Primary Amines Formal Charge 1

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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
R102504 217.33 2.69 5 4 11 4 -0.77 10.41 Pyrrole AminePrimary 1 5.32 -7.09 5.00 1
R102512 231.36 3.15 5 4 12 4 -0.77 10.41 Pyrrole AminePrimary 1 5.84 -7.97 4.86 2
R102539 232.30 0.27 5 3 5 4 -0.77 7.46 Pyrrole AminePrimary 1 10.75 -7.59 4.90 3
R102555 189.28 2.90 3 0 3 4 -0.77 10.72 Pyrrole AminePrimary 1 4.67 -6.79 4.87 4
R102601 191.25 1.90 3 1 3 4 -0.51 7.43 Pyrrole AminePrimary 1 6.70 -6.16 4.41 5
R102628 209.70 2.81 3 0 2 4 0.0012 9.23 Pyrrole AminePrimary 1 -3.99 -6.98 5.25 6
R102636 193.24 2.34 3 0 2 4 -0.77 8.98 Pyrrole AminePrimary 1 -3.99 -7.00 4.70 7
R102644 240.12 2.58 3 0 2 4 -0.77 10.22 Pyrrole AminePrimary 1 -5.91 -6.83 5.07 8
R102652 206.22 1.78 3 2 2 4 -0.8 8.61 Pyrrole AminePrimary 1 -9.69 -6.60 4.66 9
R102660 268.36 0.73 3 2 3 4 -0.77 8.61 Pyrrole AminePrimary 1 4.57 -7.21 4.55 10
R102679 189.28 2.90 3 0 2 4 -0.27 9.14 Pyrrole AminePrimary 1 3.87 -6.30 4.88 11
R103780 231.36 3.57 3 0 2 4 1 7.96 Pyrrole AminePrimary 1 2.62 -6.98 5.37 12
R109053 329.37 4.06 2 2 1 4 8.29 AminePrimary 1 -6.10 -3.32 5.60 13
R112054 262.28 2.18 2 3 4 4 3.99 7.15 HydroxylAmine AminePrimary 1 5.15 -7.38 4.86 14
R112372 347.79 3.75 3 1 2 4 2.39 8.29 pyrazole AminePrimary 1 -26.21 -8.06 5.75 15
R112402 325.34 2.28 2 4 4 4 8.29 AminePrimary 1 -2.29 -6.89 5.64 16
R112534 340.81 3.20 2 1 4 4 8.29 AminePrimary 1 -22.92 -7.29 5.70 17
R112593 431.46 3.63 3 4 7 4 4.24 8.29 pyrazole AminePrimary 1 -18.61 -3.93 5.93 18
R112674 273.33 2.21 3 1 3 4 3.23 8.29 pyrazole AminePrimary 1 -17.87 -8.18 5.04 19
R112682 375.25 3.64 2 1 4 4 8.29 AminePrimary 1 -27.39 -7.99 6.37 20
R112690 355.41 2.67 4 3 4 4 3.18 8.29 pyrazole AminePrimary 1 -10.64 -0.02 5.64 21
R138754 419.45 -0.58 4 5 7 4 5.05 8.19 imidazole AminePrimary 1 15.05 -0.37 4.63 22
R141305 343.40 0.77 3 2 5 4 5.05 8.19 imidazole AminePrimary 1 4.25 -8.93 5.01 23
R146129 405.43 -0.99 5 5 7 4 5.05 8.19 imidazole AminePrimary 1 0.73 -3.79 4.90 24
R150371 217.91 1.66 2 0 2 4 8.29 AminePrimary 1 2.52 -5.10 5.21 25
R151203 217.91 1.76 2 0 2 4 8.29 AminePrimary 1 3.89 -5.36 4.71 26
R156590 293.80 0.43 2 0 3 4 0.66 9.9 AnilineTertiary AminePrimary 1 25.07 -7.55 5.87 27
R162698 161.22 -0.13 5 4 3 4 -0.77 10.22 Pyrrole AminePrimary 1 3.08 -6.53 4.53 28
R169587 412.46 3.81 7 4 9 2 3.07 3.86 8.29 8.88 pyrazole AnilineSecondary AminePrimary AmineSecondary 1 2.55 -5.81 4.89 29
R174025 180.31 4.10 2 0 0 4 10.42 AminePrimary 1 3.17 -6.50 5.17 30
R195618 300.46 4.39 3 1 1 4 10.64 AminePrimary 1 48.94 -4.27 5.89 31
