Secondary Amines Formal Charge 0

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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
R101257 231.20 -1.02 2 4 3 4 8.79 AmineSecondary 0 5.41 -6.83 5.09 1
R101273 259.26 -1.60 2 4 5 4 9.38 AmineSecondary 0 10.59 -7.68 5.14 2
R101281 320.30 1.33 3 6 6 4 9.91 AmineSecondary 0 7.17 -7.09 5.49 3
R101532 253.29 -1.23 2 4 5 4 9.38 AmineSecondary 0 7.09 -7.01 5.51 4
R101540 229.19 -1.33 3 6 3 4 8.79 AmineSecondary 0 2.64 -5.73 4.97 5
R101699 142.16 -0.85 2 2 2 4 9.68 AmineSecondary 0 9.19 -5.87 4.41 6
R164038 191.23 0.86 2 2 2 4 8.76 AmineSecondary 0 10.64 -6.00 4.80 7
R346985 243.71 1.74 2 2 2 4 7.53 AmineSecondary 0 0.09 -5.98 5.14 8
R364495 332.37 3.58 2 4 4 4 8.54 AmineSecondary 0 -3.41 -8.88 5.52 9
R369802 312.16 1.42 2 3 5 4 9.04 AmineSecondary 0 -0.43 -6.93 5.40 10
R369837 267.71 0.43 2 3 5 4 9.04 AmineSecondary 0 -0.43 -6.85 5.55 11
R369861 370.83 1.64 3 3 7 4 -0.77 8.72 Pyrrole AmineSecondary 0 1.31 -7.17 5.73 12
R371505 345.39 0.97 2 4 9 4 5.56 8.39 imidazole AmineSecondary 0 8.29 -5.03 4.90 13
R371556 380.44 2.85 3 4 8 4 -0.77 8.72 Pyrrole AmineSecondary 0 8.11 -4.70 5.54 14
R371572 415.28 1.83 3 3 7 4 -0.77 8.72 Pyrrole AmineSecondary 0 1.31 -8.26 5.92 15
R384313 331.36 0.91 3 5 5 4 8.51 AmineSecondary 0 17.98 -6.52 5.71 16
R384356 303.31 0.71 3 5 4 4 8.54 AmineSecondary 0 17.09 -7.37 5.33 17
R384607 345.39 2.28 3 5 6 4 8.68 AmineSecondary 0 18.24 -7.01 5.77 18
R385123 381.42 2.86 3 5 6 4 8.88 AmineSecondary 0 18.86 -4.68 6.01 19
R388599 345.39 2.03 3 5 5 4 8.51 AmineSecondary 0 17.73 -7.60 5.98 20
R394394 255.29 0.83 3 4 3 4 8.01 AmineSecondary 0 12.30 -0.22 4.62 21
R394645 253.27 0.75 2 4 2 4 9.05 AmineSecondary 0 4.55 -0.28 4.72 22
R409952 143.18 -0.69 2 2 2 4 9.25 AmineSecondary 0 11.11 -5.78 4.75 23
R426466 227.28 -2.43 4 5 6 4 8.59 AmineSecondary 0 13.03 -4.83 4.81 24
R464953 243.28 -3.11 5 6 7 4 8.08 AmineSecondary 0 12.44 -4.62 4.11 25
R466786 105.09 -3.18 3 3 3 4 8.29 AmineSecondary 0 8.88 -4.72 3.96 26
R491918 352.79 4.54 2 4 4 4 8.01 AmineSecondary 0 -10.49 -8.43 5.79 27
R505358 308.33 2.26 4 3 1 4 0.42 8.07 Pyrrole AmineSecondary 0 17.24 -3.94 5.56 28
R523933 269.32 -0.52 2 4 2 4 10.1 AmineSecondary 0 6.95 -3.10 4.85 29
R537616 339.35 1.35 2 4 6 4 9.88 AmineSecondary 0 1.51 -3.99 5.14 30
R581224 319.42 1.15 2 2 4 4 3.63 8.26 AmineTertiary AmineSecondary 0 9.21 -8.44 5.08 31
R602051 476.39 4.38 2 3 7 3 8.63 AmineSecondary 0 -2.54 -5.43 6.05 32
R646504 160.19 0.55 2 2 3 4 4.61 9.42 Imine AmineSecondary 0 7.49 -5.41 4.32 33
R648663 306.36 3.17 3 2 2 4 0.42 8.72 Pyrrole AmineSecondary 0 7.65 -7.49 5.82 34
R648671 306.36 3.13 3 2 2 4 0.42 8.72 Pyrrole AmineSecondary 0 3.62 -7.69 5.76 35
R648698 361.22 3.88 3 2 2 4 0.42 13.93 Pyrrole AmineSecondary 0 -0.95 -6.36 6.42 36
R648736 310.32 2.57 3 2 2 4 0.42 8.72 Pyrrole AmineSecondary 0 2.38 -7.53 5.59 37
R648752 326.78 3.48 3 2 2 4 0.42 9.48 Pyrrole AmineSecondary 0 2.95 -7.73 5.91 38
R648922 338.36 1.91 4 4 3 4 0.42 8.53 Pyrrole AmineSecondary 0 15.11 -3.16 5.50 39
R670251 184.24 1.17 2 2 4 4 9.58 AmineSecondary 0 9.04 -6.25 5.14 40
R701505 139.17 -1.27 2 3 3 4 8.09 AmineSecondary 0 8.53 -4.25 4.00 41
R788104 192.21 2.22 3 2 1 4 2.29 10.86 Imine AmineSecondary 0 10.85 -4.23 4.68 42
R818585 243.71 1.75 2 2 0 4 12.65 AmineSecondary 0 -0.08 -5.43 5.44 43
R944769 254.26 -0.05 4 5 0 4 7.55 AmineSecondary 0 -5.75 0.90 4.78 44
R944777 253.27 0.75 2 4 1 4 9.05 AmineSecondary 0 4.55 0.27 4.58 45
R961639 453.15 7.34 2 1 2 3 8.15 AmineSecondary 0 -8.62 -8.72 6.84 46
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