Version2.1 2021-01-13T17:20:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 26-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C[C@@]2(C(=O)N(C(=O)N2)Cc3cc4ccccc4nc3Cl)c5ccccc5 C21276840 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C[C@@]2(C(=O)N(C(=O)N2)Cc3cc4ccccc4nc3Cl)c5ccccc5 C01[X(C26H20Cl1N3O2)] 150 C1 524 O=C1N[C@@](C(=O)N1Cc1cc2ccccc2nc1Cl)(Cc1ccccc1)c1ccccc1 O=C1N[C@@](C(=O)N1Cc1cc2ccccc2nc1Cl)(Cc1ccccc1)c1ccccc1 Clc1nc2ccccc2cc1CN3C(=O)N[C@](Cc4ccccc4)(C3=O)c5ccccc5 InChIKey=HMGYVWFLKMALNQ-SANMLTNESA-N InChI=1S/C26H20ClN3O2/c27-23-20(15-19-11-7-8-14-22(19)28-23)17-30-24(31)26(29-25(30)32,21-12-5-2-6-13-21)16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,29,32)/t26-/m0/s1 InChI=1/C26H20ClN3O2/c27-23-20(15-19-11-7-8-14-22(19)28-23)17-30-24(31)26(29-25(30)32,21-12-5-2-6-13-21)16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,29,32)/t26-/m0/s1/f/h29H c1ccc(cc1)C[C@@]2(C(=O)N(C(=O)N2)Cc3cc4ccccc4nc3Cl)c5ccccc5 C01[X(C26H20Cl1N3O2)] 150 C01 524 O=C1N[C@@](C(=O)N1Cc1cc2ccccc2nc1Cl)(Cc1ccccc1)c1ccccc1 O=C1N[C@@](C(=O)N1C[C]1=[CH][C]2[CH]=[CH][CH]=[CH][C]2[N][C]1Cl)(C[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 Cl[C]1[N][C]2C=CC=C[C]2C=C1CN3C(=O)N[C@@](C[C]4[CH][CH][CH][CH][CH]4)([C]5[CH][CH][CH][CH][CH]5)C3=O InChIKey=HMGYVWFLKMALNQ-SANMLTNESA-N InChI=1S/C26H20ClN3O2/c27-23-20(15-19-11-7-8-14-22(19)28-23)17-30-24(31)26(29-25(30)32,21-12-5-2-6-13-21)16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,29,32)/t26-/m0/s1 InChI=1/C26H20ClN3O2/c27-23-20(15-19-11-7-8-14-22(19)28-23)17-30-24(31)26(29-25(30)32,21-12-5-2-6-13-21)16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,29,32)/t26-/m0/s1/f/h29H 3250.4523633159 -1768.859396 1-A 15259.4044 115 409 524 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.81752 -20.55766 -20.54187 -15.62112 -15.59855 -15.57187 -11.39435 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1401.30 1407.50 1429.59 1499.97 1508.61 1519.87 1532.29 1567.69 1568.67 1575.79 1581.75 1582.77 1591.82 1595.27 1623.30 1625.41 1625.79 1629.51 1637.35 1645.85 1695.49 1706.93 1708.95 1715.57 1736.38 1770.29 1796.38 1806.06 1832.74 1878.40 1880.71 1886.13 1893.76 1900.23 1902.18 1923.01 1929.25 1959.91 1987.07 2056.54 2090.60 2116.83 2128.24 2135.01 2143.99 2149.06 2184.31 2211.13 2252.17 2267.93 2299.75 2321.64 2332.77 2333.62 2346.32 2365.15 2396.03 2405.41 2405.89 2557.06 2566.04 2567.61 2604.18 2606.94 2607.64 2644.91 2844.48 2932.14 4650.43 4712.38 4744.71 4812.52 4814.78 4832.92 4834.07 4836.01 4850.21 4851.41 4851.61 4867.66 4871.21 4874.24 4879.21 4883.49 4896.60 4901.44 4903.17 5600.19 0.437136 0.461183 0.462127 0.379249 -1768.422260 -1768.398213 -1768.397269 -1768.480147 2.779742D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE c1ccc(cc1)C[C@@]2(C(=O)N(C(=O)N2)Cc3cc4ccccc4nc3Cl)c5ccccc5 C21276840 RHF 6-31G(d) (6D,10F) C1 441.124405 |X|Y|Z| 98.312861 64.658646 37.592487 62.055365 29 6 7 26 3 |36.858105| |13.756611|36.858105| |7.940518|13.753247|36.858105| |6.814768|7.882784|13.697251|36.858105| |7.927643|6.885084|7.971097|13.684615|36.858105| |13.751836|7.959408|6.900002|7.890961|13.750266|36.858105| |4.418761|5.004667|7.539545|12.567822|7.527180|5.003581|36.858105| |3.676979|4.059693|5.490319|7.330201|5.583972|4.098539|12.265015|36.858105| |3.652357|3.732199|4.587778|6.184787|5.822127|4.314756|7.499443|12.400769|36.858105| |3.412406|3.342089|3.946249|5.343242|5.629904|4.196772|6.251963|7.818677|16.010099|73.516695| |3.624588|3.707592|4.343605|5.241642|5.001709|4.094230|5.505359|8.141529|13.926241|14.816415|53.358707| |3.749114|4.103923|4.938232|5.411848|4.657301|3.939434|5.574895|8.128430|8.364852|9.902781|18.672884|36.858105| |3.582729|3.928023|4.410992|4.434621|3.948923|3.591678|4.292159|5.451631|5.581110|7.521290|11.295848|15.973787|73.516695| 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