Primary 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
R112364 399.23 4.74 4 2 2 4 3.4 8.29 pyrazole AminePrimary 0 -30.77 -8.56 6.37 1
R112577 337.16 2.89 4 2 2 4 3.72 8.29 pyrazole AminePrimary 0 -20.86 -6.88 6.00 2
R257885 280.32 -1.09 4 4 8 4 10.58 AminePrimary 0 3.39 -7.53 4.99 3
R262129 199.63 -0.15 3 2 3 4 8.94 AminePrimary 0 -1.77 -6.46 4.73 4
R262293 266.32 0.43 3 3 4 4 4.27 7.53 AnilineSecondary AminePrimary 0 1.36 -6.81 4.68 5
R267678 210.19 -0.61 3 4 1 4 8.04 AminePrimary 0 -5.68 -5.99 4.54 6
R270822 174.18 -0.06 3 3 2 4 -3.e-002 8.38 Imine AminePrimary 0 11.09 -5.72 4.47 7
R276804 188.22 -1.11 4 3 6 4 8.63 AminePrimary 0 18.78 -6.26 4.49 8
R277495 143.18 -1.61 3 2 0 4 8.02 AminePrimary 0 16.84 -4.84 4.38 9
R278521 340.38 -2.42 11 7 11 3 6.27 6.87 10.58 imidazole AminePrimary AminePrimary 0 37.78 -7.23 4.35 10
R278769 104.11 -3.40 5 2 2 4 6.8 9.6 AminePrimary AminePrimary 0 13.57 -5.00 4.16 11
R279153 302.33 -3.36 8 6 7 3 7.98 AminePrimary 0 15.48 -4.80 5.01 12
R289027 230.30 1.57 4 3 7 4 7.91 AminePrimary 0 15.93 -6.03 4.92 13
R290785 300.24 -0.04 4 3 2 4 8.29 AminePrimary 0 -1.34 -8.23 5.02 14
R291056 316.70 0.73 4 3 1 4 8.29 AminePrimary 0 -2.91 -7.57 5.38 15
R297623 300.24 -0.19 4 3 1 4 8.29 AminePrimary 0 -2.85 -8.50 5.08 16
R346381 219.24 -0.68 4 2 3 4 6.37 8.04 Benzimidazole AminePrimary 0 2.53 -6.62 4.86 17
R372560 271.28 2.15 4 3 7 4 8.61 AminePrimary 0 15.83 -5.09 5.12 18
R396184 179.22 0.13 3 2 3 4 8.48 AminePrimary 0 11.28 -5.81 4.39 19
R397938 237.25 -0.48 3 4 6 4 9.09 AminePrimary 0 7.49 -7.19 4.95 20
R410020 226.30 -2.18 3 2 5 4 4.51 8.04 pyridine AminePrimary 0 5.98 -6.66 4.34 21
R410195 225.31 0.43 3 2 4 4 8.04 AminePrimary 0 -2.89 -6.38 4.98 22
R410241 211.28 0.43 3 2 4 8.04 AminePrimary 0 3.48 -6.48 4.49 23
R410276 211.28 0.43 3 2 4 4 8.04 AminePrimary 0 3.48 -6.33 4.61 24
R410284 211.28 0.43 3 2 4 4 8.04 AminePrimary 0 3.48 -6.58 4.63 25
R410535 224.21 0.43 3 4 2 4 8.55 AminePrimary 0 -4.19 -4.59 4.67 26
R410551 251.32 2.93 4 3 2 4 8.57 AminePrimary 0 12.58 -4.83 5.02 27
R410578 207.27 2.03 3 2 2 4 8.39 AminePrimary 0 5.08 -4.94 4.93 28
R410616 229.27 2.75 3 2 3 4 8 AminePrimary 0 11.43 -5.36 5.46 29
R410624 223.27 0.24 4 3 2 4 8.57 AminePrimary 0 15.06 -4.46 4.77 30
R410632 207.27 1.47 4 4 2 4 8.39 AminePrimary 0 5.08 -5.19 4.91 31
R410640 223.27 -0.35 4 3 2 4 8.57 AminePrimary 0 15.06 -4.28 4.76 32
R410764 195.22 -1.19 4 3 2 4 9.71 AminePrimary 0 15.26 -5.09 4.54 33
R410853 225.31 0.43 3 2 4 4 8.04 AminePrimary 0 -2.89 -7.01 4.75 34
R410985 179.22 -0.65 3 2 3 4 9.24 AminePrimary 0 8.39 -6.06 4.62 35
