pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.6	Baltruschat ChEMBL	0	-1	C[NH2+][C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)[C@@H]1C	CN[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)[C@@H]1C	mol16431	CN[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C
6.5	Baltruschat ChEMBL	1	0	C[NH2+][C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C,CN[C@H]1C[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C	C[NH2+][C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)[C@@H]1C	mol16431	CN[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C