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
L100935 387.52 6.73 2 1 2 3 4.42 7.11 Imine AmineSecondary 1 5.90 -5.04 6.28 1
L112607 372.89 7.24 1 1 2 3 8.85 AmineSecondary 1 -18.86 -4.58 6.77 2
L112720 355.41 0.97 1 2 1 4 5.05 8.26 imidazole AmineSecondary 1 10.83 -8.11 5.17 3
L117404 276.31 0.77 4 3 6 4 5 9.52 AnilineSecondary AmineSecondary 1 -8.27 -5.14 5.11 4
L118133 162.21 0.54 1 0 2 4 9.74 AmineSecondary 1 -4.76 -5.86 4.51 5
L118141 134.16 -0.28 1 0 2 4 9.68 AmineSecondary 1 -3.31 -5.62 4.24 6
L118273 282.38 2.88 2 2 2 4 9.74 AmineSecondary 1 -12.87 -7.52 5.67 7
L118745 302.39 1.09 3 6 7 4 8.42 AmineSecondary 1 1.69 -8.34 5.36 8
L118796 242.29 -2.79 4 7 7 4 8.91 AmineSecondary 1 6.49 -6.96 4.21 9
L118818 256.32 -2.72 4 7 8 4 9.04 AmineSecondary 1 6.20 -7.22 4.40 10
L118826 270.35 -2.79 4 7 9 4 9.41 AmineSecondary 1 7.21 -7.33 4.66 11
L120405 294.35 4.13 2 3 5 4 -0.67 4.61 9.42 AnilineSecondary Imine AmineSecondary 1 -15.99 -6.89 5.09 12
L120413 250.34 3.40 2 1 5 4 1.44 4.61 9.42 AnilineSecondary Imine AmineSecondary 1 -10.10 -7.44 4.98 13
L120499 326.41 6.34 1 0 2 3 7.1 AmineSecondary 1 -26.63 -8.75 6.30 14
L120979 297.40 0.63 5 0 9 4 10.08 AmineSecondary 1 -3.57 -7.99 5.17 15
L120987 386.49 0.91 2 1 7 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -26.22 -7.63 5.93 16
L120995 406.91 1.56 2 1 6 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -16.78 -6.76 5.98 17
L121002 414.55 1.63 2 1 6 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -29.12 -2.63 6.24 18
L121010 392.89 1.41 2 1 6 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -30.21 -8.78 5.96 19
L121029 372.47 0.81 2 1 6 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -28.62 -8.21 5.85 20
L121355 203.30 6.02 1 0 0 3 9.74 AmineSecondary 1 -8.46 -6.16 5.43 21
L121398 205.28 5.53 1 1 0 4 9.57 AmineSecondary 1 -5.45 -5.95 5.01 22
L121436 360.40 6.39 1 1 3 3 8.15 AmineSecondary 1 -22.35 -5.88 5.98 23
L121444 425.27 6.27 1 1 4 3 8.94 AmineSecondary 1 -16.33 -2.09 5.97 24
L121452 421.31 6.65 1 1 3 3 8.15 AmineSecondary 1 -21.78 -3.67 6.30 25
L121967 400.52 1.86 2 1 6 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -23.48 -4.31 5.91 26
L122068 384.48 1.59 2 1 5 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -9.05 -8.62 5.97 27
L122130 380.82 6.11 1 1 2 3 14.03 AmineSecondary 1 -23.11 -3.45 6.05 28
L122580 388.47 0.73 2 2 6 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -26.17 -5.79 5.37 29
L122602 416.48 0.17 2 3 7 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -28.30 -8.35 5.68 30
L122653 339.44 0.98 2 1 4 4 6.35 9.14 AmineTertiary AmineSecondary 1 5.95 -8.04 4.86 31
L123102 218.36 2.18 2 0 3 4 9.74 AmineSecondary 1 -4.22 -6.24 4.67 32
