pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.30999994277954	QSARToolbox	0	-1	O=C(O)Cn1nnc(-c2ccccc2)n1	O=C([O-])Cn1nnc(-c2ccccc2)n1	mol25505	O=C(O)Cn1nnc(-c2ccccc2)n1
-4.13	AttenGpKa training set	1	0	O=C(O)Cn1nnc(-c2ccccc2)[nH+]1,O=C(O)Cn1nc(-c2ccccc2)n[nH+]1,O=C(O)Cn1n[nH+]c(-c2ccccc2)n1	O=C(O)Cn1nnc(-c2ccccc2)n1	mol25505	O=C(O)Cn1nnc(-c2ccccc2)n1