pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.13	Baltruschat ChEMBL	1	0	COc1c([NH+]2CCC/C(=C(\F)C[NH3+])C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c([NH+]2CCC/C(=C(\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c(N2CCC/C(=C(\F)C[NH3+])C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c(N2CCC/C(=C(\F)C[NH3+])C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c([NH+]2CCC/C(=C(\F)CN)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol16181	COc1c(N2CCC/C(=C(\F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12