pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.47	IUPAC digitized pKa	1	0	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	c1ccc(-c2ncc[nH]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
5.46	Datawarrior	1	0	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	c1ccc(-c2ncc[nH]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
5.36	Baltruschat ChEMBL	1	0	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	c1ccc(-c2ncc[nH]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
5.46000003814697	QSARToolbox	1	0	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	c1ccc(-c2ncc[nH]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
0.6	Datawarrior	2	1	c1ccc(-c2[nH]cc[nH+]2)[nH+]c1	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
0.600000023841858	QSARToolbox	2	1	c1ccc(-c2[nH]cc[nH+]2)[nH+]c1	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1
-0.7	AttenGpKa training set	2	1	c1ccc(-c2[nH]cc[nH+]2)[nH+]c1	c1ccc(-c2ncc[nH]2)[nH+]c1,c1ccc(-c2[nH]cc[nH+]2)nc1	mol6701	c1ccc(-c2ncc[nH]2)nc1