Version2.0 2020-07-26T13:11:40Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 30-May-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COC(=O)Nc4nc3ccc(Oc2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cn2)cc3[nH]4 389367 CHEMBL243910 RHF 6-31G(d) (6D,7F) COC(=O)Nc4nc3ccc(Oc2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cn2)cc3[nH]4 C01[X(C22H16F4N6O4)] 150 C1 572 COC(=O)Nc1nc2c([nH]1)cc(cc2)Oc1ccc(cn1)NC(=O)Nc1cc(ccc1F)C(F)(F)F COC(=O)Nc1nc2c([nH]1)cc(cc2)Oc1ccc(cn1)NC(=O)Nc1cc(ccc1F)C(F)(F)F COC(=O)Nc1[nH]c2cc(Oc3ccc(NC(=O)Nc4cc(ccc4F)C(F)(F)F)cn3)ccc2n1 InChIKey=VSMMGESTZLCGTL-UHFFFAOYSA-N InChI=1S/C22H16F4N6O4/c1-35-21(34)32-19-29-15-6-4-13(9-17(15)30-19)36-18-7-3-12(10-27-18)28-20(33)31-16-8-11(22(24,25)26)2-5-14(16)23/h2-10H,1H3,(H2,28,31,33)(H2,29,30,32,34) InChI=1/C22H16F4N6O4/c1-35-21(34)32-19-29-15-6-4-13(9-17(15)30-19)36-18-7-3-12(10-27-18)28-20(33)31-16-8-11(22(24,25)26)2-5-14(16)23/h2-10H,1H3,(H2,28,31,33)(H2,29,30,32,34)/f/h28,30-32H COC(=O)Nc4nc3ccc(Oc2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cn2)cc3[nH]4 C01[X(C22H16F4N6O4)] 150 C01 572 COC(=O)Nc1nc2c([nH]1)cc(cc2)Oc1ccc(cn1)NC(=O)Nc1cc(ccc1F)C(F)(F)F COC(=O)NC1=[N][C]2[C]([CH][C]([CH][CH]2)O[C]2[CH][CH][C]([CH][N]2)NC(=O)N[C]2[CH][C]([CH][CH][C]2F)C(F)(F)F)N1 COC(=O)NC1=N[C]2[CH][CH][C]([CH][C]2N1)O[C]3[CH][CH][C]([CH][N]3)NC(=O)N[C]4[CH][C]([CH][CH][C]4F)C(F)(F)F InChIKey=VSMMGESTZLCGTL-UHFFFAOYSA-N InChI=1S/C22H16F4N6O4/c1-35-21(34)32-19-29-15-6-4-13(9-17(15)30-19)36-18-7-3-12(10-27-18)28-20(33)31-16-8-11(22(24,25)26)2-5-14(16)23/h2-10H,1H3,(H2,28,31,33)(H2,29,30,32,34) InChI=1/C22H16F4N6O4/c1-35-21(34)32-19-29-15-6-4-13(9-17(15)30-19)36-18-7-3-12(10-27-18)28-20(33)31-16-8-11(22(24,25)26)2-5-14(16)23/h2-10H,1H3,(H2,28,31,33)(H2,29,30,32,34)/f/h28,30-32H 3420.9957999034 -1866.4129552 1-A 40632.7378 129 443 572 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1173.99 1186.55 1192.22 1202.83 1212.01 1217.17 1250.42 1253.69 1294.82 1327.80 1345.54 1353.31 1356.35 1360.54 1378.18 1424.91 1474.26 1502.99 1517.28 1525.87 1545.69 1550.95 1557.22 1593.65 1609.38 1615.24 1655.80 1695.71 1747.04 1751.45 1755.91 1771.37 1815.03 1836.30 1868.86 1868.99 1889.01 1892.00 1926.37 1931.27 1941.87 1949.77 1981.28 1987.66 2006.36 2024.75 2041.12 2045.37 2055.84 2067.18 2083.67 2098.74 2148.53 2220.23 2300.42 2301.86 2324.45 2361.83 2365.44 2371.82 2388.30 2392.54 2405.46 2432.98 2448.56 2516.78 2568.27 2576.96 2584.62 2617.81 2623.36 2634.69 2673.26 2818.82 2842.22 4691.25 4815.45 4834.10 4838.69 4866.64 4884.85 4891.53 4895.15 4905.37 4927.08 4930.70 4981.03 5572.95 5578.90 5603.91 5609.84 0.403084 0.432349 0.433293 0.333484 -1866.009871 -1865.980606 -1865.979662 -1866.079472 3.347644D-04 MUNgauss RevisionA2.0 retrievium 26-Jul-2020 DUDE COC(=O)Nc4nc3ccc(Oc2ccc(NC(=O)Nc1cc(C(F)(F)F)ccc1F)cn2)cc3[nH]4 389367 CHEMBL243910 RHF 6-31G(d) (6D,10F) C1 504.116916 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|1.235008|2.304320|1.407643|2.590946|1.984047|1.595166|2.206262|1.791208|1.877248|2.084761|2.207815|4.309659|2.924190|3.143330|4.007409|4.987458|10.780681|9.342532|10.822402|26.094986|9.415223|5.748104|4.306579|3.305075|6.985763|6.331362|7.048794|4.104867|4.981800|7.755392|19.722472|4.120641|4.365935|2.073066|1.871197|2.334701|0.046903|0.035445|0.032375|0.033754|0.038723|0.049502|0.059455|0.076819|0.113478|0.249454|0.500000| |1.202558|2.207364|1.349593|2.530903|1.862885|1.484818|2.006757|1.620761|1.657296|1.840090|2.022196|4.030483|2.643077|2.992614|3.673502|3.816976|6.246550|6.826640|15.225097|9.454019|8.958368|17.821196|8.888623|7.148776|15.065455|10.828640|15.750559|5.628399|4.946364|5.690466|9.627861|3.138122|3.650546|1.960144|1.744379|2.214052|0.045512|0.034566|0.031392|0.033339|0.036001|0.043112|0.051452|0.077426|0.113279|0.111040|0.142692|0.500000| |0.980323|1.782951|1.067900|1.977619|1.467273|1.144115|1.550595|1.219582|1.242823|1.337078|1.417426|2.711144|1.697517|1.825973|2.084002|2.187242|3.459826|3.043505|5.407315|4.921691|4.917503|5.618144|8.913353|6.991893|11.827836|18.011380|11.531869|17.774523|8.915415|5.693006|9.595261|1.961838|2.374600|1.384853|1.281278|1.661565|0.034111|0.028171|0.025936|0.027057|0.028744|0.033036|0.037505|0.048336|0.061619|0.069036|0.093010|0.123888|0.500000| |0.995926|1.823967|1.091926|2.007097|1.512677|1.182824|1.616893|1.272691|1.307657|1.404671|1.470292|2.793997|1.765947|1.876209|2.164526|2.349993|3.854526|3.290854|5.405302|5.780060|5.625016|4.941524|5.649381|4.087682|7.862026|9.003109|7.767430|8.831970|17.748649|9.021820|16.751956|2.120603|2.520159|1.422386|1.322622|1.705424|0.034721|0.028609|0.026396|0.027313|0.029760|0.034970|0.039657|0.048891|0.063037|0.080424|0.118669|0.107466|0.212306|0.500000| 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