Tertiary Amines Formal Charge 0

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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
L169382 223.23 0.04 1 4 2 4 8.2 AmineTertiary 0 9.87 -6.07 4.63 1
L187860 545.60 0.88 1 8 5 3 7.05 AmineTertiary 0 -14.86 4.89 5.19 2
L187887 573.63 1.94 1 7 5 3 7.39 AmineTertiary 0 -11.37 4.05 5.82 3
L187895 559.63 1.29 1 8 5 3 7.05 AmineTertiary 0 -11.32 7.72 5.60 4
L187909 555.64 1.29 1 7 4 3 7.39 AmineTertiary 0 -4.57 3.58 5.83 5
L187917 500.57 -0.12 1 6 4 4 5.78 7.91 pyridine AmineTertiary 0 -12.52 1.75 5.28 6
L187925 499.58 0.64 1 6 3 4 8.03 AmineTertiary 0 -7.09 5.66 4.92 7
L187933 606.53 1.85 1 6 5 3 8.67 AmineTertiary 0 -12.78 6.81 6.15 8
L187941 578.48 0.95 1 6 3 3 8.2 AmineTertiary 0 -13.88 10.21 5.84 9
L187968 583.74 -0.23 1 6 5 3 9.18 AmineTertiary 0 -13.26 12.82 6.41 10
L187976 569.71 2.53 1 6 5 3 9.01 AmineTertiary 0 -7.62 17.79 6.05 11
L188190 513.65 2.17 1 5 3 3 8.71 AmineTertiary 0 -2.86 10.57 5.80 12
L188204 457.54 1.51 1 5 3 4 8.03 AmineTertiary 0 2.60 2.70 5.21 13
L188212 517.59 -0.29 1 7 6 3 8.11 AmineTertiary 0 1.23 5.18 5.01 14
L188220 458.53 -1.39 1 5 4 4 5.78 7.91 pyridine AmineTertiary 0 -2.84 -1.37 5.35 15
L188239 491.99 2.08 1 5 3 4 8.2 AmineTertiary 0 -2.89 0.85 6.03 16
L188247 487.57 0.37 1 6 3 4 8.18 AmineTertiary 0 -0.19 2.46 5.09 17
L188263 513.61 2.03 1 6 4 3 7.39 AmineTertiary 0 5.43 4.30 5.41 18
L188344 471.57 1.15 1 5 4 4 9.23 AmineTertiary 0 4.61 -0.35 5.46 19
L188379 506.01 2.01 1 5 4 3 8.55 AmineTertiary 0 -0.89 3.29 5.21 20
L188387 489.56 1.39 1 5 4 4 8.55 AmineTertiary 0 -0.89 2.25 5.50 21
L188395 472.56 -0.89 1 5 4 4 4.51 8.55 pyridine AmineTertiary 0 2.05 -4.23 5.53 22
L188409 548.05 1.60 1 6 5 3 7.39 AmineTertiary 0 -2.08 5.53 5.54 23
L188549 472.56 -1.17 1 5 5 4 5.78 8.89 pyridine AmineTertiary 0 -0.84 0.64 5.17 24
L188557 529.65 0.74 1 6 6 3 8.55 AmineTertiary 0 8.21 16.12 5.18 25
L188565 489.56 1.77 1 5 5 4 9.23 AmineTertiary 0 -0.70 0.14 5.41 26
L188573 557.66 0.82 1 7 9 3 8.55 AmineTertiary 0 7.88 22.62 5.03 27
L188581 545.65 0.30 1 7 8 3 8.55 AmineTertiary 0 5.27 6.75 5.09 28
L188603 497.61 2.45 1 5 3 4 8.54 AmineTertiary 0 5.95 5.41 5.23 29
L188611 515.60 2.11 1 5 3 3 8.71 AmineTertiary 0 -0.02 2.92 5.72 30
L188638 532.05 1.72 1 5 3 3 8.71 AmineTertiary 0 -1.68 2.03 6.00 31
L188646 511.63 2.90 1 5 3 3 8.61 AmineTertiary 0 0.40 -0.51 5.90 32
L188700 531.62 -0.48 1 7 7 3 8.55 AmineTertiary 0 2.42 4.41 4.94 33
