pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.96	OCHEM	1	0	CCN(CC)c1ccc([NH3+])cc1,CC[NH+](CC)c1ccc(N)cc1	CCN(CC)c1ccc(N)cc1	mol6025	CCN(CC)c1ccc(N)cc1
8.0	AttenGpKa training set	1	0	CCN(CC)c1ccc([NH3+])cc1,CC[NH+](CC)c1ccc(N)cc1	CCN(CC)c1ccc(N)cc1	mol6025	CCN(CC)c1ccc(N)cc1
2.38	AttenGpKa training set	2	1	CC[NH+](CC)c1ccc([NH3+])cc1	CCN(CC)c1ccc([NH3+])cc1,CC[NH+](CC)c1ccc(N)cc1	mol6025	CCN(CC)c1ccc(N)cc1