pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.5	OCHEM	2	1	C[NH2+][C@@H]1CCN(c2cc(N)nc([NH2+]C(C)C)c2)C1,C[NH2+][C@@H]1CCN(c2cc([NH3+])nc(NC(C)C)c2)C1,C[NH2+][C@@H]1CCN(c2cc(N)[nH+]c(NC(C)C)c2)C1	CN[C@@H]1CC[NH+](c2cc(N)nc(NC(C)C)c2)C1,CN[C@@H]1CCN(c2cc([NH3+])nc(NC(C)C)c2)C1,CN[C@@H]1CCN(c2cc(N)nc([NH2+]C(C)C)c2)C1,CN[C@@H]1CCN(c2cc(N)[nH+]c(NC(C)C)c2)C1,C[NH2+][C@@H]1CCN(c2cc(N)nc(NC(C)C)c2)C1	mol19951	CN[C@@H]1CCN(c2cc(N)nc(NC(C)C)c2)C1