pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.5	Baltruschat ChEMBL	0	-1	C[NH2+][C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)[C@@H]1C	CN[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)[C@@H]1C	mol16408	CN[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C
6.13	Baltruschat ChEMBL	1	0	C[NH2+][C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C,CN[C@H]1C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C	C[NH2+][C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)[C@@H]1C	mol16408	CN[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C