Tertiary 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
R100633 283.39 3.40 1 1 1 4 0.42 8.71 Pyrrole AmineTertiary 1 3.23 -6.81 5.77 1
R100706 177.27 1.66 0 0 0 4 0.11 9.08 Imine AmineTertiary 1 7.97 -5.66 5.20 2
R100714 248.73 3.80 0 1 1 4 11.48 AmineTertiary 1 -8.74 -7.16 5.67 3
R100722 246.32 3.57 1 2 0 4 8.43 AmineTertiary 1 1.42 -3.95 5.27 4
R100749 250.74 4.04 1 1 1 4 13.93 AmineTertiary 1 -3.88 -7.26 5.69 5
R100765 234.31 2.39 2 2 2 4 10.55 AmineTertiary 1 19.08 -4.09 5.07 6
R100900 302.35 1.28 0 3 3 4 2.27 8.21 Amidino AmineTertiary 1 5.02 -7.19 5.55 7
R100951 326.46 4.02 0 1 3 4 -1.e-002 4.51 7.95 Pyrrole AnilineTertiary AmineTertiary 1 4.13 -7.32 5.50 8
R101052 297.38 3.25 0 0 2 4 0.42 8.2 Pyrrole AmineTertiary 1 -10.98 -8.51 4.98 9
R101079 304.79 3.16 2 6 5 4 7.8 AmineTertiary 1 -31.36 -8.05 6.28 10
R101087 237.75 6.16 0 0 0 3 9.12 AmineTertiary 1 -6.14 -6.59 5.72 11
R101095 233.33 5.89 0 1 0 4 9.12 AmineTertiary 1 -3.21 -4.01 5.07 12
R101109 209.70 5.50 0 0 0 4 9.06 AmineTertiary 1 -7.01 -6.51 5.25 13
R101117 312.38 4.19 0 3 3 4 9.36 AmineTertiary 1 -22.32 -8.46 6.05 14
R101133 258.34 0.50 4 8 5 4 8.59 AmineTertiary 1 -21.03 -7.01 5.48 15
R101141 272.36 0.47 4 8 5 4 8.59 AmineTertiary 1 -26.85 -7.27 5.72 16
R101168 318.43 3.18 1 3 5 4 9.47 AmineTertiary 1 19.57 -3.47 5.37 17
R101362 337.44 3.66 0 2 4 4 1.36 7.73 AnilineTertiary AmineTertiary 1 -0.36 -7.84 5.84 18
R101427 228.31 2.87 2 4 2 4 4.96 7.64 pyridine AmineTertiary 1 -7.50 -6.05 5.13 19
R101591 449.57 5.87 1 3 6 4 0.92 8.19 Pyrrole AmineTertiary 1 -15.23 -0.89 6.14 20
R101664 286.35 3.08 0 2 2 4 5.06 7.64 pyridine AmineTertiary 1 -7.89 -6.30 5.24 21
R101796 256.32 4.28 0 1 1 4 2.44 3.56 8.94 Pyrrole Imine AmineTertiary 1 5.94 -6.17 4.98 22
R101834 387.54 7.05 1 1 2 3 0.42 7.55 Pyrrole AmineTertiary 1 11.31 -4.94 6.00 23
R101974 281.33 2.99 0 2 0 4 2.76 8.71 AnilineTertiary AmineTertiary 1 1.00 -6.61 5.60 24
R102024 216.30 3.01 1 1 0 4 7.41 AmineTertiary 1 10.34 -5.46 5.24 25
R102369 218.31 3.51 1 1 2 4 9.33 AmineTertiary 1 10.37 -6.65 5.11 26
R102377 267.31 1.72 0 0 3 4 4.83 8.82 Triazole AmineTertiary 1 -17.78 -8.50 5.27 27
R102393 276.40 5.36 0 0 0 4 9.76 AmineTertiary 1 8.99 -7.63 5.74 28
R102431 244.35 3.38 1 1 1 4 8.74 AmineTertiary 1 4.04 -2.75 5.38 29
R102466 230.33 3.04 1 1 0 4 8.86 AmineTertiary 1 4.22 -2.60 5.23 30
R102687 214.29 2.71 0 0 3 4 2.03 8.2 Pyrrole AmineTertiary 1 -7.06 -6.93 4.69 31
R102717 289.39 4.59 0 2 7 4 2.03 8.67 Pyrrole AmineTertiary 1 -5.09 -7.47 5.52 32
R102768 258.34 3.32 0 2 3 4 11.48 AmineTertiary 1 -2.14 -7.71 5.45 33
R103594 241.27 1.89 0 2 0 4 2.76 8.2 AnilineTertiary AmineTertiary 1 -0.92 -6.26 4.80 34
R103721 359.87 6.42 0 0 0 3 0.33 12.91 Imine AmineTertiary 1 -11.66 -6.05 6.70 35
R103799 382.48 5.58 1 3 5 4 1.41 8.51 Pyrrole AmineTertiary 1 -13.79 -7.82 6.11 36
