pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.85	IUPAC digitized pKa	1	0	NNc1c[nH+]c2ccccc2c1,N[NH2+]c1cnc2ccccc2c1,[NH3+]Nc1cnc2ccccc2c1	NNc1cnc2ccccc2c1	mol7742	NNc1cnc2ccccc2c1
4.84999990463257	QSARToolbox	1	0	NNc1c[nH+]c2ccccc2c1,N[NH2+]c1cnc2ccccc2c1,[NH3+]Nc1cnc2ccccc2c1	NNc1cnc2ccccc2c1	mol7742	NNc1cnc2ccccc2c1
2.47	IUPAC digitized pKa	2	1	N[NH2+]c1c[nH+]c2ccccc2c1,[NH3+]Nc1c[nH+]c2ccccc2c1,[NH3+][NH2+]c1cnc2ccccc2c1	NNc1c[nH+]c2ccccc2c1,N[NH2+]c1cnc2ccccc2c1,[NH3+]Nc1cnc2ccccc2c1	mol7742	NNc1cnc2ccccc2c1
2.47000002861023	QSARToolbox	2	1	N[NH2+]c1c[nH+]c2ccccc2c1,[NH3+]Nc1c[nH+]c2ccccc2c1,[NH3+][NH2+]c1cnc2ccccc2c1	NNc1c[nH+]c2ccccc2c1,N[NH2+]c1cnc2ccccc2c1,[NH3+]Nc1cnc2ccccc2c1	mol7742	NNc1cnc2ccccc2c1