pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.58	Datawarrior	0	-1	O=C([O-])[C@@H]1Cc2[nH]cnc2C[NH2+]1,O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1	O=C([O-])[C@@H]1Cc2[nH]cnc2CN1	mol12854	O=C(O)C1Cc2[nH]cnc2CN1
8.5799999	OCHEM	0	-1	O=C([O-])[C@@H]1Cc2[nH]cnc2C[NH2+]1,O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1	O=C([O-])[C@@H]1Cc2[nH]cnc2CN1	mol12854	O=C(O)C1Cc2[nH]cnc2CN1
4.73	Datawarrior	1	0	O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2C[NH2+]1	O=C([O-])[C@@H]1Cc2[nH]cnc2C[NH2+]1,O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1	mol12854	O=C(O)C1Cc2[nH]cnc2CN1