pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	OCHEM	2	1	C[NH2+][C@@H]1CC[NH+](c2cc(C(F)F)nc(N)n2)C1,C[NH2+][C@@H]1CCN(c2cc(C(F)F)[nH+]c(N)n2)C1,C[NH2+][C@@H]1CCN(c2cc(C(F)F)nc([NH3+])n2)C1,C[NH2+][C@@H]1CCN(c2cc(C(F)F)nc(N)[nH+]2)C1	C[NH2+][C@@H]1CCN(c2cc(C(F)F)nc(N)n2)C1,CN[C@@H]1CCN(c2cc(C(F)F)nc([NH3+])n2)C1,CN[C@@H]1CC[NH+](c2cc(C(F)F)nc(N)n2)C1	mol19960	CN[C@@H]1CCN(c2cc(C(F)F)nc(N)n2)C1