pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.55	Datawarrior	0	-1	O=C([O-])CCc1c[nH]c[nH+]1	O=C([O-])CCc1c[nH]cn1	mol12978	O=C(O)CCc1c[nH]cn1
7.5500002	OCHEM	0	-1	O=C([O-])CCc1c[nH]c[nH+]1	O=C([O-])CCc1c[nH]cn1	mol12978	O=C(O)CCc1c[nH]cn1
7.55000019073486	QSARToolbox	0	-1	O=C([O-])CCc1c[nH]c[nH+]1	O=C([O-])CCc1c[nH]cn1	mol12978	O=C(O)CCc1c[nH]cn1
7.56	AttenGpKa training set	0	-1	O=C([O-])CCc1c[nH]c[nH+]1	O=C([O-])CCc1c[nH]cn1	mol12978	O=C(O)CCc1c[nH]cn1
4.0	Datawarrior	1	0	O=C(O)CCc1c[nH]c[nH+]1	O=C([O-])CCc1c[nH]c[nH+]1	mol12978	O=C(O)CCc1c[nH]cn1
3.88000011444092	QSARToolbox	1	0	O=C(O)CCc1c[nH]c[nH+]1	O=C([O-])CCc1c[nH]c[nH+]1	mol12978	O=C(O)CCc1c[nH]cn1