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
L118265 194.26 -1.91 5 0 6 4 -0.18 8.29 pyrazole AminePrimary 1 -17.88 -8.03 4.44 1
L123749 271.34 3.34 3 1 0 4 4.51 6.87 8.76 AnilineTertiary AmineSecondary AminePrimary 1 -2.16 -7.83 5.70 2
L131938 182.24 2.88 2 0 0 4 9.36 AminePrimary 1 -6.85 -6.32 5.17 3
L132659 321.31 0.13 2 6 7 4 8.29 AminePrimary 1 -13.46 -8.86 4.74 4
L132713 290.30 2.32 2 2 3 4 8.29 AminePrimary 1 -19.97 -8.55 5.39 5
L136468 279.33 -0.41 2 3 4 4 8.45 AminePrimary 1 -5.66 -6.93 5.11 6
L136662 292.38 -0.18 2 2 2 4 4.32 8.45 AnilineTertiary AminePrimary 1 -10.55 -8.09 5.24 7
L145106 243.28 2.02 3 1 0 4 4.51 6.82 8.76 AnilineTertiary AmineSecondary AminePrimary 1 -4.17 -6.89 .39 8
L163090 198.31 2.31 2 1 3 4 8.29 AminePrimary 1 -4.85 -6.11 4.22 9
L163708 168.26 2.36 2 1 0 4 8.82 AminePrimary 1 6.48 -6.04 4.94 10
L169234 180.18 -3.48 6 5 0 3 8.49 AminePrimary 1 17.54 -5.60 4.62 11
L173347 511.25 3.05 3 1 8 3 7.06 AminePrimary 1 3.43 -5.86 5.12 12
L185779 370.38 1.26 3 5 5 4 8.29 AminePrimary 1 -7.39 -2.41 5.10 13
L185787 340.35 1.12 3 4 4 4 8.29 AminePrimary 1 -5.94 -2.25 5.16 14
L185795 370.38 1.29 3 5 3 4 8.29 AminePrimary 1 -9.96 -3.13 5.13 15
L185809 280.30 1.96 3 2 1 4 8.29 AminePrimary 1 -7.21 -7.15 5.37 16
L185817 286.33 1.44 3 2 2 4 8.29 AminePrimary 1 -17.35 -8.12 5.20 17
L185825 340.35 1.94 3 4 4 4 8.29 AminePrimary 1 -13.02 -3.00 5.22 18
L185833 368.41 1.96 3 4 6 4 8.29 AminePrimary 1 -7.26 -3.37 5.60 19
L185841 461.49 1.43 2 5 5 4 6.26 8.29 pyridine AminePrimary 1 -10.67 5.11 5.15 20
L185868 460.50 2.85 2 5 4 4 8.29 AminePrimary 1 -10.64 9.18 5.35 21
L185876 368.41 2.24 3 4 6 4 8.29 AminePrimary 1 -2.62 -2.21 5.51 22
L185884 361.37 0.79 2 3 4 4 6.26 8.29 pyridine AminePrimary 1 -16.09 -9.34 5.49 23
L185892 404.23 3.31 2 4 4 4 8.29 AminePrimary 1 -7.93 -7.00 5.60 24
L185906 387.41 1.63 3 3 3 4 6.26 8.29 pyridine AminePrimary 1 -3.04 -5.13 5.72 25
L185922 371.41 2.63 2 2 3 4 6.26 8.29 pyridine AminePrimary 1 -8.82 -7.23 5.76 26
L185930 415.42 2.35 2 4 4 4 6.26 8.29 pyridine AminePrimary 1 -11.22 -5.72 5.45 27
L185949 494.32 2.76 2 4 4 4 6.26 8.29 pyridine AminePrimary 1 -13.84 -4.76 5.53 28
L185957 405.86 3.10 2 2 3 4 6.26 8.29 pyridine AminePrimary 1 -16.58 -5.04 5.85 29
L185965 431.46 1.73 2 4 6 4 6.26 8.29 pyridine AminePrimary 1 -6.48 -5.25 5.52 30
L185973 372.40 0.48 2 2 4 4 4.03 6.26 8.29 pyridine pyridine AminePrimary 1 -6.77 -8.21 5.58 31
L185981 440.30 3.75 2 2 4 4 6.26 8.29 pyridine AminePrimary 1 -19.65 -6.68 6.12 32