R204617 432.66 3.88 3 3 0 4 7.89 AminePrimary 1 46.84 -4.30 6.01 32
R206059 421.12 6.85 2 0 5 3 7.8 AminePrimary 1 35.33 -2.06 6.15 33
R207578 402.68 7.00 3 1 5 3 7.47 AminePrimary 1 44.58 -0.10 6.26 34
R229210 208.23 -5.36 11 11 0 2 8.73 AminePrimary 1 13.27 -7.27 4.79 35
R235210 261.32 3.57 2 2 1 4 7.52 AminePrimary 1 -10.34 -8.21 5.07 36
R244805 206.22 1.62 4 1 1 4 -1.53 4.61 9.3 Azo DehydroPyrazole AminePrimary 1 -4.04 -7.29 4.73 37
R246921 222.35 3.70 2 1 4 4 7.9 AminePrimary 1 12.33 -7.10 5.30 38
R257583 147.20 -0.84 4 2 4 4 6.33 8.56 AminePrimary AminePrimary 1 8.78 -5.53 3.83 39
R259063 284.25 -3.10 6 5 0 3 1 1.18 7.43 Imine imidazole AminePrimary 1 19.75 -7.50 4.56 40
R260452 170.64 -1.77 2 2 0 4 9.35 AminePrimary 1 0.26 -5.27 4.92 41
R260460 172.29 1.01 3 1 1 4 9.8 AminePrimary 1 7.43 -5.43 4.80 42
R261688 274.27 1.34 2 4 7 4 8.5 AminePrimary 1 1.41 -6.72 4.78 43
R262145 71.10 -1.57 2 0 2 4 7.7 AminePrimary 1 -1.87 -8.76 4.99 44
R262218 156.63 2.22 2 0 1 4 7.41 AminePrimary 1 -5.64 -6.02 5.41 45
R276480 144.19 1.30 2 2 3 4 8.82 AminePrimary 1 8.64 -5.09 4.59 46
R276774 138.19 1.21 2 1 0 4 9.51 AminePrimary 1 -1.73 -5.19 4.16 47
R277193 147.20 -2.82 5 2 5 4 9.18 10.58 AminePrimary AminePrimary 1 10.71 -6.06 3.89 48
R277207 147.20 -2.82 5 2 5 4 9.18 10.58 AminePrimary AminePrimary 1 10.71 -5.64 4.20 49
R279439 138.19 1.14 2 1 2 4 9.28 AminePrimary 1 -1.71 -5.28 4.59 50
R279463 114.19 0.85 2 0 1 4 8.92 AminePrimary 1 -4.60 -4.76 4.23 51
R284831 281.29 1.47 2 3 1 4 8.29 AminePrimary 1 -3.44 -7.79 5.39 52
R285463 323.37 2.55 2 3 1 4 8.29 AminePrimary 1 -7.10 -3.51 5.76 53
R285943 294.33 2.21 4 2 1 4 3.12 8.29 AnilinePrimary AminePrimary 1 -4.46 -2.38 5.24 54
R288055 147.20 -3.94 8 6 6 3 9.18 10.58 AminePrimary AminePrimary 1 10.71 -6.33 3.86 55
R290025 333.19 2.84 4 1 1 4 3.01 8.29 AnilinePrimary AminePrimary 1 -10.37 -7.39 5.87 56
R290033 346.20 2.58 2 2 1 4 8.29 AminePrimary 1 -14.03 -7.54 5.94 57
R290084 307.28 1.51 2 4 2 4 8.29 AminePrimary 1 -17.76 -7.17 5.30 58
R290092 351.76 2.70 2 3 2 4 8.29 AminePrimary 1 -13.84 -5.53 5.80 59
R290106 282.29 2.06 4 1 1 4 3.12 8.29 AnilinePrimary AminePrimary 1 -6.83 -6.38 5.07 60
R290114 335.31 2.45 2 3 2 4 8.29 AminePrimary 1 -13.84 -7.15 5.53 61
R290122 331.34 2.90 2 3 2 4 8.29 AminePrimary 1 -6.10 -6.70 5.83 62
R290149 336.19 2.99 2 2 1 4 8.29 AminePrimary 1 -15.55 -7.84 6.02 63
R290165 396.21 3.25 2 3 2 4 8.29 AminePrimary 1 -12.86 -7.09 5.86 64
R290203 323.35 1.68 2 3 2 4 8.29 AminePrimary 1 -17.81 -7.76 5.49 65
R290211 347.34 2.22 2 4 1 4 8.29 AminePrimary 1 -10.83 -2.12 5.35 66
R290254 362.32 1.87 2 5 1 4 8.29 AminePrimary 1 -20.77 -2.78 5.62 67
