pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.12	AttenGpKa training set	1	0	[NH2+]=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-],N=C1N(Cc2ccc(Cl)[nH+]c2)CCN1[N+](=O)[O-]	N=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-]	mol29671	N=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-]
1.56	AttenGpKa training set	2	1	[NH2+]=C1N(Cc2ccc(Cl)[nH+]c2)CCN1[N+](=O)[O-]	[NH2+]=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-],N=C1N(Cc2ccc(Cl)[nH+]c2)CCN1[N+](=O)[O-]	mol29671	N=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-]