Version2.0 2020-01-12T11:12:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 23-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)COc2ccc(cc2)c3c4c([nH]n3)OC(=C([C@@H]4c5ccccc5C(F)(F)F)C#N)N C09292638 RHF 6-31G(d) (6D,7F) c1ccc(cc1)COc2ccc(cc2)c3c4c([nH]n3)OC(=C([C@@H]4c5ccccc5C(F)(F)F)C#N)N C01[X(C27H19F3N4O2)] 159 C1 578 N#CC1=C(N)Oc2c([C@H]1c1ccccc1C(F)(F)F)c(n[nH]2)c1ccc(cc1)OCc1ccccc1 N#CC1=C(N)Oc2c([C@H]1c1ccccc1C(F)(F)F)c(n[nH]2)c1ccc(cc1)OCc1ccccc1 NC1=C(C#N)[C@H](c2ccccc2C(F)(F)F)c3c([nH]nc3c4ccc(OCc5ccccc5)cc4)O1 InChIKey=HFVMNEDSSNNARD-QFIPXVFZSA-N InChI=1S/C27H19F3N4O2/c28-27(29,30)21-9-5-4-8-19(21)22-20(14-31)25(32)36-26-23(22)24(33-34-26)17-10-12-18(13-11-17)35-15-16-6-2-1-3-7-16/h1-13,22H,15,32H2,(H,33,34)/t22-/m0/s1 InChI=1/C27H19F3N4O2/c28-27(29,30)21-9-5-4-8-19(21)22-20(14-31)25(32)36-26-23(22)24(33-34-26)17-10-12-18(13-11-17)35-15-16-6-2-1-3-7-16/h1-13,22H,15,32H2,(H,33,34)/t22-/m0/s1/f/h34H c1ccc(cc1)COc2ccc(cc2)c3c4c([nH]n3)OC(=C([C@@H]4c5ccccc5C(F)(F)F)C#N)N C01[X(C27H19F3N4O2)] 159 C01 578 N#CC1=C(N)Oc2c([C@H]1c1ccccc1C(F)(F)F)c(n[nH]2)c1ccc(cc1)OCc1ccccc1 N#CC1=C(N)O[C@H]2[C@@H]([C@H]1c1ccccc1C(F)(F)F)[C@H](NN2)c1ccc(cc1)OCc1ccccc1 NC1=C(C#N)[C@@H]([C@@H]2[C@@H](NN[C@@H]2c3ccc(OCc4ccccc4)cc3)O1)c5ccccc5C(F)(F)F InChIKey=XZVSXGOLBRVSFD-SRNFOCHHSA-N InChI=1S/C27H23F3N4O2/c28-27(29,30)21-9-5-4-8-19(21)22-20(14-31)25(32)36-26-23(22)24(33-34-26)17-10-12-18(13-11-17)35-15-16-6-2-1-3-7-16/h1-13,22-24,26,33-34H,15,32H2/t22-,23-,24+,26-/m0/s1 InChI=1/C27H23F3N4O2/c28-27(29,30)21-9-5-4-8-19(21)22-20(14-31)25(32)36-26-23(22)24(33-34-26)17-10-12-18(13-11-17)35-15-16-6-2-1-3-7-16/h1-13,22-24,26,33-34H,15,32H2/t22-,23-,24+,26-/m0/s1 3718.3405649697 -1699.3166936 1-A 21202.2758 126 452 578 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37004.0190 0.99999 -0.00390 -0.00229 0.00381 0.99933 -0.03640 0.00243 0.03639 0.99933 1 0.00998 0.00263 0.00234 0.20799 0.05481 0.04877 16.70 18.63 22.34 47.20 63.05 65.68 74.77 79.70 106.43 115.23 135.00 142.48 173.64 193.32 194.87 229.35 252.49 274.66 320.49 333.99 367.80 412.60 424.58 448.72 484.83 505.75 527.91 547.01 558.99 565.43 614.02 625.29 654.18 656.14 670.73 685.81 695.45 744.85 764.19 788.96 791.75 809.99 823.74 842.36 880.37 898.73 902.29 914.33 949.54 977.33 978.83 1003.52 1032.72 1034.53 1040.35 1091.43 1106.86 1114.47 1148.12 1154.52 1193.50 1199.01 1210.35 1250.44 1252.02 1271.50 1298.10 1331.86 1337.61 1349.26 1362.28 1369.53 1378.42 1448.89 1484.69 1553.10 1564.59 1568.14 1576.81 1582.85 1584.09 1605.18 1615.39 1623.80 1626.07 1630.25 1641.37 1653.99 1679.58 1692.99 1712.48 1731.37 1741.04 1746.51 1770.45 1773.30 1796.01 1836.10 1862.99 1869.09 1873.41 1875.78 1898.03 1914.17 1916.59 1927.76 1932.52 1955.90 1971.63 2012.46 2034.82 2041.64 2054.21 2079.09 2099.70 2113.61 2130.18 2189.60 2220.93 2231.27 2252.27 2277.81 2335.58 2336.16 2358.99 2402.81 2405.64 2409.28 2462.86 2496.33 2538.48 2555.76 2561.98 2573.74 2611.35 2613.33 2618.21 2627.21 2675.31 3702.92 4606.62 4672.66 4766.70 4819.95 4833.04 4844.01 4850.08 4866.55 4867.40 4867.86 4880.36 4881.38 4881.94 4892.46 4907.73 4923.14 5488.28 5652.42 5654.55 0.445444 0.473350 0.474294 0.381828 -1698.871249 -1698.843344 -1698.842400 -1698.934866 3.101325D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2020 DUDE c1ccc(cc1)COc2ccc(cc2)c3c4c([nH]n3)OC(=C([C@@H]4c5ccccc5C(F)(F)F)C#N)N C09292638 RHF 6-31G(d) (6D,10F) C1 488.146011 |X|Y|Z| 127.915176 58.635090 37.441752 65.485520 29 6 7 8 25 2 2 |36.858105| |13.777941|36.858105| |7.939470|13.726610|36.858105| |6.837564|7.904406|13.745724|36.858105| |7.929301|6.880866|7.960708|13.693826|36.858105| |13.724236|7.953473|6.893943|7.914437|13.779241|36.858105| |4.435827|5.022544|7.582121|12.624028|7.560823|5.024113|36.858105| |3.846359|4.060362|5.374206|8.029172|6.666168|4.547666|13.563691|73.516695| |3.026606|3.183791|4.000786|5.218012|4.594624|3.464376|7.990650|25.119722|36.858105| |2.686160|2.741319|3.263048|4.074065|3.895219|3.089372|5.251586|14.584732|13.668523|36.858105| |2.254530|2.305442|2.684023|3.194850|3.060280|2.533659|3.984740|9.427392|7.937929|13.855474|36.858105| |2.096156|2.177516|2.547970|2.966353|2.766965|2.311517|3.773696|8.176462|6.811550|7.893552|13.639038|36.858105| |2.249741|2.383962|2.861340|3.338909|2.993546|2.460828|4.504197|9.240769|7.942602|6.906078|7.991555|13.777838|36.858105| |2.683359|2.883631|3.610704|4.403085|3.768978|2.965229|6.703413|13.984950|13.757025|7.937235|6.885398|7.876655|13.708413|36.858105| |1.802189|1.863502|2.131158|2.410924|2.280234|1.962152|2.925697|6.022267|4.451585|5.064651|7.651802|12.844807|7.590227|5.027548|36.858105| 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