pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.14	AttenGpKa training set	1	0	CC[NH2+]CCS/C(=N\O)C(=O)c1ccc([N+](=O)[O-])cc1	CCNCCS/C(=N\O)C(=O)c1ccc([N+](=O)[O-])cc1,CC[NH2+]CCS/C(=N\[O-])C(=O)c1ccc([N+](=O)[O-])cc1	mol31648	CCNCCS/C(=N\O)C(=O)c1ccc([N+](=O)[O-])cc1