R103829 230.33 2.94 1 1 1 4 7.06 AmineTertiary 1 5.95 -5.18 5.22 37
R103942 308.40 2.84 0 1 3 4 6.8 7.98 pyridine AmineTertiary 1 -4.71 -7.64 5.58 38
R103950 232.34 2.70 1 1 1 4 8.51 AmineTertiary 1 -0.50 -2.67 5.25 39
R112313 372.48 5.29 1 1 1 4 7.04 AmineTertiary 1 -3.14 -6.47 6.55 40
R112321 403.34 5.13 1 1 2 4 8.1 AmineTertiary 1 -18.62 -7.81 6.33 41
R112348 401.48 5.50 0 2 1 4 7.04 AmineTertiary 1 -23.17 -0.72 6.02 42
R112496 244.31 2.68 0 2 2 4 11.48 AmineTertiary 1 -3.07 -5.57 5.20 43
R112968 387.47 3.54 1 4 5 4 2.44 7.96 Imine AmineTertiary 1 -1.57 0.38 5.54 44
R112984 460.29 6.10 1 2 2 2 4.61 7.92 Imine AmineTertiary 1 -17.89 0.23 5.54 45
R112992 393.43 4.84 1 3 5 4 4.61 7.13 Imine AmineTertiary 1 -4.30 -6.40 5.52 46
R113034 411.42 5.36 1 3 5 4 4.61 7.22 Imine AmineTertiary 1 -7.64 0.56 4.91 47
R113042 375.89 6.19 1 2 2 3 4.32 12.92 Imine AmineTertiary 1 -8.03 -4.01 6.10 48
R113182 385.48 5.06 0 2 3 4 -5.32 7.26 Imine AmineTertiary 1 -8.25 -4.12 6.09 49
R113204 375.87 5.11 0 1 1 4 -1.6 8.72 Imine AmineTertiary 1 -10.04 -4.23 6.42 50
R113212 371.45 3.98 0 2 2 4 -2.74 7.58 Imine AmineTertiary 1 -4.47 -2.59 5.93 51
R113239 375.87 4.98 0 1 0 4 3.52 12.08 Imine AmineTertiary 1 -9.97 -3.33 6.47 52
R113247 417.61 6.83 0 1 0 3 -1.53 8.29 Imine AmineTertiary 1 -1.51 15.74 5.87 53
R113255 331.47 5.63 0 0 1 4 -4.06 8.52 Imine AmineTertiary 1 -0.33 -6.26 6.44 54
R113271 393.86 5.14 0 1 0 4 4.63 8.63 Imine AmineTertiary 1 -9.97 -4.69 6.38 55
R113298 381.92 5.64 0 1 1 4 5.33 9.33 Imine AmineTertiary 1 -4.01 -4.58 6.44 56
R113301 424.74 5.92 0 0 0 4 3.07 11.87 Imine AmineTertiary 1 -7.30 -5.52 6.86 57
R113328 420.32 5.40 0 1 2 4 -3.19 7.37 Imine AmineTertiary 1 -8.48 -6.42 6.59 58
R137286 413.49 1.28 1 3 2 4 5.05 7.24 imidazole AmineTertiary 1 9.75 -3.01 5.01 59
R137316 474.62 1.21 1 3 4 4 -3.e-002 3.63 7.24 AmineTertiary Amidino AmineTertiary 1 7.55 -6.49 6.05 60
R137685 363.43 -0.22 1 3 3 4 5.05 7.24 imidazole AmineTertiary 1 14.65 -3.77 4.89 61
R137960 417.46 0.19 1 3 2 4 5.05 7.24 imidazole AmineTertiary 1 8.83 -4.82 5.21 62
R138703 446.57 0.11 1 3 3 4 -3.e-002 3.63 7.24 AmineTertiary Amidino AmineTertiary 1 6.18 -6.35 5.67 63
R139270 416.54 -0.08 0 2 2 4 -0.56 3.63 7.64 AmineTertiary Amidino AmineTertiary 1 3.12 -6.91 5.75 64
R140953 502.63 -0.51 1 6 6 3 -3.e-002 3.63 7.24 AmineTertiary Amidino AmineTertiary 1 12.83 -1.06 5.95 65
R141526 522.66 1.73 1 3 3 3 -3.e-002 3.63 7.24 AmineTertiary Amidino AmineTertiary 1 3.69 3.66 5.28 66
R141542 500.63 7.26 0 1 6 3 5.94 8.65 Benzimidazole AmineTertiary 1 -22.03 -3.27 5.37 67
R141550 484.61 7.78 0 0 1 3 5.65 7.57 Benzimidazole AmineTertiary 1 -17.69 1.42 5.75 68
R141879 558.78 10.93 0 0 9 2 5.94 8.2 Benzimidazole AmineTertiary 1 -11.38 75.29 6.35 69
R142344 502.63 7.35 0 1 4 2 5.94 7.97 Benzimidazole AmineTertiary 1 -16.78 11.42 6.09 70
