pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.0	IUPAC digitized pKa	1	0	Nc1cccc2[nH+]c3ccccc3cc12,[NH3+]c1cccc2nc3ccccc3cc12	Nc1cccc2nc3ccccc3cc12	mol4972	Nc1cccc2nc3ccccc3cc12
6.04	Datawarrior	1	0	Nc1cccc2[nH+]c3ccccc3cc12,[NH3+]c1cccc2nc3ccccc3cc12	Nc1cccc2nc3ccccc3cc12	mol4972	Nc1cccc2nc3ccccc3cc12
6.03999996185303	QSARToolbox	1	0	Nc1cccc2[nH+]c3ccccc3cc12,[NH3+]c1cccc2nc3ccccc3cc12	Nc1cccc2nc3ccccc3cc12	mol4972	Nc1cccc2nc3ccccc3cc12
0.6	AttenGpKa training set	2	1	[NH3+]c1cccc2[nH+]c3ccccc3cc12	Nc1cccc2[nH+]c3ccccc3cc12,[NH3+]c1cccc2nc3ccccc3cc12	mol4972	Nc1cccc2nc3ccccc3cc12