L186007 450.31 2.80 2 2 3 4 6.26 8.29 pyridine AminePrimary 1 -16.35 -5.51 5.44 33
L186015 459.52 2.94 2 4 8 4 6.26 8.29 pyridine AminePrimary 1 -8.85 2.66 5.50 34
L186023 431.46 2.02 2 4 6 4 6.26 8.29 pyridine AminePrimary 1 -13.55 -1.99 5.62 35
L186031 431.46 2.10 2 4 6 4 6.26 8.29 pyridine AminePrimary 1 -10.23 -3.10 5.45 36
L186058 324.31 0.62 3 4 2 4 8.29 AminePrimary 1 -10.04 -6.53 5.40 37
L186066 298.29 1.72 3 2 1 4 8.29 AminePrimary 1 -14.13 -6.83 5.33 38
L186074 449.32 4.54 2 2 2 4 8.29 AminePrimary 1 -15.45 -6.02 5.67 39
L186082 430.48 3.07 2 4 5 4 8.29 AminePrimary 1 -6.37 -5.68 5.86 40
L186090 388.41 3.11 2 2 3 4 8.29 AminePrimary 1 -14.04 -8.51 6.11 41
L186104 370.42 3.96 2 2 2 4 8.29 AminePrimary 1 -8.85 -7.08 5.96 42
L186112 430.48 3.60 2 4 5 4 8.29 AminePrimary 1 -13.50 -1.33 5.69 43
L186120 458.53 4.91 2 4 7 4 8.29 AminePrimary 1 -3.25 3.96 5.83 44
L186139 430.48 2.76 2 4 5 4 8.29 AminePrimary 1 -11.53 -4.16 5.72 45
L186147 458.53 4.65 2 4 7 4 8.29 AminePrimary 1 -7.95 -1.41 5.95 46
L186155 404.87 4.96 2 2 3 4 8.29 AminePrimary 1 -14.04 -7.44 6.13 47
L186163 400.45 4.14 2 3 4 4 8.29 AminePrimary 1 -10.72 -5.55 5.99 48
L186171 414.48 3.83 2 3 3 4 8.29 AminePrimary 1 -6.38 -2.33 5.77 49
L186198 474.53 3.25 2 5 5 4 8.29 AminePrimary 1 -4.63 3.44 5.38 50
L186201 418.90 5.46 2 2 4 4 8.29 AminePrimary 1 -8.84 -8.80 6.33 51
L186228 444.50 3.94 2 4 6 4 8.29 AminePrimary 1 -7.79 -1.29 5.73 52
L186236 402.44 3.59 2 2 4 4 8.29 AminePrimary 1 -8.47 -7.04 5.99 53
L186244 444.50 3.63 2 4 6 4 8.29 AminePrimary 1 -0.66 -0.49 5.78 54
L186252 453.34 6.26 2 2 3 3 8.29 AminePrimary 1 -11.35 -7.91 6.49 55
L186260 453.34 6.21 2 2 4 3 8.29 AminePrimary 1 -12.97 -4.62 5.91 56
L186279 390.48 4.20 2 2 4 4 8.29 AminePrimary 1 -13.08 -6.13 5.88 57
L186287 483.54 1.74 2 6 5 4 6.36 8.29 AmineTertiary AminePrimary 1 5.82 0.23 4.95 58
L186295 453.51 2.33 2 5 6 4 6.36 8.29 AmineTertiary AminePrimary 1 5.67 -1.56 5.10 59
L186309 444.50 3.50 2 4 6 4 8.29 AminePrimary 1 -8.90 -0.43 5.50 60
L186317 450.53 3.35 2 4 7 4 8.29 AminePrimary 1 -19.15 -2.27 5.36 61
L186325 532.61 3.99 2 6 11 3 8.29 AminePrimary 1 -7.30 24.49 5.59 62
L186333 534.58 2.84 2 7 8 3 8.29 AminePrimary 1 -9.31 19.08 5.01 63
L186341 474.53 3.38 2 5 8 4 8.29 AminePrimary 1 -8.91 0.63 4.88 64
L186368 523.40 4.10 2 4 6 3 8.29 AminePrimary 1 -15.72 -0.16 6.02 65
L186376 478.95 4.14 2 4 7 4 8.29 AminePrimary 1 -14.20 2.75 5.64 66
L186384 407.87 2.52 2 5 10 4 8.29 AminePrimary 1 -3.65 0.30 5.55 67
L186392 349.79 2.20 2 4 5 4 8.29 AminePrimary 1 -8.01 -4.09 5.36 68
