pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.91	Baltruschat ChEMBL	3	2	NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=[OH+])[C@@H]([NH2+]CC(=O)O)C(c2ccccc2)c2ccccc2)s1	NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH2+]CC(=O)O)C(c2ccccc2)c2ccccc2)s1	mol20855	N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1