pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.82	IUPAC digitized pKa	1	0	CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1	mol5757	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
5.04	IUPAC digitized pKa	1	0	CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1	mol5757	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
5.0	AttenGpKa training set	1	0	CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1	mol5757	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
2.58	IUPAC digitized pKa	2	1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1	CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1	mol5757	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1
2.3	AttenGpKa training set	2	1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccccc2C(=O)[O-])cc1	CN(C)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CN(C)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1,C[NH+](C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1	mol5757	CN(C)c1ccc(/N=N/c2ccccc2C(=O)O)cc1