Secondary 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
R100935 289.35 3.15 2 3 5 4 0.84 7.46 Pyrrole AmineSecondary 1 4.13 -6.61 5.08 1
R101451 372.44 2.87 2 3 5 4 9.04 AmineSecondary 1 7.26 -6.21 6.31 2
R101478 248.30 -0.13 2 3 5 4 9.04 AmineSecondary 1 9.50 -4.90 5.43 3
R101486 292.31 1.01 2 5 3 4 9.04 AmineSecondary 1 8.93 -5.03 5.59 4
R101494 260.31 0.21 2 3 3 4 9.04 AmineSecondary 1 11.68 -5.14 5.35 5
R101516 288.36 0.89 2 3 3 4 9.04 AmineSecondary 1 5.96 -5.27 5.67 6
R101621 291.41 4.96 2 0 2 4 0.92 8.42 Pyrrole AmineSecondary 1 0.96 -7.21 6.05 7
R101788 242.30 3.91 1 1 1 4 0.84 3.65 9.91 Pyrrole Imine AmineSecondary 1 10.26 -6.64 4.76 8
R102547 268.37 3.54 2 1 1 4 9.71 AmineSecondary 1 7.21 -4.92 5.54 9
R103934 270.35 2.48 2 1 4 4 7.46 AmineSecondary 1 4.56 -7.25 5.21 10
R103969 299.30 -0.46 1 3 4 4 2.27 9.2 Amidino AmineSecondary 1 -4.66 -7.42 5.08 11
R112178 245.38 1.79 3 4 5 4 5.91 9.16 AmineTertiary AmineSecondary 1 11.29 -7.57 5.15 12
R128589 148.27 0.43 5 2 1 4 8.44 AmineSecondary 1 4.38 -4.70 4.33 13
R128813 171.26 1.53 2 1 0 4 11.07 AmineSecondary 1 -2.30 -5.64 5.10 14
R130125 316.18 1.50 1 0 3 4 1.49 9.88 pyridine AmineSecondary 1 -14.74 -7.65 5.53 15
R130168 373.27 3.01 1 1 2 4 1.71 7.9 pyridine AmineSecondary 1 -16.69 -7.20 6.20 16
R130478 372.44 3.75 1 2 3 4 9.88 AmineSecondary 1 -19.93 -3.20 5.82 17
R130486 429.53 4.92 1 3 2 4 7.9 AmineSecondary 1 -22.36 0.08 6.09 18
R130567 429.53 5.11 1 3 4 4 7.9 AmineSecondary 1 -21.45 -3.19 6.18 19
R130583 372.44 3.89 1 2 5 4 9.88 AmineSecondary 1 -19.02 -3.30 5.83 20
R130699 325.38 1.80 1 3 4 4 7.25 AmineSecondary 1 -1.65 -5.79 5.47 21
R131377 359.20 2.19 1 2 3 4 9.88 AmineSecondary 1 -11.11 -5.69 5.65 22
R131415 416.29 2.99 1 3 2 4 7.9 AmineSecondary 1 -13.06 -7.13 6.09 23
R131490 388.24 3.04 1 3 2 4 7.25 AmineSecondary 1 -7.87 -7.39 5.95 24
R131644 357.85 3.71 1 2 3 4 7.9 AmineSecondary 1 -12.66 -0.96 6.35 25
R131784 300.76 2.78 1 1 4 4 9.88 AmineSecondary 1 -10.31 -5.28 5.55 26
R131792 329.80 2.81 1 2 3 4 7.25 AmineSecondary 1 -7.47 -7.34 5.76 27
R131830 402.30 4.25 1 2 3 4 7.9 AmineSecondary 1 -16.21 -6.35 5.97 28
R131911 374.25 3.05 1 2 3 4 7.25 AmineSecondary 1 -11.02 -7.85 5.85 29
R131954 345.21 2.81 1 1 4 4 9.88 AmineSecondary 1 -14.26 -7.16 5.61 30
R158259 152.21 1.79 3 3 2 4 9.31 AmineSecondary 1 7.32 -5.34 4.28 31
R178837 130.25 2.66 1 0 3 4 10.19 AmineSecondary 1 2.81 -4.12 5.12 32
R178853 161.22 1.66 3 1 0 4 2.23 9.77 Imine AmineSecondary 1 1.93 -5.81 4.39 33
R195626 371.58 5.21 2 1 4 4 3.96 11.48 AmineTertiary AmineSecondary 1 54.99 -4.68 4.96 34
