pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.8	Baltruschat ChEMBL	2	1	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCC[NH2+]2	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCCN2	mol20288	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCCN2