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
L100757 186.21 0.10 0 1 3 4 2.87 8.2 pyrimidine AmineTertiary 1 -9.03 -6.13 3.76 1
L113115 335.38 -0.17 2 3 3 4 4.6 8.04 imidazole AmineTertiary 1 17.19 -7.63 5.02 2
L113131 323.37 -1.37 1 3 2 4 3.63 4.6 7.24 AmineTertiary imidazole AmineTertiary 1 18.66 -4.56 4.54 3
L113158 355.41 1.53 0 2 1 4 4.35 4.6 7.58 AnilineTertiary imidazole AmineTertiary 1 13.09 -7.52 5.46 4
L113166 417.91 2.11 0 2 2 4 2.42 4.6 7.64 AmineTertiary imidazole AmineTertiary 1 15.11 -8.26 5.71 5
L113174 383.47 1.15 0 2 2 4 2.42 4.6 7.64 AmineTertiary imidazole AmineTertiary 1 22.14 -7.87 5.13 6
L113182 351.42 -0.69 0 3 4 4 2.42 5.05 7.64 AmineTertiary imidazole AmineTertiary 1 22.85 -7.24 4.47 7
L113190 396.51 3.49 0 2 4 4 5.05 8.04 imidazole AmineTertiary 1 17.35 -7.52 5.69 8
L113204 320.41 1.86 0 2 3 4 5.05 8.04 imidazole AmineTertiary 1 15.59 -7.45 5.26 9
L113212 447.94 1.22 1 3 3 4 2.95 4.6 7.24 AmineTertiary imidazole AmineTertiary 1 18.85 -3.60 5.78 10
L113220 441.55 1.13 1 3 5 4 2.95 5.05 7.24 AmineTertiary imidazole AmineTertiary 1 26.70 -2.83 4.83 11
L113239 381.45 -1.78 1 4 5 4 2.95 5.05 7.24 AmineTertiary imidazole AmineTertiary 1 26.14 -4.19 4.40 12
L113247 411.52 2.07 0 2 4 4 2.42 5.05 7.64 AmineTertiary imidazole AmineTertiary 1 22.72 -3.79 5.21 13
L118370 266.36 0.51 2 6 4 4 8.74 AmineTertiary 1 6.19 -7.58 5.14 14
L118389 280.39 0.97 2 6 5 4 8.87 AmineTertiary 1 5.74 -7.68 4.89 15
L118400 310.41 1.15 2 7 7 4 7.7 AmineTertiary 1 6.57 -7.13 5.07 16
L118427 268.38 1.44 2 6 7 4 8.83 AmineTertiary 1 4.51 -7.34 5.17 17
L118435 296.43 2.33 2 6 9 4 10.33 AmineTertiary 1 6.08 -7.20 5.27 18
L118648 387.56 3.95 0 2 7 4 0.96 8.01 AnilineTertiary AmineTertiary 1 4.65 -4.82 5.60 19
L118664 264.34 1.57 0 3 4 4 8.65 AmineTertiary 1 4.46 -5.90 4.83 20
L118672 451.70 0.43 2 6 8 4 0.45 9.21 AnilineTertiary AmineTertiary 1 12.01 1.04 5.78 21
L118680 454.21 0.43 0 1 5 4 0.98 8.43 AnilineTertiary AmineTertiary 1 12.99 -4.09 6.55 22
L118702 337.48 4.70 0 1 4 4 0.96 8.43 AnilineTertiary AmineTertiary 1 10.11 -6.58 6.06 23
L118834 252.33 0.20 2 6 3 4 7.12 AmineTertiary 1 5.68 -7.06 4.81 24
L120189 373.24 1.32 0 1 4 4 7.06 AmineTertiary 1 -0.26 -6.03 4.79 25
L120340 479.62 8.32 0 1 3 3 0.57 2.09 7.9 AnilineTertiary Imine AmineTertiary 1 4.63 -2.05 6.04 26
L120596 412.32 6.66 0 1 2 3 4.61 7.17 Imine AmineTertiary 1 -15.29 -8.14 6.51 27
L120650 355.56 8.79 0 0 2 3 4.61 9.31 Imine AmineTertiary 1 -1.46 -5.87 6.56 28
L121584 474.44 5.31 0 1 2 4 6.21 8.71 AnilineTertiary AmineTertiary 1 -12.01 -5.47 6.62 29
L121592 480.43 5.05 0 2 4 4 6.4 8.71 Amidino AmineTertiary 1 -15.82 -6.01 6.60 30
