pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.9	Baltruschat ChEMBL	2	1	CC(=O)Nc1cc(-c2cccc([NH+]3CCOCC3)n2)nc(-n2nc(C)cc2C)[nH+]1,CC(=O)Nc1cc(-c2cccc([NH+]3CCOCC3)[nH+]2)nc(-n2nc(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc([NH+]3CCOCC3)n2)[nH+]c(-n2nc(C)cc2C)n1	CC(=O)Nc1cc(-c2cccc(N3CCOCC3)[nH+]2)nc(-n2nc(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)nc(-n2nc(C)cc2C)[nH+]1,CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)[nH+]c(-n2nc(C)cc2C)n1,CC(=O)Nc1cc(-c2cccc([NH+]3CCOCC3)n2)nc(-n2nc(C)cc2C)n1	mol19832	CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)nc(-n2nc(C)cc2C)n1