pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.0	Baltruschat ChEMBL	2	1	C[NH+]1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1[nH]c2ccccc2[nH+]1	C[NH+]1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1[nH]c2ccccc2[nH+]1	mol16113	CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1