L121649 411.54 3.70 0 2 3 4 6.83 8.71 Amidino AmineTertiary 1 -3.40 -6.47 5.91 31
L121797 494.46 5.81 0 2 5 4 6.4 8.71 Amidino AmineTertiary 1 -12.68 -3.16 6.60 32
L121835 375.29 3.29 0 2 4 4 8.71 AmineTertiary 1 -8.18 -7.85 6.35 33
L122971 233.35 6.05 1 4 2 3 2.44 8.56 Imine AmineTertiary 1 -3.83 -7.16 5.97 34
L123021 312.25 6.16 0 0 2 3 4.61 8.98 Imine AmineTertiary 1 -8.49 -6.48 6.01 35
L123048 251.34 5.46 1 4 2 4 4.61 8.98 Imine AmineTertiary 1 -8.46 -7.42 5.36 36
L123137 277.41 6.14 0 1 3 3 4.61 8.98 Imine AmineTertiary 1 -2.44 -5.00 5.59 37
L123196 267.80 5.95 0 0 2 4 4.61 8.98 Imine AmineTertiary 1 -8.49 -7.33 6.04 38
L123595 352.43 6.72 0 2 4 3 3.84 7.5 Imine AmineTertiary 1 -17.56 -5.88 5.87 39
L124591 401.54 8.42 0 1 3 3 2.44 7.96 Imine AmineTertiary 1 -6.88 -1.87 6.60 40
L124605 405.96 9.48 0 0 3 3 2.44 12.59 Imine AmineTertiary 1 -9.68 -4.94 5.93 41
L125164 420.33 6.69 0 2 4 3 4.61 13.76 Imine AmineTertiary 1 -18.34 -6.54 6.46 42
L125172 417.45 5.84 0 3 4 4 4.61 7.9 Imine AmineTertiary 1 -11.57 -5.09 5.80 43
L125180 393.52 7.46 0 2 3 3 4.61 7.9 Imine AmineTertiary 1 -8.13 -3.59 6.35 44
L125393 272.17 5.73 0 0 1 4 4.61 8.56 Imine AmineTertiary 1 -9.67 -6.64 6.02 45
L125490 231.34 5.02 0 0 1 4 4.61 8.56 Imine AmineTertiary 1 -5.97 -6.84 5.30 46
L125504 231.34 5.41 0 0 0 4 4.61 8.56 Imine AmineTertiary 1 -1.60 -6.55 5.25 47
L126128 460.57 7.51 0 2 2 2 3.86 4.61 10.1 Triazole Imine AmineTertiary 1 -12.20 -5.61 6.37 48
L126217 460.93 4.87 0 3 6 4 2.31 4.05 7.48 pyridine Imine AmineTertiary 1 -19.84 -3.35 6.13 49
L126780 247.34 4.47 0 1 0 4 4.32 8.83 Imine AmineTertiary 1 -2.03 -6.74 5.03 50
L126926 444.41 6.85 0 0 1 2 2.2 6.06 7.64 Imine Hydrazine AmineTertiary 1 -16.67 -6.84 6.82 51
L127116 375.89 4.87 1 2 3 4 4.61 13.01 Imine AmineTertiary 1 -5.28 -3.10 6.40 52
L127140 391.43 7.93 0 1 3 3 2.44 7.94 Imine AmineTertiary 1 -14.96 -0.98 5.90 53
L127299 507.47 8.62 0 0 2 2 3.86 4.61 7.9 Triazole Imine AmineTertiary 1 -14.43 -6.52 7.12 54
L127310 472.63 8.51 0 1 3 2 3.86 4.61 7.9 Triazole Imine AmineTertiary 1 -7.94 -3.56 6.48 55
L127612 318.22 1.92 1 2 3 4 2.65 8.53 AmineTertiary AmineTertiary 1 -2.00 -7.53 5.35 56
L127930 268.37 3.31 0 1 3 4 8.95 AmineTertiary 1 -8.57 -7.54 4.93 57
L128090 376.31 5.08 1 1 1 4 3.47 8.11 AmineTertiary AmineTertiary 1 2.60 -5.74 5.95 58
L128651 344.43 4.09 1 2 1 4 8.53 AmineTertiary 1 -12.55 -7.80 6.08 59
L128899 248.34 3.72 0 2 2 4 8.32 AmineTertiary 1 -2.22 -4.23 4.93 60
L129429 347.47 6.71 0 1 3 3 2.85 7 AmineTertiary AmineTertiary 1 9.57 -7.53 5.93 61
L129917 337.86 2.23 2 6 7 4 7.45 AmineTertiary 1 -2.74 -4.75 6.15 62
L130257 390.50 6.26 0 1 2 3 9.24 AmineTertiary 1 -4.77 -9.12 6.72 63