R411132 253.36 0.82 3 2 4 4 8.54 AminePrimary 0 -1.81 -5.28 5.04 36
R425680 132.12 -2.92 4 3 4 4 8.06 AminePrimary 0 13.80 -5.18 4.14 37
R425834 160.17 -1.52 4 3 4 4 8.14 AminePrimary 0 12.98 -5.36 4.67 38
R425958 213.19 -2.94 6 5 3 3 8.99 AminePrimary 0 17.78 -6.64 4.33 39
R426210 202.25 -1.16 6 4 5 3 8.32 AminePrimary 0 15.30 -5.77 4.53 40
R426245 332.85 1.88 3 3 7 4 9.12 AminePrimary 0 5.40 -8.34 5.53 41
R426253 272.30 0.31 6 4 6 3 1.53 8.02 AnilineSecondary AminePrimary 0 -4.90 -7.84 5.44 42
R426997 246.22 -4.23 6 5 10 3 7.93 AminePrimary 0 13.96 -7.00 4.17 43
R435953 215.63 -1.41 4 3 3 4 8.85 AminePrimary 0 10.42 -6.66 4.63 44
R580163 103.12 -2.32 3 2 3 4 8.64 AminePrimary 0 13.56 -4.81 4.28 45
R580716 334.18 0.43 3 3 0 4 -2.57 8.29 Azo AminePrimary 0 8.87 -4.68 4.37 46
R582948 361.15 0.37 4 3 2 4 8.29 AminePrimary 0 -1.40 -8.42 5.23 47
R583030 312.28 -0.46 4 4 3 4 8.29 AminePrimary 0 1.65 -8.35 4.96 48
R583065 283.24 -1.69 4 3 2 4 4.03 8.29 pyridine AminePrimary 0 2.71 -8.34 4.69 49
R583073 351.14 0.83 4 3 1 4 8.29 AminePrimary 0 -5.28 -6.68 5.59 50
R590061 381.20 0.57 4 3 2 4 8.29 AminePrimary 0 -7.46 -8.16 5.60 51
R590088 347.31 -0.25 4 5 2 4 8.29 AminePrimary 0 -9.50 -2.87 5.16 52
R618497 351.38 0.67 3 3 4 4 0.91 4.51 8.29 AnilineSecondary AnilineTertiary AminePrimary 0 -13.16 -8.34 6.43 53
R620874 391.32 2.49 3 3 4 4 -0.88 4.51 8.29 AnilineSecondary AnilineTertiary AminePrimary 0 -22.23 -4.88 5.89 54
R620971 351.38 1.26 3 3 3 4 0.7 4.51 8.29 AnilineSecondary AnilineTertiary AminePrimary 0 -2.32 -8.34 6.23 55
R629170 379.43 2.29 3 3 5 4 2.04 4.51 8.29 AnilineSecondary AnilineTertiary AminePrimary 0 -4.39 -6.02 6.24 56
R629324 367.38 2.43 3 4 6 4 9.e-002 4.51 8.29 AnilineSecondary AnilineTertiary AminePrimary 0 -13.62 -7.58 6.13 57
R629332 426.66 2.91 3 3 4 4 -2.42 4.51 8.29 AnilineSecondary AnilineTertiary AminePrimary 0 -18.87 -7.71 7.26 58
R629359 391.32 2.49 3 3 4 4 -0.88 4.51 8.29 AnilineSecondary AnilineTertiary AminePrimary 0 -22.23 -4.99 5.95 59
R631647 392.22 2.90 3 3 4 4 -1.85 4.51 8.29 AnilineSecondary AnilineTertiary AminePrimary 0 -21.22 -7.98 6.93 60
R646164 232.28 1.77 4 2 3 4 1.12 8.61 Pyrrole AminePrimary 0 5.70 -7.19 5.18 61
R646172 310.35 2.11 4 3 5 4 0.42 8.61 Pyrrole AminePrimary 0 -2.50 -8.36 5.63 62
R701394 790.90 5.42 3 4 2 3 8.35 AminePrimary 0 -5.54 -0.80 5.80 63
R737763 146.14 -1.87 4 3 4 4 8.18 AminePrimary 0 15.33 -5.56 4.43 64
R993050 258.29 -0.37 4 4 3 4 8.8 AminePrimary 0 1.13 X X 65
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