Version2.1 2021-01-09T10:02:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)[C@@H]3C=CC[C@H]3[C@@H](N2)c4cc(cc(c4O)Cl)Cl C14467389 RHF 6-31G(d) (6D,7F) C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)[C@@H]3C=CC[C@H]3[C@@H](N2)c4cc(cc(c4O)Cl)Cl C01[X(C24H24Cl2N2O3S1)] 162 C1 540 C=CCN(S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](N2)c1cc(Cl)cc(c1O)Cl)CC=C C=CCN(S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](N2)c1cc(Cl)cc(c1O)Cl)CC=C Oc1c(Cl)cc(Cl)cc1[C@@H]2Nc3ccc(cc3[C@@H]4C=CC[C@@H]24)[S](=O)(=O)N(CC=C)CC=C InChIKey=ATGADNFJZJQCKY-PMAPCBKXSA-N InChI=1S/C24H24Cl2N2O3S/c1-3-10-28(11-4-2)32(30,31)16-8-9-22-19(14-16)17-6-5-7-18(17)23(27-22)20-12-15(25)13-21(26)24(20)29/h3-6,8-9,12-14,17-18,23,27,29H,1-2,7,10-11H2/t17-,18-,23-/m1/s1 InChI=1/C24H24Cl2N2O3S/c1-3-10-28(11-4-2)32(30,31)16-8-9-22-19(14-16)17-6-5-7-18(17)23(27-22)20-12-15(25)13-21(26)24(20)29/h3-6,8-9,12-14,17-18,23,27,29H,1-2,7,10-11H2/t17-,18-,23-/m1/s1 C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)[C@@H]3C=CC[C@H]3[C@@H](N2)c4cc(cc(c4O)Cl)Cl C01[X(C24H24Cl2N2O3S1)] 162 C01 540 C=CCN(S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](N2)c1cc(Cl)cc(c1O)Cl)CC=C C=CCN(S(=O)(=O)[C]1[CH][CH][C]2[C]([CH]1)[C@@H]1C=CC[C@H]1[C@@H](N2)[C]1[CH][C]([CH][C]([C]1O)Cl)Cl)CC=C O[C]1[C](Cl)[CH][C](Cl)[CH][C]1[C@@H]2N[C]3[CH][CH][C]([CH][C]3[C@@H]4C=CC[C@@H]24)[S](=O)(=O)N(CC=C)CC=C InChIKey=ATGADNFJZJQCKY-PMAPCBKXSA-N InChI=1S/C24H24Cl2N2O3S/c1-3-10-28(11-4-2)32(30,31)16-8-9-22-19(14-16)17-6-5-7-18(17)23(27-22)20-12-15(25)13-21(26)24(20)29/h3-6,8-9,12-14,17-18,23,27,29H,1-2,7,10-11H2/t17-,18-,23-/m1/s1 InChI=1/C24H24Cl2N2O3S/c1-3-10-28(11-4-2)32(30,31)16-8-9-22-19(14-16)17-6-5-7-18(17)23(27-22)20-12-15(25)13-21(26)24(20)29/h3-6,8-9,12-14,17-18,23,27,29H,1-2,7,10-11H2/t17-,18-,23-/m1/s1 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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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 7454.1888 38245.9956 41599.3324 0.99998 -0.00249 0.00660 0.00275 0.99919 -0.04009 -0.00649 0.04010 0.99917 1 0.01162 0.00226 0.00208 0.24211 0.04719 0.04338 12.97 17.98 34.55 37.25 53.30 70.99 80.99 91.62 101.75 126.38 142.82 159.50 180.96 194.68 204.82 224.31 252.73 257.57 306.01 333.20 359.17 387.08 394.18 424.83 448.21 473.58 483.74 490.19 520.29 529.56 543.21 558.52 584.45 593.47 601.51 604.46 619.27 648.90 658.33 667.62 694.87 735.66 788.34 797.21 816.72 851.56 887.86 905.35 913.09 954.85 967.84 1007.83 1018.97 1047.81 1060.14 1121.14 1137.86 1171.67 1182.57 1196.90 1212.94 1232.64 1301.75 1330.31 1339.71 1397.03 1404.57 1430.13 1441.47 1451.97 1457.40 1473.24 1477.91 1485.40 1503.54 1517.87 1557.72 1557.95 1563.82 1576.89 1595.95 1618.43 1630.82 1651.15 1652.00 1657.59 1718.27 1730.42 1743.70 1759.90 1773.26 1774.45 1777.99 1793.85 1805.26 1846.39 1853.20 1866.14 1881.31 1887.46 1910.82 1929.19 