pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.04	IUPAC digitized pKa	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
6.06	Datawarrior	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
6.0599999	OCHEM	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
6.40000009536743	QSARToolbox	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
6.05999994277954	QSARToolbox	1	0	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	Nc1cccc2ccncc12	mol4326	Nc1cccc2ccncc12
0.18	AttenGpKa training set	2	1	[NH3+]c1cccc2cc[nH+]cc12	Nc1cccc2cc[nH+]cc12,[NH3+]c1cccc2ccncc12	mol4326	Nc1cccc2ccncc12