pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.6	Baltruschat ChEMBL	1	0	O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)[NH+]3CCOCC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCOCC1	O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCOCC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCOCC1	mol18120	O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N3CCOCC3)cc2)cc1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N1CCOCC1