L186406 363.77 1.51 2 5 6 4 8.29 AminePrimary 1 -7.10 -7.35 5.44 69
L186414 337.75 2.18 2 3 6 4 8.29 AminePrimary 1 -9.82 -8.21 5.43 70
L186422 388.65 3.16 2 3 5 4 8.29 AminePrimary 1 -12.89 -6.70 5.73 71
L186430 325.79 2.66 2 3 6 4 8.29 AminePrimary 1 -14.84 -8.79 5.44 72
L186449 398.66 2.77 2 3 6 4 8.29 AminePrimary 1 -10.41 -8.20 5.36 73
L186457 350.18 2.62 2 3 2 4 8.29 AminePrimary 1 -8.75 -5.35 5.64 74
L186465 295.31 2.13 2 3 2 4 8.29 AminePrimary 1 0.91 -7.76 5.50 75
L186473 385.44 2.92 2 2 4 4 6.26 8.29 pyridine AminePrimary 1 -4.06 -7.40 5.80 76
L186481 371.36 1.26 2 6 3 4 8.29 AminePrimary 1 -5.80 -3.53 4.97 77
L186503 369.39 2.53 2 5 6 4 8.29 AminePrimary 1 0.67 -2.74 5.67 78
L186511 421.85 3.21 2 4 5 4 8.29 AminePrimary 1 -16.27 -7.91 6.10 79
L186538 465.91 4.42 2 5 7 4 8.29 AminePrimary 1 -17.53 -3.70 6.38 80
L186546 451.88 4.13 2 5 5 4 8.29 AminePrimary 1 -22.59 -2.32 5.94 81
L186554 445.49 3.89 2 5 6 4 8.29 AminePrimary 1 -18.63 4.26 5.73 82
L186562 371.41 2.27 3 4 7 4 4.68 8.29 pyrazole AminePrimary 1 -16.46 -1.62 5.05 83
L186570 357.38 1.60 3 4 6 4 3.99 8.29 pyrazole AminePrimary 1 -16.29 -2.34 4.83 84
L186589 333.77 3.29 3 1 4 4 2.56 8.29 pyrazole AminePrimary 1 -23.63 -8.42 5.46 85
L186597 327.36 1.52 3 3 5 4 3.55 8.29 pyrazole AminePrimary 1 -17.82 -2.95 5.06 86
L186600 297.33 1.90 3 2 4 4 3.8 8.29 pyrazole AminePrimary 1 -17.14 -7.65 5.12 87
L186619 301.75 2.46 3 1 3 4 3.8 8.29 pyrazole AminePrimary 1 -19.48 -8.31 5.44 88
L186627 311.36 2.81 3 2 5 4 3.8 8.29 pyrazole AminePrimary 1 -15.45 -7.71 5.44 89
L186635 416.28 4.84 3 2 5 4 3.92 8.29 pyrazole AminePrimary 1 -45.88 -6.52 6.53 90
L186643 360.23 3.26 3 1 4 4 4.49 8.29 pyrazole AminePrimary 1 -20.59 -7.84 5.13 91
L186651 357.38 1.64 3 4 4 4 5 8.29 pyrazole AminePrimary 1 -15.55 -2.45 4.83 92
L186678 336.20 3.55 3 1 3 4 3.48 8.29 pyrazole AminePrimary 1 -23.22 -7.79 5.39 93
L186686 281.33 2.23 3 1 3 4 4.49 8.29 pyrazole AminePrimary 1 -13.37 -7.50 5.33 94
L186694 346.20 2.76 3 1 2 4 2.66 8.29 pyrazole AminePrimary 1 -19.47 -6.86 5.12 95
L186708 313.40 2.62 3 1 2 4 2.66 8.29 pyrazole AminePrimary 1 -16.78 -3.48 5.23 96
L186716 371.41 2.23 3 4 7 4 4.68 8.29 pyrazole AminePrimary 1 -20.22 -2.10 4.87 97
L186724 327.36 1.66 3 3 5 4 4.23 8.29 pyrazole AminePrimary 1 -14.84 -2.80 5.04 98
L186732 297.33 1.67 3 2 2 4 3.55 8.29 pyrazole AminePrimary 1 -16.78 -2.87 5.08 99
L186740 355.41 2.66 3 3 4 4 4.07 8.29 pyrazole AminePrimary 1 -21.07 0.12 5.16 100
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