pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.55	IUPAC digitized pKa	1	0	c1ccc(CNc2nccc[nH+]2)cc1,c1ccc(C[NH2+]c2ncccn2)cc1	c1ccc(CNc2ncccn2)cc1	mol7128	c1ccc(CNc2ncccn2)cc1
3.56	AttenGpKa training set	1	0	c1ccc(CNc2nccc[nH+]2)cc1,c1ccc(C[NH2+]c2ncccn2)cc1	c1ccc(CNc2ncccn2)cc1	mol7128	c1ccc(CNc2ncccn2)cc1