pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.87	Manchester	0	-1	COc1c([NH+]2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CCO[C@@H](C[NH+](C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol2611	COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
6.2	Manchester	1	0	COc1c(N2CCO[C@@H](C[NH+](C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c([NH+]2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c([NH+]2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CCO[C@@H](C[NH+](C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol2611	COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12