pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.62	IUPAC digitized pKa	0	-1	O=C([O-])CCCc1c[nH]c[nH+]1	O=C([O-])CCCc1c[nH]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
7.0	IUPAC digitized pKa	0	-1	O=C([O-])CCCc1c[nH]c[nH+]1	O=C([O-])CCCc1c[nH]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
7.6199999	OCHEM	0	-1	O=C([O-])CCCc1c[nH]c[nH+]1	O=C([O-])CCCc1c[nH]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
7.51	AttenGpKa training set	0	-1	O=C([O-])CCCc1c[nH]c[nH+]1	O=C([O-])CCCc1c[nH]cn1	mol5406	O=C(O)CCCc1c[nH]cn1
4.26	IUPAC digitized pKa	1	0	O=C(O)CCCc1c[nH]c[nH+]1	O=C([O-])CCCc1c[nH]c[nH+]1	mol5406	O=C(O)CCCc1c[nH]cn1
4.43	IUPAC digitized pKa	1	0	O=C(O)CCCc1c[nH]c[nH+]1	O=C([O-])CCCc1c[nH]c[nH+]1	mol5406	O=C(O)CCCc1c[nH]cn1
4.2600002	OCHEM	1	0	O=C(O)CCCc1c[nH]c[nH+]1	O=C([O-])CCCc1c[nH]c[nH+]1	mol5406	O=C(O)CCCc1c[nH]cn1
4.26000022888184	QSARToolbox	1	0	O=C(O)CCCc1c[nH]c[nH+]1	O=C([O-])CCCc1c[nH]c[nH+]1	mol5406	O=C(O)CCCc1c[nH]cn1