L123226 271.34 4.71 3 3 1 4 10.82 AmineSecondary 1 -8.34 -6.87 6.05 33
L123501 203.30 6.06 1 0 0 3 9.74 AmineSecondary 1 -8.46 -5.99 5.35 34
L123536 268.17 6.44 1 0 0 3 9.74 AmineSecondary 1 -8.93 -6.43 5.89 35
L124516 437.34 1.00 2 1 6 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -29.97 -8.62 5.71 36
L124567 349.83 6.03 1 1 3 3 2.14 7.73 Imine AmineSecondary 1 -11.00 -4.21 6.07 37
L124575 385.51 2.75 2 0 5 4 3.79 9.14 AnilineTertiary AmineSecondary 1 2.72 -9.06 5.79 38
L126055 358.44 -0.67 2 1 6 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -25.13 -7.51 5.89 39
L126179 310.39 5.49 1 1 1 4 8.15 AmineSecondary 1 -16.86 -2.92 5.86 40
L126470 340.42 4.99 1 2 1 4 9.4 AmineSecondary 1 -17.33 -2.05 5.66 41
L126934 376.43 1.12 2 1 6 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -30.21 -8.31 5.56 42
L126942 451.36 1.24 2 1 6 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -16.55 -6.56 6.12 43
L126950 386.49 1.01 2 1 6 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -15.20 -7.80 6.02 44
L126969 406.46 1.03 2 2 8 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -22.68 -1.70 5.48 45
L126977 403.44 0.72 2 3 7 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -38.37 -5.11 5.52 46
L126985 364.47 1.28 2 1 7 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -25.68 -8.25 5.76 47
L126993 427.33 2.40 2 1 7 4 4.8 5.14 10.61 Triazole Imine AmineSecondary 1 -29.46 -8.01 6.36 48
L127043 351.40 3.87 2 2 1 4 4.84 9.4 AnilineSecondary AmineSecondary 1 -24.18 -5.19 5.91 49
L128201 275.41 1.87 2 1 9 4 9.5 AmineSecondary 1 6.28 -3.17 5.09 50
L128228 408.59 5.72 2 4 15 4 9.4 AmineSecondary 1 23.14 -4.39 5.94 51
L128538 364.54 4.75 2 3 13 4 8.36 AmineSecondary 1 6.98 -6.77 5.75 52
L129070 324.44 3.10 2 4 9 4 9.17 AmineSecondary 1 16.11 -1.63 5.42 53
L129194 352.49 4.15 2 4 11 4 9.17 AmineSecondary 1 19.00 -1.41 5.41 54
L129356 296.49 7.87 4 6 22 2 9.8 AmineSecondary 1 7.67 -7.50 5.06 55
L129860 308.44 2.86 2 3 9 4 8.36 AmineSecondary 1 5.64 -6.75 5.54 56
L129909 350.56 6.16 2 2 13 3 8.88 AmineSecondary 1 12.47 -7.45 5.50 57
L129933 352.49 4.15 2 4 11 4 9.4 AmineSecondary 1 18.38 -5.35 5.60 58
L129941 280.38 1.92 2 3 7 4 8.36 AmineSecondary 1 1.25 -3.86 5.39 59
L129968 294.45 4.31 2 2 9 4 8.88 AmineSecondary 1 7.42 -6.57 5.74 60
L129984 266.40 3.53 2 2 7 4 8.88 AmineSecondary 1 4.88 -6.79 5.43 61
L130001 312.49 4.49 3 6 12 4 9.2 AmineSecondary 1 -6.82 -7.32 5.21 62
L132586 271.25 1.56 1 3 3 4 9.88 AmineSecondary 1 -10.87 -8.24 5.40 63
L133248 334.41 3.44 1 1 4 4 9.88 AmineSecondary 1 -30.90 -7.68 5.88 64
L133744 352.15 2.62 1 1 3 4 9.88 AmineSecondary 1 -16.32 -7.68 5.50 65
L133752 240.28 2.10 1 1 3 4 9.88 AmineSecondary 1 -10.52 -7.46 5.46 66
L133760 305.15 2.29 1 1 3 4 9.88 AmineSecondary 1 -16.26 -7.66 5.51 67
