pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	Baltruschat ChEMBL	2	1	c1ccc(-c2nc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)o[nH+]2)cc1,c1ccc(-c2nc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)o[nH+]2)cc1,c1ccc(-c2noc(C[NH+]3CCN(Cc4[nH+]c5ccccc5s4)CC3)n2)cc1,c1ccc(-c2noc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)[nH+]2)cc1,c1ccc(-c2noc(C[NH+]3CC[NH+](Cc4nc5ccccc5s4)CC3)n2)cc1,c1ccc(-c2noc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)[nH+]2)cc1	c1ccc(-c2noc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)n2)cc1,c1ccc(-c2noc(C[NH+]3CCN(Cc4nc5ccccc5s4)CC3)n2)cc1	mol21417	c1ccc(-c2noc(CN3CCN(Cc4nc5ccccc5s4)CC3)n2)cc1