L135453 420.44 4.66 1 3 3 4 7.3 AmineTertiary 1 -1.96 -4.53 6.21 64
L135801 386.89 4.97 1 3 3 4 7.3 AmineTertiary 1 -3.98 -2.86 5.97 65
L135852 414.94 6.11 1 3 5 3 7.09 AmineTertiary 1 -3.98 -3.53 6.13 66
L136956 425.37 6.90 0 0 1 3 7.04 AmineTertiary 1 -19.07 -7.61 7.13 67
L137049 456.38 5.42 0 2 3 4 4.56 7.39 Imine AmineTertiary 1 -14.01 -8.65 6.86 68
L137138 393.43 5.05 1 3 3 4 4.61 7.92 Imine AmineTertiary 1 -5.65 -0.39 5.40 69
L137391 377.33 5.74 0 0 2 4 8.1 AmineTertiary 1 -21.67 -8.15 6.99 70
L137405 371.43 4.82 1 4 3 4 4.61 9.42 Imine AmineTertiary 1 -4.26 -3.00 5.60 71
L137413 371.47 5.56 1 3 2 4 4.32 8.29 Imine AmineTertiary 1 -2.46 -1.43 5.50 72
L137421 451.38 5.72 1 1 1 4 7.04 AmineTertiary 1 0.28 0.98 6.52 73
L137456 390.93 6.12 0 0 1 3 7.04 AmineTertiary 1 -15.77 -6.69 6.60 74
L137464 414.52 5.58 0 2 1 4 7.04 AmineTertiary 1 -15.18 -2.02 6.13 75
L137472 416.54 5.40 0 2 3 4 7.04 AmineTertiary 1 -8.85 4.17 5.73 76
L137480 416.54 5.37 0 2 3 4 7.04 AmineTertiary 1 -4.37 1.02 5.98 77
L137499 408.92 5.97 0 0 1 4 7.04 AmineTertiary 1 -13.39 -4.72 6.58 78
L137510 400.54 6.05 0 1 1 3 7.04 AmineTertiary 1 -9.16 -2.44 6.25 79
L137588 402.57 6.57 0 0 0 3 7.04 AmineTertiary 1 -12.27 0.62 6.00 80
L137596 462.61 7.75 0 1 1 3 7.04 AmineTertiary 1 -22.15 -0.52 6.56 81
L137839 412.55 6.14 1 1 3 3 7.04 AmineTertiary 1 -0.79 -4.22 6.87 82
L137855 370.51 6.09 0 0 0 3 7.04 AmineTertiary 1 -12.47 -5.56 6.44 83
L137863 336.49 5.74 0 0 1 4 8.1 AmineTertiary 1 -13.57 -4.52 6.39 84
L137871 368.49 4.98 1 2 4 4 8.1 AmineTertiary 1 -16.14 -6.95 6.10 85
L137901 364.55 6.48 0 0 1 3 8.1 AmineTertiary 1 -20.14 -1.31 6.70 86
L138002 358.50 5.54 0 0 2 4 8.1 AmineTertiary 1 -12.27 -7.51 6.39 87
L138037 427.60 6.73 0 0 2 3 4.96 7.04 AnilineTertiary AmineTertiary 1 -10.87 0.59 6.57 88
L138088 377.33 5.82 0 0 1 4 8.1 AmineTertiary 1 -20.38 -7.44 6.68 89
L138142 435.38 6.45 0 0 1 3 7.04 AmineTertiary 1 -14.91 -5.99 6.52 90
L138150 398.52 4.20 0 3 3 4 8.1 AmineTertiary 1 -18.35 1.41 5.42 91
L138169 354.47 4.50 1 2 3 4 8.1 AmineTertiary 1 -18.76 -5.50 5.92 92
L138185 328.49 4.80 0 0 2 4 8.1 AmineTertiary 1 -12.13 -7.45 6.06 93
L138223 356.48 5.90 0 0 0 4 7.04 AmineTertiary 1 -9.46 -6.42 6.24 94
L138290 414.56 6.99 0 1 4 3 8.1 AmineTertiary 1 -27.82 -3.54 6.61 95
L138533 377.33 5.91 0 0 2 4 8.1 AmineTertiary 1 -26.02 -8.38 6.54 96
L138541 376.44 5.37 0 0 2 4 8.1 AmineTertiary 1 -18.31 -4.53 6.26 97
L138703 380.50 5.45 1 3 5 4 7.09 AmineTertiary 1 1.06 -6.37 6.22 98
L138711 352.45 4.37 1 3 3 4 7.3 AmineTertiary 1 0.49 -5.87 6.20 99
L139009 417.36 5.71 0 1 3 4 8.1 AmineTertiary 1 -19.35 -7.38 6.22 100
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