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
R101222 209.24 0.03 1 2 4 4 1.87 7.96 pyrimidine AmineTertiary 0 3.70 -6.45 4.59 1
R102113 218.25 4.64 1 2 2 4 8.15 AmineTertiary 0 2.87 -7.05 5.44 2
R102458 185.18 0.35 3 3 3 4 8.16 AmineTertiary 0 9.53 -5.86 4.28 3
R102733 232.28 2.59 1 2 3 4 2.03 8.2 Pyrrole AmineTertiary 0 6.45 -7.41 4.70 4
R159190 325.36 0.44 3 5 4 4 8.42 AmineTertiary 0 6.33 -6.16 5.22 5
R258938 340.29 1.05 2 7 1 4 -3.77 7.24 AnilineTertiary AmineTertiary 0 -2.36 -3.94 4.89 6
R258946 340.29 2.18 2 7 1 4 -3.77 7.24 AnilineTertiary AmineTertiary 0 -2.36 -3.25 4.87 7
R268887 317.13 X 0 3 1 4 7.93 AmineTertiary 0 6.01 -5.26 4.87 8
R288128 534.51 X 2 9 8 4 7.99 7.99 AmineTertiary AmineTertiary 0 20.54 15.78 4.94 9
R434876 281.37 X 2 3 2 4 4.2 8.51 Hydrazine AmineTertiary 0 3.34 -6.24 4.94 10
R435015 299.49 6.40 1 2 14 3 11.3 AmineTertiary 0 13.41 -4.70 4.86 11
R464449 430.45 0.26 7 7 1 3 8.91 AmineTertiary 0 31.25 -3.03 5.28 12
R468959 286.17 3.57 1 1 1 3 0.73 2.54 7.35 pyridine AmineTertiary AmineTertiary 0 3.77 -6.13 4.58 13
R468967 307.19 4.34 1 1 3 4 0.73 7.09 pyridine AmineTertiary 0 -0.46 -7.15 5.15 14
R548529 171.24 1.30 1 2 1 4 8.59 AmineTertiary 0 9.87 -2.54 4.31 15
R548537 211.30 2.19 1 2 1 4 8.19 AmineTertiary 0 15.26 -5.05 4.95 16
R623350 275.34 2.22 1 3 3 4 9.13 AmineTertiary 0 10.42 -4.47 5.58 17
R627216 365.42 1.61 1 4 4 4 7.65 AmineTertiary 0 16.17 -2.76 5.67 18
R645869 316.42 -0.18 1 3 3 4 7.07 AmineTertiary 0 13.06 -4.81 4.75 19
R655430 337.42 4.07 1 2 0 4 7.05 AmineTertiary 0 -1.43 -5.06 5.91 20
R690996 171.24 -0.72 1 2 1 4 9.15 AmineTertiary 0 11.12 -4.47 5.05 21
R722073 337.42 3.62 1 2 2 4 7.05 AmineTertiary 0 0.30 -7.81 5.98 22
R794511 367.44 3.13 1 3 4 4 7.05 AmineTertiary 0 0.97 -7.25 5.70 23
R890782 271.31 3.29 1 2 1 4 4.92 7.64 pyridine AmineTertiary 0 7.71 -6.52 4.98 24
R890812 265.35 2.20 1 2 8 4 1.61 8.14 pyrimidine AmineTertiary 0 6.15 -7.57 4.77 25
R906239 467.20 5.40 1 1 1 4 7.05 AmineTertiary 0 -10.49 -8.21 6.20 26
R949140 497.05 5.51 5 11 7 2 2.5 7.39 AmineTertiary AmineTertiary 0 8.48 10.55 5.58 27
R949302 497.05 5.72 5 11 9 2 2.5 7.39 AmineTertiary AmineTertiary 0 6.75 5.20 6.26 28
R959014 433.54 3.97 1 4 6 4 8.53 AmineTertiary 0 20.77 -8.11 6.26 29
R969710 351.44 4.37 1 2 1 4 8.1 AmineTertiary 0 -4.28 -3.96 6.03 30
R969958 339.43 3.91 2 2 2 4 8.1 AmineTertiary 0 -1.06 -2.86 5.71 31
R980404 268.74 3.21 3 6 3 4 3.78 8.09 AnilineTertiary AmineTertiary 0 2.12 -6.75 5.38 32
R993220 243.39 3.90 1 2 10 4 11.3 AmineTertiary 0 13.29 -5.86 4.62 33
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