pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.97	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc([O-])c2[nH+]cccc12,O=[N+]([O-])c1ccc(O)c2ncccc12	O=[N+]([O-])c1ccc([O-])c2ncccc12	mol13409	O=[N+]([O-])c1ccc(O)c2ncccc12
3.68	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc([O-])c2[nH+]cccc12,O=[N+]([O-])c1ccc(O)c2ncccc12	O=[N+]([O-])c1ccc([O-])c2ncccc12	mol13409	O=[N+]([O-])c1ccc(O)c2ncccc12
2.88	Datawarrior	1	0	O=[N+]([O-])c1ccc(O)c2[nH+]cccc12	O=[N+]([O-])c1ccc([O-])c2[nH+]cccc12,O=[N+]([O-])c1ccc(O)c2ncccc12	mol13409	O=[N+]([O-])c1ccc(O)c2ncccc12
2.8800001	OCHEM	1	0	O=[N+]([O-])c1ccc(O)c2[nH+]cccc12	O=[N+]([O-])c1ccc([O-])c2[nH+]cccc12,O=[N+]([O-])c1ccc(O)c2ncccc12	mol13409	O=[N+]([O-])c1ccc(O)c2ncccc12
0.0	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ccc(O)c2[nH+]cccc12	O=[N+]([O-])c1ccc([O-])c2[nH+]cccc12,O=[N+]([O-])c1ccc(O)c2ncccc12	mol13409	O=[N+]([O-])c1ccc(O)c2ncccc12
2.88000011444092	QSARToolbox	1	0	O=[N+]([O-])c1ccc(O)c2[nH+]cccc12	O=[N+]([O-])c1ccc([O-])c2[nH+]cccc12,O=[N+]([O-])c1ccc(O)c2ncccc12	mol13409	O=[N+]([O-])c1ccc(O)c2ncccc12