pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.68	Baltruschat ChEMBL	2	1	CC(C)(C)Nc1nc(NC(C)(C)C)[nH+]c([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CC(C)(C)[NH2+]c1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]C(C)(C)C)n1,CC(C)(C)Nc1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc([NH2+]C(C)(C)C)n1,CC(C)(C)Nc1nc([NH2+]c2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)[nH+]1	CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)[nH+]1,CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc([NH2+]C(C)(C)C)n1,CC(C)(C)Nc1nc(NC(C)(C)C)nc([NH2+]c2ccc([N+](=O)[O-])cc2)n1,CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)[nH+]c(NC(C)(C)C)n1	mol17859	CC(C)(C)Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(NC(C)(C)C)n1