pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.1	Baltruschat ChEMBL	3	2	Cc1cc2c(c(-c3cccc(-n4[nH+]cc(C(=O)O)c4C(F)(F)F)[nH+]3)c1)[C@H]([NH2+]c1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2	Cc1cc2c(c(-c3cccc(-n4[nH+]cc(C(=O)O)c4C(F)(F)F)[nH+]3)c1)[C@H](Nc1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2,Cc1cc2c(c(-c3cccc(-n4[nH+]cc(C(=O)O)c4C(F)(F)F)n3)c1)[C@H]([NH2+]c1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2,Cc1cc2c(c(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)[nH+]3)c1)[C@H]([NH2+]c1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2	mol20885	Cc1cc2c(c(-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c1)C(Nc1ccc(C3CCN(C(=O)C4CC4)CC3)cc1C)CC2