pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.5	Baltruschat ChEMBL	2	1	Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC([NH+](c3ccccc3)c3cccnc3)CC2)CC1,Cc1cc[n+](O)c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1,Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(c3ccccc3)c3ccc[nH+]c3)CC2)CC1	Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3ccc[nH+]c3)CC2)CC1,Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)([NH+]2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1	mol16255	Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1