pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.42	IUPAC digitized pKa	0	-1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	Cc1nc2cc([N+](=O)[O-])ccc2[n-]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
10.0	IUPAC digitized pKa	0	-1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	Cc1nc2cc([N+](=O)[O-])ccc2[n-]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
4.37	IUPAC digitized pKa	1	0	Cc1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
4.3	IUPAC digitized pKa	1	0	Cc1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
5.16	Datawarrior	1	0	Cc1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
5.1599998	OCHEM	1	0	Cc1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1
4.21	AttenGpKa training set	1	0	Cc1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1	mol4532	Cc1nc2cc([N+](=O)[O-])ccc2[nH]1