R143235 520.73 9.10 0 0 9 2 5.94 7.8 Benzimidazole AmineTertiary 1 -11.47 3.49 6.29 71
R143308 490.62 -1.06 1 4 6 4 -3.e-002 3.63 7.24 AmineTertiary Amidino AmineTertiary 1 7.52 -3.64 5.30 72
R143790 424.56 5.86 0 0 4 4 5.65 7.77 Benzimidazole AmineTertiary 1 -14.72 -3.77 5.77 73
R143820 482.64 7.66 0 1 6 3 5.94 7.92 Benzimidazole AmineTertiary 1 -21.90 9.53 5.95 74
R143995 475.01 6.93 0 1 5 3 5.65 7.66 Benzimidazole AmineTertiary 1 -22.14 -4.29 5.80 75
R144126 525.04 7.82 0 0 2 2 5.94 7.32 Benzimidazole AmineTertiary 1 -24.01 11.15 6.71 76
R144290 558.74 8.23 0 1 7 2 5.94 7.91 Benzimidazole AmineTertiary 1 -1.83 24.74 6.63 77
R144428 428.52 6.12 0 0 3 3 5.65 7.32 Benzimidazole AmineTertiary 1 -22.55 -2.06 5.89 78
R144509 441.59 6.56 0 0 4 3 -2.31 5.65 7.92 Pyrrole Benzimidazole AmineTertiary 1 -18.19 -3.56 6.40 79
R145459 452.61 6.93 0 0 5 3 5.94 7.77 Benzimidazole AmineTertiary 1 -16.85 -2.41 5.02 80
R145467 475.01 7.18 0 1 5 3 5.65 7.92 Benzimidazole AmineTertiary 1 -21.17 -1.97 6.49 81
R145564 446.95 5.96 0 1 3 4 5.94 7.66 Benzimidazole AmineTertiary 1 -26.59 1.11 5.55 82
R145629 498.64 6.02 2 1 3 2 5.94 7.8 Benzimidazole AmineTertiary 1 -16.18 5.06 5.63 83
R145998 555.06 7.84 0 1 4 2 5.94 7.68 Benzimidazole AmineTertiary 1 -27.55 20.42 6.54 84
R146137 469.64 7.76 0 0 5 3 -2.31 5.94 7.92 Pyrrole Benzimidazole AmineTertiary 1 -19.76 0.94 6.19 85
R146145 456.53 6.04 0 1 3 3 5.65 8.65 Benzimidazole AmineTertiary 1 -24.67 -6.57 6.15 86
R146315 406.50 3.85 0 2 6 4 5.94 8.17 Benzimidazole AmineTertiary 1 -19.53 -4.31 5.51 87
R146323 464.62 5.88 2 1 2 4 5.94 8.46 Benzimidazole AmineTertiary 1 -13.28 1.65 5.72 88
R146358 362.45 4.19 1 1 2 4 5.65 7.77 Benzimidazole AmineTertiary 1 -16.11 -6.47 5.40 89
R146714 528.71 8.98 0 0 4 2 5.94 7.57 Benzimidazole AmineTertiary 1 -15.74 44.19 6.56 90
R147109 458.55 6.24 0 1 5 3 5.65 7.68 Benzimidazole AmineTertiary 1 -21.89 2.44 5.73 91
R147338 452.57 6.59 0 1 3 3 5.65 7.92 Benzimidazole AmineTertiary 1 -23.50 -4.91 5.77 92
R147656 484.61 7.86 0 0 3 3 5.65 9 Benzimidazole AmineTertiary 1 -23.05 9.32 6.21 93
R147869 528.67 7.39 0 1 4 2 5.65 7.91 Benzimidazole AmineTertiary 1 -3.37 6.50 6.03 94
R147966 439.58 6.71 0 0 2 3 -2.31 5.65 7.92 Pyrrole Benzimidazole AmineTertiary 1 -20.26 -6.33 5.60 95
R148067 438.59 6.81 0 0 4 3 5.65 8.63 Benzimidazole AmineTertiary 1 -23.25 0.66 6.03 96
R148504 336.41 3.86 1 1 2 4 5.94 7.77 Benzimidazole AmineTertiary 1 -18.25 -5.40 5.43 97
R148644 458.55 6.22 0 1 5 3 5.65 8.65 Benzimidazole AmineTertiary 1 -22.61 5.91 5.74 98
R148806 486.63 7.92 0 0 3 3 5.65 7.57 Benzimidazole AmineTertiary 1 -15.03 34.22 6.14 99
R149004 410.53 5.81 0 0 3 4 5.65 7.15 Benzimidazole AmineTertiary 1 -17.05 -5.22 5.69 100
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