L133949 265.33 2.26 1 1 1 4 7.25 AmineSecondary 1 -2.73 -7.52 5.49 68
L133957 322.28 3.13 1 0 3 4 9.88 AmineSecondary 1 -17.57 -6.59 5.43 69
L134139 437.27 3.73 1 1 2 4 7.9 AmineSecondary 1 -13.94 -6.83 6.05 70
L134147 380.18 3.30 1 0 3 4 9.88 AmineSecondary 1 -11.88 -7.21 5.56 71
L134430 337.44 3.39 1 2 3 4 7.9 AmineSecondary 1 -8.23 -2.55 6.04 72
L134449 280.34 2.23 1 1 4 4 9.88 AmineSecondary 1 -5.88 -5.28 5.41 73
L134538 282.32 1.72 2 2 4 4 9.88 AmineSecondary 1 -6.63 -5.60 5.28 74
L135062 375.24 2.44 1 2 5 4 9.88 AmineSecondary 1 -10.81 -5.89 5.59 75
L135275 375.24 2.36 1 2 5 4 9.88 AmineSecondary 1 -8.48 -0.33 5.38 76
L135364 218.27 2.69 2 1 2 4 9.68 AmineSecondary 1 -14.62 -7.09 5.09 77
L136077 194.21 1.44 2 2 3 4 9.68 AmineSecondary 1 -17.81 -6.94 5.36 78
L136239 249.25 1.94 2 3 2 4 9.68 AmineSecondary 1 -21.16 -4.71 5.18 79
L136255 234.27 2.31 2 2 4 4 9.68 AmineSecondary 1 -10.12 -5.53 5.15 80
L136263 264.30 1.97 2 3 5 4 9.68 AmineSecondary 1 -10.61 -4.70 5.07 81
L136522 318.80 6.20 1 1 2 3 13.94 AmineSecondary 1 -19.62 -8.03 6.51 82
L141828 321.34 7.07 1 0 1 3 2.44 7.73 Imine AmineSecondary 1 -15.11 -4.05 5.91 83
L141852 339.33 6.98 1 0 1 3 2.44 8.52 Imine AmineSecondary 1 -20.71 -4.12 5.84 84
L142107 380.33 7.78 3 3 6 2 1.49 9.55 Pyrrole AmineSecondary 1 -13.34 -6.97 6.44 85
L143073 304.31 5.32 2 1 5 4 0.34 4.61 9.42 AnilineSecondary Imine AmineSecondary 1 -27.93 -4.28 5.11 86
L144770 373.43 3.17 1 2 1 4 3.77 4.63 7.22 AnilineTertiary Imine AmineSecondary 1 3.07 -2.10 5.46 87
L144797 354.40 5.34 1 3 2 4 9.4 AmineSecondary 1 -20.50 -5.70 5.98 88
L144878 354.40 3.97 2 3 2 4 9.4 AmineSecondary 1 -9.89 -6.73 5.94 89
L145017 250.34 4.14 2 1 4 4 1.78 4.61 9.42 AnilineSecondary Imine AmineSecondary 1 -17.82 -7.87 5.24 90
L145041 266.34 4.34 2 2 4 4 0.73 4.61 9.42 AnilineSecondary Imine AmineSecondary 1 -15.40 -4.66 4.82 91
L145238 237.32 5.71 1 0 2 4 8.07 AmineSecondary 1 -1.87 -7.43 5.45 92
L146722 328.37 5.95 1 3 3 4 2.44 8.11 Imine AmineSecondary 1 -16.49 -3.84 5.91 93
L157244 338.74 2.62 2 3 5 4 -1.19 7.29 AnilineSecondary AmineSecondary 1 -21.50 -1.74 5.81 94
L157791 205.32 1.89 1 0 1 4 5.25 8.64 AmineTertiary AmineSecondary 1 7.59 -6.17 5.04 95
L160032 202.28 3.05 3 0 2 4 -1.95 -1.95 8.79 Pyrrole Pyrrole AmineSecondary 1 -3.48 -6.95 4.79 96
L163236 289.14 3.32 1 0 0 4 4.35 8.26 AnilineTertiary AmineSecondary 1 -8.33 -5.89 5.03 97
L165409 136.13 -1.41 1 1 2 4 9.17 AmineSecondary 1 -3.52 -5.40 4.29 98
L165956 207.21 -2.36 2 2 2 4 5.45 8.56 AmineSecondary AmineSecondary 1 -3.67 -6.10 4.33 99
L166022 149.17 -1.22 2 0 2 4 6.72 10.38 AmineSecondary AmineSecondary 1 -1.80 -5.94 4.48 100
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