pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.69	IUPAC digitized pKa	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
3.7	IUPAC digitized pKa	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
3.61	IUPAC digitized pKa	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
3.66	Datawarrior	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
3.6600001	OCHEM	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
3.70000004768372	QSARToolbox	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1
3.63000011444092	QSARToolbox	1	0	[NH3+]c1cc2ccccc2nn1,Nc1cc2ccccc2n[nH+]1,Nc1cc2ccccc2[nH+]n1	Nc1cc2ccccc2nn1	mol4554	Nc1cc2ccccc2nn1