pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.2	Baltruschat ChEMBL	1	0	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CN[C@@H](CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCC[NH2+]2,COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@@H](CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CN[C@@H](CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2	mol20286	COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC(CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2