pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.2	Baltruschat ChEMBL	0	-1	C[C@@H]1[C@@H]([NH+](C)C)CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F	C[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F	mol16407	C[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
6.08	Baltruschat ChEMBL	1	0	C[C@@H]1[C@@H]([NH+](C)C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F,C[C@@H]1[C@@H](N(C)C)C[NH+]1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F	C[C@@H]1[C@@H]([NH+](C)C)CN1c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F	mol16407	C[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F