pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.68	Datawarrior	0	-1	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21	O=C1[N-]C(=O)c2cc([N+](=O)[O-])ccc21	mol13384	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21
8.6800003	OCHEM	0	-1	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21	O=C1[N-]C(=O)c2cc([N+](=O)[O-])ccc21	mol13384	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21
8.615	AttenGpKa training set	0	-1	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21	O=C1[N-]C(=O)c2cc([N+](=O)[O-])ccc21	mol13384	O=C1NC(=O)c2cc([N+](=O)[O-])ccc21