pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.8	Baltruschat ChEMBL	1	0	CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC[NH+](C)C)cc3)[nH]c2n(CC)c1=O	CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O	mol21033	CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O
8.0	Baltruschat ChEMBL	1	0	CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC[NH+](C)C)cc3)[nH]c2n(CC)c1=O	CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O	mol21033	CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CC)c1=O