pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.86000001430511	QSARToolbox	2	1	COc1cncc([NH2+]/C(=C/[N+](=O)[O-])[NH2+][C@@H](C)C(C)(C)C)c1	COc1c[nH+]cc(N/C(=C/[N+](=O)[O-])N[C@@H](C)C(C)(C)C)c1,COc1cncc([NH2+]/C(=C/[N+](=O)[O-])N[C@@H](C)C(C)(C)C)c1,COc1cncc(N/C(=C/[N+](=O)[O-])[NH2+][C@@H](C)C(C)(C)C)c1	mol34876	COc1cncc(N/C(=C/[N+](=O)[O-])N[C@@H](C)C(C)(C)C)c1