pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.42	IUPAC digitized pKa	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.69	IUPAC digitized pKa	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.27	IUPAC digitized pKa	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.46	Datawarrior	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.345	OCHEM	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.46000003814697	QSARToolbox	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.30000019073486	QSARToolbox	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.42000007629395	QSARToolbox	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
5.26999998092651	QSARToolbox	1	0	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	Nc1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
0.97	Datawarrior	2	1	[NH3+]c1cccc2[nH+]cccc12	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
0.97000002861023	QSARToolbox	2	1	[NH3+]c1cccc2[nH+]cccc12	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
0.170000001788139	QSARToolbox	2	1	[NH3+]c1cccc2[nH+]cccc12	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	mol4349	Nc1cccc2ncccc12
0.73	AttenGpKa training set	2	1	[NH3+]c1cccc2[nH+]cccc12	Nc1cccc2[nH+]cccc12,[NH3+]c1cccc2ncccc12	mol4349	Nc1cccc2ncccc12