pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.85	Datawarrior	1	0	COc1c(CN)cc(C)cc1C[NH3+]	COc1c(CN)cc(C)cc1CN	mol13890	COc1c(CN)cc(C)cc1CN
8.8500004	OCHEM	1	0	COc1c(CN)cc(C)cc1C[NH3+]	COc1c(CN)cc(C)cc1CN	mol13890	COc1c(CN)cc(C)cc1CN
9.2	AttenGpKa training set	1	0	COc1c(CN)cc(C)cc1C[NH3+]	COc1c(CN)cc(C)cc1CN	mol13890	COc1c(CN)cc(C)cc1CN
8.5	QSARToolbox	2	1	COc1c(C[NH3+])cc(C)cc1C[NH3+]	COc1c(CN)cc(C)cc1C[NH3+]	mol13890	COc1c(CN)cc(C)cc1CN