pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.52	IUPAC digitized pKa	1	0	c1ccc(/N=N/c2ccc([NH2+]c3ccccc3)cc2)cc1,c1ccc(/N=[NH+]/c2ccc(Nc3ccccc3)cc2)cc1	c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1	mol3390	c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1
1.55	IUPAC digitized pKa	1	0	c1ccc(/N=N/c2ccc([NH2+]c3ccccc3)cc2)cc1,c1ccc(/N=[NH+]/c2ccc(Nc3ccccc3)cc2)cc1	c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1	mol3390	c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1
1.42	AttenGpKa training set	1	0	c1ccc(/N=N/c2ccc([NH2+]c3ccccc3)cc2)cc1,c1ccc(/N=[NH+]/c2ccc(Nc3ccccc3)cc2)cc1	c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1	mol3390	c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1