L188719 498.59 0.65 1 5 4 4 5.78 8.43 pyridine AmineTertiary 0 -0.53 1.72 5.61 34
L188921 544.58 -0.02 1 8 3 3 8.2 AmineTertiary 0 -21.56 3.64 4.97 35
L190500 475.53 1.59 1 5 4 4 8.03 AmineTertiary 0 -2.71 -1.06 5.59 36
L193801 487.60 0.45 1 4 5 4 -0.56 3.63 7.64 AmineTertiary Amidino AmineTertiary 0 15.15 -3.72 5.56 37
L193828 515.65 1.36 1 4 7 3 -0.56 3.63 7.64 AmineTertiary Amidino AmineTertiary 0 19.93 -3.55 6.05 38
L194344 473.57 0.47 1 4 5 4 -0.56 3.63 7.64 AmineTertiary Amidino AmineTertiary 0 15.58 -5.56 5.86 39
L194352 501.62 0.89 1 4 7 3 -0.56 3.63 7.64 AmineTertiary Amidino AmineTertiary 0 19.81 -2.39 5.59 40
L194417 459.54 0.00 1 4 4 4 -0.56 3.63 7.64 AmineTertiary Amidino AmineTertiary 0 12.21 -7.07 5.67 41
L194476 473.57 -0.66 2 6 4 3 -0.56 3.63 7.64 AmineTertiary Amidino AmineTertiary 0 12.33 -6.10 5.83 42
L196169 473.57 0.16 1 4 4 4 -1.49 3.63 7.92 AmineTertiary Amidino AmineTertiary 0 12.44 -6.76 5.79 43
L197238 515.65 1.35 1 4 7 3 -1.49 3.63 7.92 AmineTertiary Amidino AmineTertiary 0 19.87 -1.17 5.78 44
L197246 487.60 0.15 1 4 5 4 -1.49 3.63 7.92 AmineTertiary Amidino AmineTertiary 0 15.09 -2.96 5.87 45
L198315 327.38 2.12 1 3 1 4 4.11 7.1 AnilineTertiary AmineTertiary 0 3.96 -6.48 5.35 46
L199478 313.35 1.61 1 3 1 4 3.1 7.1 AnilineTertiary AmineTertiary 0 4.88 -6.32 5.32 47
L204684 298.38 1.27 1 3 3 4 9.06 AmineTertiary 0 15.47 -5.06 4.96 48
L254738 271.74 4.14 1 3 6 4 8.67 AmineTertiary 0 5.58 -4.58 5.38 49
L255726 316.19 4.71 1 3 6 4 8.67 AmineTertiary 0 5.52 -4.18 5.33 50
L347671 506.63 4.52 1 5 11 3 8.66 AmineTertiary 0 11.68 1.57 6.18 51
L347701 482.57 2.35 1 6 10 4 8.11 AmineTertiary 0 7.11 7.05 4.96 52
L347736 514.61 4.73 1 5 9 3 8.03 AmineTertiary 0 6.03 -1.66 5.94 53
L347779 570.68 5.06 1 6 10 3 7.39 AmineTertiary 0 7.33 5.28 6.36 54
L347809 412.45 1.78 1 4 5 4 8.2 AmineTertiary 0 -4.83 -3.02 5.27 55
L347892 468.54 1.27 1 6 9 4 8.11 AmineTertiary 0 3.30 -1.70 5.35 56
L347981 478.58 3.76 1 5 8 4 7.39 AmineTertiary 0 13.05 -0.55 5.78 57
L348007 529.47 4.98 1 4 9 3 8.67 AmineTertiary 0 4.32 -2.77 6.33 58
L348139 422.52 2.34 1 4 5 4 8.37 AmineTertiary 0 5.80 -1.41 5.64 59
L348155 540.65 5.24 1 5 9 3 8.67 AmineTertiary 0 2.04 5.69 6.25 60
L348171 452.54 2.79 1 5 7 4 8.18 AmineTertiary 0 6.06 -1.94 4.89 61
L348201 482.57 2.23 1 6 10 4 8.58 AmineTertiary 0 1.68 -0.12 5.38 62
L348228 482.57 2.52 1 6 10 4 8.54 AmineTertiary 0 -0.82 -0.66 5.67 63
L348236 482.57 2.14 1 6 10 4 8.54 AmineTertiary 0 2.92 0.90 5.52 64
L348244 467.51 2.68 1 6 8 4 8.5 AmineTertiary 0 -11.79 -0.30 5.78 65
