pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.299	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
3.226	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
3.122	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
3.5	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
3.29	IUPAC digitized pKa	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
2.85	Datawarrior	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
3.375	AttenGpKa training set	1	0	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/N=N/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
-1.3	IUPAC digitized pKa	2	1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1	C[NH+](C)c1ccc(/N=N/c2ccccc2)cc1,CN(C)c1ccc(/N=[NH+]/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1
-4.37	AttenGpKa training set	3	2	C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1	CN(C)c1ccc(/[NH+]=[NH+]/c2ccccc2)cc1	mol3398	CN(C)c1ccc(/N=N/c2ccccc2)cc1