pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.57	Baltruschat ChEMBL	0	-1	CC[NH2+]C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	CCNC1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16414	CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1
6.2	Baltruschat ChEMBL	1	0	CC[NH2+]C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,CCNC1C[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1	CC[NH2+]C1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1	mol16414	CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1