L348252 438.52 2.20 2 5 7 4 8.67 AmineTertiary 0 9.48 -1.33 5.82 66
L348260 496.60 3.27 1 6 11 4 8.58 AmineTertiary 0 4.02 4.81 5.53 67
L348279 501.41 3.25 1 4 8 3 8.5 AmineTertiary 0 -4.11 -4.58 6.22 68
L348287 423.50 1.51 1 4 8 4 5.78 8.39 pyridine AmineTertiary 0 -3.80 -2.81 5.71 69
L348295 482.57 3.04 2 6 10 4 8.6 AmineTertiary 0 10.95 2.62 5.71 70
L348309 468.54 2.38 2 6 9 4 8.6 AmineTertiary 0 11.59 3.71 5.29 71
L348368 495.52 2.41 1 7 7 4 7.39 AmineTertiary 0 -9.19 -2.36 5.71 72
L348414 542.62 3.96 1 6 8 3 7.39 AmineTertiary 0 1.53 2.47 5.80 73
L348422 463.35 3.03 1 4 6 4 8.16 AmineTertiary 0 -6.90 -3.58 6.30 74
L348430 473.36 1.98 1 4 6 4 8.03 AmineTertiary 0 -5.33 -5.06 5.78 75
L348449 394.46 2.09 1 4 5 4 8.03 AmineTertiary 0 1.13 -4.48 5.48 76
L348554 496.60 3.19 1 6 11 4 8.11 AmineTertiary 0 11.75 4.24 5.04 77
L348635 410.46 0.85 2 5 5 4 8.2 AmineTertiary 0 9.34 -3.13 5.46 78
L348686 426.48 3.25 1 4 6 4 8.2 AmineTertiary 0 0.84 -3.16 5.61 79
L348694 423.50 1.13 1 4 7 4 4.51 8.53 pyridine AmineTertiary 0 -0.91 -3.56 5.66 80
L348708 438.52 2.23 1 5 6 4 8.18 AmineTertiary 0 3.84 -2.12 5.65 81
L348716 426.48 3.08 1 4 7 4 8.03 AmineTertiary 0 1.02 -4.31 5.99 82
L348724 487.39 3.85 1 4 6 4 8.2 AmineTertiary 0 1.31 -4.61 5.88 83
L348732 464.55 3.32 1 5 7 4 7.39 AmineTertiary 0 8.88 -5.27 5.74 84
L348767 408.49 3.02 1 4 6 4 8.03 AmineTertiary 0 6.57 -4.37 5.72 85
L348848 482.54 3.23 1 5 8 4 7.39 AmineTertiary 0 3.57 -3.25 6.04 86
L348856 476.56 3.65 1 5 9 4 8.18 AmineTertiary 0 7.99 -3.39 5.87 87
L348880 494.55 3.32 1 5 9 4 7.39 AmineTertiary 0 7.05 -3.96 6.18 88
L348929 438.49 3.27 1 4 7 4 8.2 AmineTertiary 0 3.56 -3.89 5.65 89
L348953 478.58 4.11 1 5 9 4 8.18 AmineTertiary 0 12.15 -2.59 5.48 90
L348961 542.67 5.44 1 5 11 3 8.5 AmineTertiary 0 5.47 7.55 6.23 91
L348988 442.94 3.50 1 4 6 4 8.2 AmineTertiary 0 0.84 -4.11 6.13 92
L348996 466.57 3.81 1 5 8 4 8.66 AmineTertiary 0 4.42 0.84 5.89 93
L349003 464.55 3.36 1 5 8 4 8.18 AmineTertiary 0 9.79 -3.17 6.07 94
L349011 515.44 4.35 1 4 8 3 8.67 AmineTertiary 0 1.52 -3.37 6.38 95
L349038 470.99 4.39 1 4 8 4 8.67 AmineTertiary 0 1.05 -0.50 6.23 96
L349046 492.61 4.39 1 5 10 4 8.66 AmineTertiary 0 10.51 8.34 6.13 97
L349186 499.40 3.57 1 4 7 4 8.2 AmineTertiary 0 4.03 -0.62 5.96 98
L349194 496.60 3.10 1 6 11 4 8.58 AmineTertiary 0 5.96 3.53 5.88 99
L349208 454.53 3.89 1 4 8 4 8.67 AmineTertiary 0 1.43 -2.45 6.25 100
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