pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.55	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cc2ccc[nH+]c2c2ncccc12,O=[N+]([O-])c1cc2cccnc2c2[nH+]cccc12	O=[N+]([O-])c1cc2cccnc2c2ncccc12	mol5102	O=[N+]([O-])c1cc2cccnc2c2ncccc12
3.33	IUPAC digitized pKa	1	0	O=[N+]([O-])c1cc2ccc[nH+]c2c2ncccc12,O=[N+]([O-])c1cc2cccnc2c2[nH+]cccc12	O=[N+]([O-])c1cc2cccnc2c2ncccc12	mol5102	O=[N+]([O-])c1cc2cccnc2c2ncccc12
3.32999992370605	QSARToolbox	1	0	O=[N+]([O-])c1cc2ccc[nH+]c2c2ncccc12,O=[N+]([O-])c1cc2cccnc2c2[nH+]cccc12	O=[N+]([O-])c1cc2cccnc2c2ncccc12	mol5102	O=[N+]([O-])c1cc2cccnc2c2ncccc12
3.23000001907349	QSARToolbox	1	0	O=[N+]([O-])c1cc2ccc[nH+]c2c2ncccc12,O=[N+]([O-])c1cc2cccnc2c2[nH+]cccc12	O=[N+]([O-])c1cc2cccnc2c2ncccc12	mol5102	O=[N+]([O-])c1cc2cccnc2c2ncccc12
3.21	AttenGpKa training set	1	0	O=[N+]([O-])c1cc2ccc[nH+]c2c2ncccc12,O=[N+]([O-])c1cc2cccnc2c2[nH+]cccc12	O=[N+]([O-])c1cc2cccnc2c2ncccc12	mol5102	O=[N+]([O-])c1cc2cccnc2c2ncccc12