Tertiary Amines Formal Charge 2

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MoleculeCAT_NO Molecular_Weight LogP DONORS ACCEPTORS ROTATION_BONDS LIPINSKI pKa Site_Name FormalCharge druglike Autodock kcal/mol XScore pKd Index
R101583 426.51 5.02 0 4 5 4 4.23 7.11 7.51 pyridine AmineTertiary AmineTertiary 2 -23.53 -2.72 5.33 1
R113263 381.94 5.13 0 0 1 4 3.07 7.39 9.54 Imine AmineTertiary AmineTertiary 2 -5.40 -7.80 6.49 2
R173886 372.46 2.33 0 4 6 4 8.2 8.2 AmineTertiary AmineTertiary 2 2.04 -3.85 4.49 3
R240117 364.46 4.47 0 0 2 4 7.4 7.4 AmineTertiary AmineTertiary 2 6.00 -4.65 5.97 4
R248800 279.46 4.42 0 0 5 4 6.79 8.67 9.47 AmineTertiary AmineTertiary AmineTertiary 2 15.26 -5.05 5.84 5
R278092 206.33 -0.26 0 2 3 4 7.89 8.06 AmineTertiary AmineTertiary 2 4.67 -6.25 3.82 6
R278653 194.32 3.04 0 0 2 4 8.82 8.82 AmineTertiary AmineTertiary 2 4.68 -6.34 3.83 7
R290157 492.65 2.10 0 4 2 4 7.64 7.64 AmineTertiary AmineTertiary 2 -20.90 -4.64 5.42 8
R329037 611.65 2.37 1 9 2 3 7.64 7.64 AmineTertiary AmineTertiary 2 -22.25 9.86 4.93 9
R331899 521.65 1.18 1 5 2 3 7.64 7.64 AmineTertiary AmineTertiary 2 -20.68 -5.37 4.76 10
R407755 296.41 1.73 0 0 3 4 3.65 5.1 8.2 8.2 pyridine pyridine AmineTertiary AmineTertiary 2 -12.09 -3.28 5.10 11
R416630 194.32 3.39 0 0 2 4 8.82 8.82 AmineTertiary AmineTertiary 2 4.68 -2.84 4.91 12
R475076 498.81 X 0 6 7 4 8.18 8.18 AmineTertiary AmineTertiary 2 5.59 -7.41 5.00 13
R499307 442.00 7.14 0 1 3 2 4.32 13 Imine AmineTertiary 2 -11.97 -8.06 6.59 14
R499358 553.57 10.17 0 0 2 2 4.61 4.61 13.7 13.7 Imine Imine AmineTertiary AmineTertiary 2 -8.14 1.13 7.82 15
R519448 346.87 4.79 1 1 0 4 8.82 AmineTertiary 2 -6.59 -6.40 6.18 16
R519456 391.33 4.70 1 1 0 4 8.21 AmineTertiary 2 -6.25 -6.10 5.89 17
R525367 466.55 7.25 0 5 2 2 8.2 AmineTertiary 2 -8.22 -4.92 6.74 18
R525596 511.64 8.55 0 5 1 2 3.2 7.93 oxazole AmineTertiary 2 -8.92 -8.60 7.11 19
R602744 402.55 6.45 1 1 1 3 8.86 AmineTertiary 2 4.63 -3.20 5.92 20
R657824 680.96 11.12 2 2 7 2 1.32 5.19 8.42 9.37 pyrazole Benzimidazole AmineTertiary AmineTertiary 2 -19.80 78.38 7.32 21
R657883 655.94 9.50 3 2 6 2 3.13 4.7 8.42 9.92 pyrazole thiazole AmineTertiary AmineTertiary 2 -16.84 78.90 7.52 22
R675490 349.92 5.80 0 3 4 3 7.07 AmineTertiary 2 -10.34 -8.73 6.03 23
R683957 391.33 4.94 1 1 0 4 8.28 AmineTertiary 2 -3.96 -6.83 6.33 24
R693022 572.78 6.70 0 4 4 2 7.73 7.73 AmineTertiary AmineTertiary 2 -20.45 12.28 5.83 25
R724262 466.83 6.52 0 1 1 3 7.12 10.23 DehydroPyrazole AmineTertiary 2 -13.53 -1.33 7.31 26
R736619 356.48 4.32 0 2 2 4 7.82 12.48 AmineTertiary AnilineTertiary 2 -6.90 -4.17 4.98 27
R739219 356.50 0.94 0 4 2 4 7.48 7.48 AmineTertiary AmineTertiary 2 9.27 -6.27 5.08 28
R767611 420.50 2.81 1 3 1 4 1.97 8.63 AnilineTertiary AmineTertiary 2 -3.32 -5.92 6.23 29
R773379 362.44 3.48 1 1 1 4 7.49 AmineTertiary 2 1.28 -9.50 5.86 30
R786144 264.39 2.70 0 1 5 4 7.52 AmineTertiary 2 -4.35 -6.96 5.04 31
R787396 284.44 1.49 0 2 2 4 8.13 8.13 AmineTertiary AmineTertiary 2 7.97 -7.27 5.20 32
R814563 304.04 3.82 0 0 0 4 8.2 8.2 AmineTertiary AmineTertiary 2 1.95 -6.82 5.65 33
R850101 339.42 3.38 0 0 3 4 1.9 4.04 7.28 8.2 pyrazole pyrimidine Imine AmineTertiary 2 -37.71 -9.35 5.45 34
R850128 353.44 3.23 0 0 3 4 1.9 4.32 7.28 8.2 pyrazole pyrimidine Imine AmineTertiary 2 -33.10 -8.41 5.65 35
R851744 374.46 4.40 0 2 5 4 0.78 5.76 7.25 8.2 pyrazole pyrimidine Imine AmineTertiary 2 -33.13 -8.79 5.51 36
R873330 403.50 3.26 0 0 4 4 1.9 4.04 7.28 8.2 pyrazole pyrimidine Imine AmineTertiary 2 -43.77 -9.27 5.78 37
R913812 442.42 6.07 1 2 2 2 9.03 AmineTertiary 2 -16.10 -4.75 5.73 38
R914193 378.44 3.85 1 2 1 4 8.82 AmineTertiary 2 -4.05 -5.03 5.56 39
R914266 338.44 4.71 1 2 0 4 8.96 AmineTertiary 2 -3.11 -4.24 5.82 40
R919497 387.45 4.26 1 4 0 4 8.82 AmineTertiary 2 -11.49 -1.82 5.50 41
R919535 398.50 3.73 1 4 3 4 8.19 AmineTertiary 2 -4.53 -0.18 5.45 42
R960179 367.44 3.86 1 3 1 4 8.96 AmineTertiary 2 -16.68 -4.66 5.99 43
R961930 445.35 4.91 1 3 1 3 8.41 AmineTertiary 2 -11.62 -6.19 6.41 44
R962171 432.31 5.83 1 3 1 3 8.96 AmineTertiary 2 -16.52 -4.28 6.40 45
R962198 353.41 4.77 1 3 1 4 8.96 AmineTertiary 2 -13.60 -6.60 5.72 46
R970646 370.47 3.69 1 3 1 4 8.42 AmineTertiary 2 -6.13 -6.20 5.77 47
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