pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.4	OCHEM	0	-1	COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol346	COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
8.74	OCHEM	0	-1	COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol346	COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
9.82	Baltruschat ChEMBL	0	-1	COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol346	COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
6.0	OCHEM	1	0	COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol346	COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
5.97	Baltruschat ChEMBL	1	0	COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	COc1c([NH+]2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12,COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	mol346	COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12