pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.85	IUPAC digitized pKa	1	0	[NH3+]Nc1ccnc2ccccc12,NNc1cc[nH+]c2ccccc12,N[NH2+]c1ccnc2ccccc12	NNc1ccnc2ccccc12	mol7743	NNc1ccnc2ccccc12
8.85000038146973	QSARToolbox	1	0	[NH3+]Nc1ccnc2ccccc12,NNc1cc[nH+]c2ccccc12,N[NH2+]c1ccnc2ccccc12	NNc1ccnc2ccccc12	mol7743	NNc1ccnc2ccccc12
0.8	IUPAC digitized pKa	2	1	[NH3+][NH2+]c1ccnc2ccccc12,[NH3+]Nc1cc[nH+]c2ccccc12	[NH3+]Nc1ccnc2ccccc12,NNc1cc[nH+]c2ccccc12,N[NH2+]c1ccnc2ccccc12	mol7743	NNc1ccnc2ccccc12
0.800000011920929	QSARToolbox	2	1	[NH3+][NH2+]c1ccnc2ccccc12,[NH3+]Nc1cc[nH+]c2ccccc12	[NH3+]Nc1ccnc2ccccc12,NNc1cc[nH+]c2ccccc12,N[NH2+]c1ccnc2ccccc12	mol7743	NNc1ccnc2ccccc12