Primary 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
R101710 205.30 -2.09 8 6 7 3 -0.77 8.54 9.34 Pyrrole AminePrimary AmineSecondary 2 3.96 -7.31 4.66 1
R112399 316.38 0.90 5 2 5 4 8.29 8.29 AminePrimary AminePrimary 2 0.85 2.16 4.96 2
R238104 183.09 1.86 3 0 5 4 8.36 9.11 AminePrimary AmineSecondary 2 2.69 -6.05 4.87 3
R238139 136.26 1.06 3 0 5 4 8.36 8.72 AminePrimary AmineSecondary 2 3.88 -5.93 4.02 4
R351342 191.23 0.90 3 1 2 4 8.4 AminePrimary 2 2.96 -6.34 5.19 5
R397539 156.23 -1.43 2 0 0 4 5.49 6.61 7.92 9.37 AmineTertiary AmineTertiary AminePrimary AmineTertiary 2 8.39 -5.74 4.36 6
R423815 280.33 -0.87 3 0 4 4 9.36 10.83 AminePrimary AmineSecondary 2 -4.09 -7.80 5.10 7
R434787 154.30 1.23 4 0 5 4 8.99 8.99 AminePrimary AminePrimary 2 2.37 -6.48 3.77 8
R465569 218.43 1.38 4 0 7 4 8.29 8.29 AminePrimary AminePrimary 2 -0.72 -6.94 3.99 9
R474665 364.44 0.98 2 2 3 4 7.44 8.29 AnilineTertiary AminePrimary 2 -15.44 -2.07 5.64 10
R492205 290.77 2.37 3 1 3 4 8.29 9.11 AminePrimary AmineSecondary 2 -9.16 -7.33 5.66 11
R498890 512.60 0.65 4 4 4 3 8.29 8.29 AminePrimary AminePrimary 2 -12.55 15.21 6.17 12
R538299 128.22 -0.09 2 0 0 4 8.04 8.51 AminePrimary AmineTertiary 2 6.26 -5.10 4.59 13
R542369 262.37 1.93 4 0 3 4 8.29 8.29 AminePrimary AminePrimary 2 1.04 2.22 5.02 14
R580147 121.20 -0.26 5 0 3 4 8.29 8.52 AminePrimary Imine 2 1.09 -5.42 4.21 15
R587222 298.41 2.05 4 0 2 4 8.29 8.29 AminePrimary AminePrimary 2 -7.13 2.72 5.45 16
R600598 262.35 1.73 4 0 3 4 8.29 8.29 AminePrimary AminePrimary 2 -6.58 -7.98 4.82 17
R603252 290.43 2.90 4 0 5 4 8.29 8.29 AminePrimary AminePrimary 2 0.10 2.09 5.32 18
R610674 361.44 0.59 2 1 4 4 7.44 7.66 AmineTertiary AminePrimary 2 -0.20 -2.71 5.04 19
R610682 331.41 0.31 2 0 3 4 7.44 7.66 AmineTertiary AminePrimary 2 -4.55 -2.81 5.28 20
R620963 485.54 2.61 4 3 8 3 1.29 4.51 8.51 AnilineSecondary AnilineTertiary AminePrimary 2 -10.02 -7.29 6.89 21
R638676 381.45 8.82 2 4 0 3 8.29 AminePrimary 2 -5.46 -7.88 6.31 22
R646067 195.26 1.13 3 1 5 4 7.2 9.81 pyridine AminePrimary 2 -6.58 -7.30 4.38 23
R648310 285.43 2.30 3 2 5 4 7.14 9.33 Imine AminePrimary 2 4.71 -4.76 5.92 24
R675857 330.51 5.37 4 0 4 4 8.29 8.29 AminePrimary AminePrimary 2 0.07 -8.57 5.17 25
R675865 386.62 8.08 4 0 8 3 8.29 8.29 AminePrimary AminePrimary 2 4.54 -8.27 5.37 26
R691429 286.35 1.61 4 1 2 4 8.29 8.29 AminePrimary AminePrimary 2 -8.82 2.74 4.84 27
R691437 286.35 1.08 4 1 4 4 8.29 8.29 AminePrimary AminePrimary 2 -7.26 2.70 4.79 28
R795046 424.47 7.66 3 5 2 2 8.29 AminePrimary 2 -9.47 -10.97 6.71 29
R915904 210.30 1.77 2 1 3 4 8.6 AminePrimary 2 -6.23 -7.10 4.78 30
R950033 360.46 0.40 2 0 3 4 4.32 7.44 7.66 AnilineTertiary AmineTertiary AminePrimary 2 -6.06 -3.00 4.96 31
R950041 333.39 -0.51 3 1 3 4 7.44 7.66 AmineTertiary AminePrimary 2 6.43 -4.33 4.89 32
R950068 347.41 0.02 2 1 3 4 7.44 7.66 AmineTertiary AminePrimary 2 -3.58 -2.49 4.79 33
R974374 426.92 2.69 4 2 6 4 8.29 8.29 AminePrimary AminePrimary 2 -24.03 1.62 5.89 34
R974382 300.34 0.66 4 2 3 4 8.29 8.29 AminePrimary AminePrimary 2 -7.66 2.51 4.95 35
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