pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.94	AttenGpKa training set	1	0	CN1C[C@H](CNC(=O)c2cncc(Br)c2)C[C@@H]2c3cccc4c3[C@@H](C[C@H]21)C[NH+]4C,CN1C[C@@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cncc(Br)c4)C[NH+]3C)c3cccc1c32,CN1C[C@@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4c[nH+]cc(Br)c4)CN3C)c3cccc1c32	CN1C[C@@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cncc(Br)c4)CN3C)c3cccc1c32	mol30083	CN1CC2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cncc(Br)c4)CN3C)c3cccc1c32