pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.13	AttenGpKa training set	0	-1	OC(O)(c1ccccc1)n1ccnc1	[O-]C(O)(c1ccccc1)n1ccnc1,[O-]C([O-])(c1ccccc1)n1cc[nH+]c1	mol25932	OC(O)(c1ccccc1)n1ccnc1
9.73	AttenGpKa training set	0	-1	OC(O)(c1ccccc1)n1ccnc1	[O-]C(O)(c1ccccc1)n1ccnc1,[O-]C([O-])(c1ccccc1)n1cc[nH+]c1	mol25932	OC(O)(c1ccccc1)n1ccnc1
7.05	AttenGpKa training set	1	0	OC(O)(c1ccccc1)n1cc[nH+]c1	OC(O)(c1ccccc1)n1ccnc1	mol25932	OC(O)(c1ccccc1)n1ccnc1
5.8	AttenGpKa training set	1	0	OC(O)(c1ccccc1)n1cc[nH+]c1	OC(O)(c1ccccc1)n1ccnc1	mol25932	OC(O)(c1ccccc1)n1ccnc1
14.64	AttenGpKa training set	-1	-2	[O-]C(O)(c1ccccc1)n1ccnc1,[O-]C([O-])(c1ccccc1)n1cc[nH+]c1	[O-]C([O-])(c1ccccc1)n1ccnc1	mol25932	OC(O)(c1ccccc1)n1ccnc1