pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.2	Baltruschat ChEMBL	1	0	COc1ccc(CC(=O)NC2CC[NH+](CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1	COc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1	mol16328	COc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1