R290327 362.32 1.84 2 5 2 4 8.29 AminePrimary 1 -17.88 -5.98 5.68 68
R290394 297.29 1.37 3 4 2 4 8.29 AminePrimary 1 9.58 -7.10 5.41 69
R290408 386.21 3.18 2 3 1 4 8.29 AminePrimary 1 -15.97 -6.13 6.33 70
R290599 362.32 1.88 2 5 2 4 8.29 AminePrimary 1 -17.26 -7.49 5.74 71
R290602 369.75 2.67 2 3 2 4 8.29 AminePrimary 1 -15.97 -6.89 6.18 72
R290696 257.26 1.04 2 3 2 4 8.29 AminePrimary 1 -15.73 -7.21 5.23 73
R290718 285.32 1.82 2 3 4 4 7.89 AminePrimary 1 -6.59 -7.37 5.44 74
R290726 319.74 2.21 2 2 2 4 8.29 AminePrimary 1 -15.55 -7.78 5.80 75
R290734 298.75 2.87 4 1 2 4 3.01 8.29 AnilinePrimary AminePrimary 1 -8.80 -6.84 5.45 76
R290742 296.34 1.27 2 2 1 4 6.45 8.29 pyridine AminePrimary 1 -16.14 -7.18 5.29 77
R290750 318.31 0.61 2 3 1 4 4.51 8.29 pyridine AminePrimary 1 -9.22 -6.58 5.32 78
R290769 348.42 2.88 3 2 2 4 1.45 8.29 Pyrrole AminePrimary 1 -14.60 -6.43 5.83 79
R290793 301.75 2.09 2 2 2 4 8.29 AminePrimary 1 -13.39 -7.39 5.72 80
R290807 326.28 2.03 2 5 2 4 8.29 AminePrimary 1 -13.87 -5.46 5.36 81
R290815 343.40 3.64 2 1 1 4 0.18 8.29 pyrazole AminePrimary 1 -38.57 -5.96 6.16 82
R290831 318.32 2.78 2 1 2 4 4.56 8.29 pyridine AminePrimary 1 -13.08 -7.01 5.61 83
R290858 285.29 1.96 2 2 2 4 8.29 AminePrimary 1 -13.39 -7.22 5.38 84
R290874 334.78 3.49 2 1 2 4 4.56 8.29 pyridine AminePrimary 1 -13.46 -7.01 5.96 85
R290882 282.29 2.28 4 1 2 4 3.01 8.29 AnilinePrimary AminePrimary 1 -8.80 -6.42 5.22 86
R290947 301.75 2.54 2 2 1 4 8.29 AminePrimary 1 -13.97 -6.67 5.93 87
R290971 361.39 2.94 2 2 1 4 8.29 AminePrimary 1 -17.22 -5.76 5.98 88
R290998 386.18 1.81 2 4 2 4 8.29 AminePrimary 1 -18.82 -7.77 5.92 89
R291005 296.34 1.38 2 2 2 4 5.68 8.29 pyridine AminePrimary 1 -16.01 -7.18 5.36 90
R291102 297.29 0.01 3 3 1 4 2.78 8.29 pyrimidine AminePrimary 1 -13.56 -3.78 4.87 91
R292346 138.15 0.66 3 1 0 4 4.51 7.62 pyridine AminePrimary 1 -3.32 -6.01 4.69 92
R293024 138.15 1.01 3 1 1 4 3.14 7.69 pyridine AminePrimary 1 -7.00 -5.75 4.81 93
R294411 398.27 4.60 2 1 2 4 0.18 8.29 pyrazole AminePrimary 1 -45.96 -6.49 6.82 94
R294551 350.43 1.85 3 2 6 4 4.51 8.29 pyridine AminePrimary 1 1.10 -5.99 5.58 95
R296767 298.75 2.49 4 1 1 4 3.12 8.29 AnilinePrimary AminePrimary 1 -6.83 -7.02 5.54 96
R296864 271.25 1.09 2 4 2 4 8.29 AminePrimary 1 -13.58 -7.23 5.15 97
R296929 343.20 2.77 4 1 1 4 3.12 8.29 AnilinePrimary AminePrimary 1 -6.88 -6.17 5.88 98
R296945 343.20 2.81 4 1 2 4 3.01 8.29 AnilinePrimary AminePrimary 1 -6.96 -7.38 5.51 99
R296961 278.33 2.20 4 1 1 4 3.12 8.29 AnilinePrimary AminePrimary 1 -5.69 -6.86 5.57 100
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