R204455 416.66 6.07 2 2 0 3 10.23 AmineSecondary 1 44.74 -5.28 6.12 35
R204536 414.64 6.22 2 2 0 3 10.23 AmineSecondary 1 55.68 4.39 6.33 36
R204552 416.66 6.07 2 2 0 3 10.23 AmineSecondary 1 44.74 -3.91 5.78 37
R207616 526.86 8.78 1 2 9 2 8.75 AmineSecondary 1 50.28 23.04 6.55 38
R224189 266.36 3.06 1 1 0 4 9.51 AmineSecondary 1 2.15 -6.02 5.84 39
R224324 204.29 1.82 1 1 0 4 9.2 AmineSecondary 1 1.47 -5.52 5.35 40
R226750 446.56 5.45 1 2 0 4 7.38 AmineSecondary 1 2.03 -3.52 6.69 41
R227595 446.56 5.45 1 2 0 4 7.38 AmineSecondary 1 2.03 -1.25 6.29 42
R239402 442.25 4.19 1 5 7 4 8.26 AmineSecondary 1 -11.00 -1.14 6.51 43
R240419 223.31 2.30 1 1 3 4 4.51 9.53 AnilineTertiary AmineSecondary 1 0.41 -6.34 5.07 44
R242365 321.46 2.22 1 2 10 4 -3.93 8.35 AnilineTertiary AmineSecondary 1 3.99 -9.05 5.50 45
R259233 215.23 2.82 1 2 3 4 1.55 7.5 Imine AmineSecondary 1 4.99 -6.00 6.51 46
R261572 173.23 -0.93 1 2 3 4 1.e-002 11.04 AmineTertiary AmineSecondary 1 10.11 -5.37 4.10 47
R261858 177.27 3.29 1 0 0 4 4.7 9.02 AnilineTertiary AmineSecondary 1 -3.99 -5.98 4.87 48
R264032 306.29 2.67 2 5 3 4 1.28 9.24 Imine AmineSecondary 1 -10.57 -4.34 5.32 49
R265454 208.30 -1.90 2 3 4 4 10.61 AmineSecondary 1 0.67 -3.28 4.86 50
R267716 181.21 -0.46 1 2 1 4 7.38 AmineSecondary 1 -9.46 -6.04 4.38 51
R267740 169.29 1.49 1 0 0 4 4.16 7.77 AmineTertiary AmineSecondary 1 13.14 -5.33 4.66 52
R267767 197.68 1.98 1 0 0 4 3.78 8.85 AnilineTertiary AmineSecondary 1 -8.12 -6.11 5.05 53
R267775 253.36 3.40 1 0 0 4 3.26 7.86 AmineTertiary AmineSecondary 1 9.43 -5.41 5.21 54
R267791 371.49 4.37 2 1 5 4 9.21 AmineSecondary 1 3.46 -8.96 6.47 55
R276502 186.27 -0.12 2 1 3 4 2.69 9.54 AmineTertiary AmineSecondary 1 12.89 -6.20 4.30 56
R277320 249.16 3.36 2 1 4 4 9.27 AmineSecondary 1 -6.71 -6.77 5.36 57
R278149 212.27 0.69 4 3 4 4 9.37 AmineSecondary 1 21.63 -3.93 4.74 58
R283274 259.30 1.60 2 1 4 4 1.06 7.12 AnilineSecondary AmineSecondary 1 -15.71 -8.01 5.63 59
R295485 311.20 5.03 2 1 2 4 9.74 AmineSecondary 1 -13.88 -7.49 5.88 60
R295612 359.26 6.53 1 0 1 3 8.15 AmineSecondary 1 -19.89 -8.43 6.44 61
R295620 438.61 8.14 2 2 1 2 8.94 AmineSecondary 1 -11.18 4.20 6.47 62
R295841 354.45 5.31 1 2 1 4 9.31 AmineSecondary 1 -16.54 -4.02 6.28 63
R295922 358.87 6.41 1 1 1 3 13.94 AmineSecondary 1 -22.16 -5.97 6.98 64
R296139 475.69 5.55 2 2 15 4 5.05 8.26 imidazole AmineSecondary 1 -0.09 8.96 5.11 65
R298956 197.22 -0.01 1 0 3 4 11.32 AmineSecondary 1 -4.59 -6.79 4.87 66
R306479 296.39 5.59 1 0 0 4 9.04 AmineSecondary 1 -5.29 -6.93 5.82 67
