pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.2	IUPAC digitized pKa	0	-1	CC(=O)c1ccc(O)c2ncccc12	CC(=O)c1ccc([O-])c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
7.75	Datawarrior	0	-1	CC(=O)c1ccc(O)c2ncccc12	CC(=O)c1ccc([O-])c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
7.62	Baltruschat ChEMBL	0	-1	CC(=O)c1ccc(O)c2ncccc12	CC(=O)c1ccc([O-])c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
8.19999980926514	QSARToolbox	0	-1	CC(=O)c1ccc(O)c2ncccc12	CC(=O)c1ccc([O-])c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.56	IUPAC digitized pKa	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.21	IUPAC digitized pKa	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.0	Datawarrior	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.385	OCHEM	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
0.0	Baltruschat ChEMBL	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.07	Baltruschat ChEMBL	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.55999994277954	QSARToolbox	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12
4.21000003814697	QSARToolbox	1	0	CC(=O)c1ccc(O)c2[nH+]cccc12	CC(=O)c1ccc(O)c2ncccc12	mol7718	CC(=O)c1ccc(O)c2ncccc12