pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.33	OCHEM	0	-1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
8.3	OCHEM	0	-1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
8.31	OCHEM	0	-1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
8.0	Baltruschat ChEMBL	0	-1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
8.273333333	AttenGpKa training set	0	-1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
0.0	Baltruschat ChEMBL	1	0	O=C1NC(=[OH+])NC1(c1ccccc1)c1ccccc1	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
13.7	AttenGpKa training set	-1	-2	O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1,O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1	O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)[N-]1	mol12029	O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1