1937.63 2008.77 2024.79 2036.35 2049.53 2060.53 2073.25 2077.58 2078.55 2100.27 2105.83 2118.86 2145.33 2162.71 2173.00 2174.04 2191.26 2209.76 2238.82 2254.13 2267.77 2300.01 2308.20 2343.84 2348.95 2361.49 2365.77 2389.12 2390.42 2546.02 2567.75 2586.98 2595.48 2635.26 2697.29 2709.90 4490.28 4600.15 4617.14 4623.19 4646.40 4670.38 4684.03 4757.33 4779.10 4789.89 4799.64 4810.00 4811.60 4833.24 4856.08 4893.62 4903.20 4910.25 4910.56 4914.81 4919.67 4920.39 5549.03 5889.35 0.472678 0.501227 0.502171 0.408544 -2572.142165 -2572.113616 -2572.112672 -2572.206299 3.140265D-04 MUNgauss RevisionA2.0 retrievium 09-Jan-2021 DUDE C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)[C@@H]3C=CC[C@H]3[C@@H](N2)c4cc(cc(c4O)Cl)Cl C14467389 RHF 6-31G(d) (6D,10F) C1 490.088470 |X|Y|Z| 55.462908 35.593162 137.850474 64.802609 19 6 7 18 1 |36.858105| |14.447346|36.858105| |7.631449|12.636557|36.858105| |5.268568|7.631111|13.032935|53.358707| |4.130184|5.726535|7.566002|17.719083|36.858105| |3.369661|4.326500|5.794972|10.461310|12.652135|36.858105| |2.751615|3.363456|4.184919|7.278599|7.632914|14.468924|36.858105| |4.402467|5.402453|7.045591|15.843195|7.106875|5.311720|4.417012|388.023441| |3.343085|3.982092|5.044224|10.502424|6.569763|5.633132|5.188269|94.670297|73.516695| |4.730223|5.267709|6.739551|10.561736|4.999078|4.174557|3.530439|94.604811|13.578990|73.516695| |4.233665|4.961991|5.166189|9.425031|5.513463|4.029343|3.544399|76.751148|13.196870|13.077782|36.858105| |3.338507|3.863569|3.987859|7.163013|4.969860|3.779932|3.527287|49.498877|11.697759|8.899215|13.750487|36.858105| |3.012403|3.348468|3.267507|5.384536|3.834106|3.046376|2.888195|33.679652|7.940536|6.861556|7.954681|13.801174|36.858105| |3.206272|3.418623|3.166760|4.903125|3.359469|2.692681|2.504451|29.784351|6.589776|6.557169|6.844519|7.901917|13.662112|36.858105| |3.992122|4.127494|3.680235|5.487751|3.517638|2.781089|2.511437|33.613393|6.829722|7.814591|7.907917|6.833981|7.876858|13.528378|36.858105| |4.843656|5.215955|4.810165|7.410604|4.334315|3.306679|2.900751|49.416371|8.835684|11.357007|13.693258|7.932509|6.889237|7.925129|13.836823|36.858105| |3.847067|3.695933|3.173120|4.430219|2.874985|2.356199|2.135175|25.586918|5.328966|6.344903|4.981451|4.438954|5.061379|7.707978|12.633326|7.450919|36.858105| |3.993624|3.830575|3.161793|4.335528|2.878544|2.348959|2.118401|23.733742|4.971997|5.772803|4.461333|4.061053|4.616949|6.630808|9.049235|6.197687|17.422402|0.500000| |4.025215|3.604951|3.096487|4.131675|2.614348|2.195882|1.980331|23.763861|4.911595|6.324628|4.182979|3.575301|3.778770|4.952445|7.175330|6.002116|12.580279|0.250330|36.858105| |3.220910|2.907127|2.553220|3.414806|2.218635|1.907751|1.746211|19.455460|4.177481|5.147512|3.310747|2.976932|3.213778|4.114271|5.183610|4.327929|8.190099|0.188591|14.415135|36.858105| 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