pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
14.59	AttenGpKa training set	0	-1	Nc1ccc2[nH]ncc2c1	Nc1ccc2[n-]ncc2c1	mol4581	Nc1ccc2[nH]ncc2c1
5.12	IUPAC digitized pKa	1	0	[NH3+]c1ccc2[nH]ncc2c1,Nc1ccc2[nH][nH+]cc2c1	Nc1ccc2[nH]ncc2c1	mol4581	Nc1ccc2[nH]ncc2c1
5.15	Datawarrior	1	0	[NH3+]c1ccc2[nH]ncc2c1,Nc1ccc2[nH][nH+]cc2c1	Nc1ccc2[nH]ncc2c1	mol4581	Nc1ccc2[nH]ncc2c1
5.1500001	OCHEM	1	0	[NH3+]c1ccc2[nH]ncc2c1,Nc1ccc2[nH][nH+]cc2c1	Nc1ccc2[nH]ncc2c1	mol4581	Nc1ccc2[nH]ncc2c1