pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.12	AttenGpKa training set	1	0	[OH2+]C(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1,OC(c1ncc[nH]1)(c1ncc[nH]1)c1[nH]cc[nH+]1	OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1	mol25545	OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1
1.5	AttenGpKa training set	3	2	OC(c1[nH]cc[nH+]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	OC(c1ncc[nH]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	mol25545	OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1
3.59	AttenGpKa training set	3	2	OC(c1[nH]cc[nH+]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	OC(c1ncc[nH]1)(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1	mol25545	OC(c1ncc[nH]1)(c1ncc[nH]1)c1ncc[nH]1