11.068605|7.225851|0.153285|12.586906|7.971531|17.653982|12.336333|0.205594|6.352856|4.380210|3.637977|3.635830|4.379388|6.365174|12.387103|0.203811|3.445443|2.774936|2.403053|2.421722|2.824399|3.457079|9.621480|5.861750|0.099555|0.091362|0.089430|0.131159|0.102111|0.206247|0.133618|0.500000| |2.840906|3.068262|2.757985|2.317164|0.058742|2.254989|2.348915|3.806030|3.723394|2.933448|0.075017|5.134662|5.167032|4.471395|9.103049|0.187199|8.713413|17.752991|8.951527|5.467977|4.717208|5.401228|5.867786|0.098083|2.189610|1.915664|1.787987|1.863508|2.113942|2.317328|6.051746|4.032422|0.085111|0.077824|0.068434|0.065362|0.055579|0.073669|0.100661|0.109603|0.500000| |2.672335|2.711388|2.433355|2.130368|0.053674|2.069437|2.068184|3.366088|3.122797|2.431384|0.061758|3.974292|4.184479|3.391833|5.724954|0.107415|5.706446|9.105541|17.727077|8.697166|5.586247|4.949124|5.090870|0.090488|2.111965|1.868745|1.795615|1.925693|2.201328|2.321241|6.050651|3.857964|0.083727|0.072040|0.065831|0.061282|0.051710|0.060530|0.080103|0.084643|0.215121|0.500000| |2.996914|2.948953|2.659741|2.395735|0.059073|2.327295|2.230944|3.594441|3.260162|2.519873|0.062573|3.952830|4.235742|3.387210|5.081015|0.090133|4.940455|5.575694|8.696427|17.731860|9.102305|5.696312|5.728016|0.107967|2.480243|2.171131|2.126405|2.369448|2.806633|2.879991|7.711288|4.344061|0.098254|0.077287|0.075200|0.071037|0.058094|0.061447|0.078069|0.084587|0.122663|0.215764|0.500000| |3.958412|4.017754|3.688103|3.342752|0.078405|3.261187|2.989740|4.658050|4.300561|3.311336|0.078421|5.059524|5.394403|4.472429|5.873804|0.098122|5.401033|4.717402|5.472430|8.940924|17.755763|8.722149|9.156763|0.190242|3.544757|2.919860|2.807214|3.213465|4.153857|4.459883|13.676408|5.608940|0.133166|0.094447|0.099626|0.104702|0.078879|0.077551|0.093127|0.109886|0.103529|0.122630|0.214094|0.500000| 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