R306657 370.35 3.63 1 1 4 4 9.88 AmineSecondary 1 -36.44 -7.12 6.09 68
R306770 281.39 2.31 2 2 7 4 4.67 8.34 AnilineTertiary AmineSecondary 1 7.43 -7.54 5.17 69
R333441 273.33 4.37 1 1 2 4 7.69 AmineSecondary 1 -0.02 -6.86 4.76 70
R334448 139.18 0.89 2 7 0 4 1.71 9.93 Triazole AmineSecondary 1 -8.94 -5.23 4.57 71
R348783 273.31 3.57 2 2 3 4 11.66 AmineSecondary 1 -5.65 -4.24 6.38 72
R350060 354.25 3.50 3 2 5 4 1.49 7.94 Pyrrole AmineSecondary 1 -14.17 -7.08 5.82 73
R350133 443.15 3.85 3 2 5 4 0.71 7.94 Pyrrole AmineSecondary 1 -13.60 -7.14 5.75 74
R350176 503.25 6.39 2 1 5 2 0.71 8.72 Pyrrole AmineSecondary 1 -13.13 -6.87 6.00 75
R350230 481.24 6.14 2 1 4 3 0.71 9.41 Pyrrole AmineSecondary 1 -12.29 -5.86 6.44 76
R351067 263.38 3.14 1 1 3 4 4.51 9.57 AnilineTertiary AmineSecondary 1 2.95 -7.05 5.34 77
R355194 360.29 7.61 1 0 0 3 4.32 8.85 Imine AmineSecondary 1 -14.44 -8.19 6.92 78
R356751 243.28 3.66 2 1 2 4 11.66 AmineSecondary 1 -4.76 -7.76 5.84 79
R364363 345.48 6.08 1 2 7 3 9.09 AmineSecondary 1 -6.29 -9.17 5.75 80
R366595 265.35 0.33 1 2 6 4 -3.93 7.88 AnilineTertiary AmineSecondary 1 0.59 -7.55 5.25 81
R367192 351.44 6.19 1 2 3 3 8.69 AmineSecondary 1 -11.58 -9.36 5.96 82
R394599 293.36 3.62 2 3 4 4 1.67 8.84 Imine AmineSecondary 1 8.24 -8.72 5.48 83
R394696 322.36 3.26 1 4 4 4 1.67 9.23 Imine AmineSecondary 1 -14.50 -4.68 5.47 84
R394750 277.30 3.38 3 4 4 4 1.28 8.45 Imine AmineSecondary 1 7.80 -7.71 5.18 85
R394793 322.36 3.35 1 4 4 4 1.67 8.84 Imine AmineSecondary 1 -10.66 -8.97 5.58 86
R395900 186.31 2.55 2 1 2 4 11.22 AmineSecondary 1 7.46 -5.79 5.46 87
R396346 231.10 1.79 2 0 1 4 11.91 AmineSecondary 1 -13.99 -6.63 5.46 88
R397768 398.52 4.57 1 4 9 4 9.93 AmineSecondary 1 0.02 -2.50 5.93 89
R397822 238.73 2.18 1 1 2 4 7.5 AmineSecondary 1 -3.06 -3.60 5.40 90
R405841 236.29 2.02 1 0 2 4 9.88 AmineSecondary 1 -5.60 -6.76 5.35 91
R405884 305.18 3.47 1 0 3 4 9.88 AmineSecondary 1 -15.84 -7.89 6.05 92
R405892 280.30 1.66 1 2 3 4 9.88 AmineSecondary 1 -7.73 -5.10 5.33 93
R405914 293.38 2.87 1 1 1 4 7.9 AmineSecondary 1 -7.91 -7.55 5.90 94
R405922 362.27 4.62 1 1 2 4 7.9 AmineSecondary 1 -18.56 -6.17 6.72 95
R405930 337.39 2.52 1 3 2 4 7.9 AmineSecondary 1 -10.92 -5.60 5.75 96
R405949 299.41 2.65 1 1 2 4 7.9 AmineSecondary 1 -18.05 -8.15 5.62 97
R405965 296.34 1.97 1 2 5 4 9.88 AmineSecondary 1 -10.71 -5.11 5.18 98
R405981 270.74 2.88 1 0 3 4 9.88 AmineSecondary 1 -11.02 -7.31 5.84 99
R406007 281.29 1.95 1 2 3 4 9.88 AmineSecondary 1 -14.79 -7.24 5.58 100
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