Version2.2 2021-02-09T15:32:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)NC(=C(C#N)C(=O)COC(=O)c3c(c4ccc(cc4s3)F)Cl)N2 C02663955 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)NC(=C(C#N)C(=O)COC(=O)c3c(c4ccc(cc4s3)F)Cl)N2 C01[X(C20H11Cl1F1N3O3S1)] 114 C1 465 N#CC(=C1Nc2c(N1)cccc2)C(=O)COC(=O)c1sc2c(c1Cl)ccc(c2)F N#CC(=C1Nc2c(N1)cccc2)C(=O)COC(=O)c1sc2c(c1Cl)ccc(c2)F Fc1ccc2c(Cl)c(sc2c1)C(=O)OCC(=O)C(C#N)=C3Nc4ccccc4N3 InChIKey=DPZAPOPPRWZTPL-UHFFFAOYSA-N InChI=1S/C20H11ClFN3O3S/c21-17-11-6-5-10(22)7-16(11)29-18(17)20(27)28-9-15(26)12(8-23)19-24-13-3-1-2-4-14(13)25-19/h1-7,24-25H,9H2 InChI=1/C20H11ClFN3O3S/c21-17-11-6-5-10(22)7-16(11)29-18(17)20(27)28-9-15(26)12(8-23)19-24-13-3-1-2-4-14(13)25-19/h1-7,24-25H,9H2 c1ccc2c(c1)NC(=C(C#N)C(=O)COC(=O)c3c(c4ccc(cc4s3)F)Cl)N2 C01[X(C20H11Cl1F1N3O3S1)] 114 C01 465 N#CC(=C1Nc2c(N1)cccc2)C(=O)COC(=O)c1sc2c(c1Cl)ccc(c2)F N#C[C]([C]1[NH][C]2[C]([CH][CH][CH][CH]2)N1)[C](=O)COC(=O)C1=[C]([C]2[C]([CH][C]([CH][CH]2)F)S1)Cl F[C]1[CH][CH][C]2[C]([CH]1)SC(=C2Cl)C(=O)OCC(=O)[C](C#N)[C]3N[C]4[CH][CH][CH][CH][C]4N3 InChIKey=DPZAPOPPRWZTPL-UHFFFAOYSA-N InChI=1S/C20H11ClFN3O3S/c21-17-11-6-5-10(22)7-16(11)29-18(17)20(27)28-9-15(26)12(8-23)19-24-13-3-1-2-4-14(13)25-19/h1-7,24-25H,9H2 InChI=1/C20H11ClFN3O3S/c21-17-11-6-5-10(22)7-16(11)29-18(17)20(27)28-9-15(26)12(8-23)19-24-13-3-1-2-4-14(13)25-19/h1-7,24-25H,9H2 2726.2123243119 -2108.1681516 1-A 21964.4599 109 356 465 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83917 -91.98463 -26.32250 -20.62061 -20.55839 -20.55103 -15.65495 -15.64536 -15.56526 -11.39852 -11.38858 -11.34796 -11.34383 -11.32889 -11.31154 -11.30938 -11.30347 -11.29531 -11.28951 -11.27509 -11.26948 -11.26819 -11.26627 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 18.99840 34.96885 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 5700.3695 36062.4748 41751.8832 0.99999 0.00540 -0.00003 -0.00540 0.99999 0.00002 0.00003 -0.00002 1.00000 1 0.01519 0.00240 0.00207 0.31660 0.05004 0.04323 11.56 21.26 33.97 56.48 86.85 112.46 120.51 123.07 156.15 166.10 171.71 222.41 226.73 270.32 307.41 316.26 334.99 404.64 408.15 416.38 476.78 516.12 521.39 542.07 558.11 596.89 675.07 679.90 698.82 701.15 734.75 782.32 790.93 827.05 850.01 863.97 878.79 898.08 905.32 927.92 935.89 980.25 992.86 1060.64 1096.62 1127.15 1158.27 1182.99 1187.53 1193.23 1218.51 1246.36 1256.41 1336.36 1379.06 1394.17 1394.65 1396.25 1405.06 1429.99 1492.05 1519.23 1572.11 1573.62 1593.65 1595.36 1603.25 1664.44 1699.11 1754.36 1758.68 1773.90 1788.06 1811.59 1895.75 1916.91 1929.80 1938.87 1978.13 1994.97 2014.46 2019.16 2037.11 2049.33 2079.48 2126.64 2204.26 2242.22 2268.48 2291.83 2353.97 2371.81 2374.04 2396.47 2478.41 2529.16 2549.81 2612.72 2620.05 2624.00 2753.72 2886.38 3661.28 4687.32 4756.59 4852.85 4867.97 4881.85 4889.02 4893.61 4899.13 4911.32 5506.16 5586.96 0.297516 0.320438 0.321382 0.240175 -2107.870635 -2107.847714 -2107.846770 -2107.927977 2.723696D-04 MUNgauss RevisionA2.1 retrievium 09-Feb-2021 DUDE c1ccc2c(c1)NC(=C(C#N)C(=O)COC(=O)c3c(c4ccc(cc4s3)F)Cl)N2 C02663955 RHF 6-31G(d) (6D,10F) C1 427.019369 |X|Y|Z| 55.371082 136.959951 11.850899 44.792913 23 6 7 8 16 19 2 1 1 |36.858105| |13.694315|36.858105| |7.863705|13.730506|36.858105| |6.955093|8.073280|13.813457|36.858105| |8.077839|6.961518|7.890275|13.727398|36.858105| |13.728807|7.864544|6.721152|7.883098|13.818760|36.858105| |5.126803|4.646406|5.379724|8.575941|13.681577|7.520353|53.358707| |4.191958|4.194605|5.303292|8.514015|8.490385|5.293557|19.248033|36.858105| |3.212387|3.213266|3.879384|5.298605|5.293524|3.876815|10.597179|13.616786|36.858105| |2.906871|2.794789|3.186375|4.135769|4.525629|3.563636|9.133602|7.925092|13.394524|36.858105| |2.654607|2.503297|2.761222|3.450879|3.881739|3.242273|7.370468|5.586745|7.433820|16.694206|53.358707| |2.761485|2.868612|3.505050|4.436237|4.068215|3.147230|6.935472|7.728049|13.190429|7.564880|7.245295|36.858105| |2.808286|3.029886|3.832375|4.697004|3.978717|3.093803|6.239444|6.781678|8.172050|5.258240|5.485340|15.772163|73.516695| |2.284132|2.338265|2.738928|3.288738|3.142847|2.572160|5.222876|4.989711|7.566170|6.583331|7.136342|12.522160|14.226216|36.858105| |2.066131|2.154112|2.521778|2.909599|2.703117|2.262169|4.254131|3.938149|5.151531|4.449722|5.147671|8.030327|13.024020|13.547552|73.516695| |1.813399|1.874974|2.146116|2.425905|2.296776|1.972147|3.566967|3.142710|3.943954|3.694036|4.537250|5.269653|8.632825|8.165288|25.587246|36.858105| 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