pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.98	Baltruschat ChEMBL	2	1	CCOC(=O)C[NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=[NH+]/O)s1)C(c1ccccc1)c1ccccc1	CCOC(=O)C[NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)s1)C(c1ccccc1)c1ccccc1	mol20854	CCOC(=O)CN[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)s1)C(c1ccccc1)c1ccccc1