pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.57	IUPAC digitized pKa	0	-1	O=C1N=C(O)N=C(O)[C@@]1(CCN1CCOCC1)c1ccccc1,O=C1N=C([O-])N=C(O)[C@@]1(CC[NH+]1CCOCC1)c1ccccc1,O=C1N=C(O)N=C([O-])[C@@]1(CC[NH+]1CCOCC1)c1ccccc1	O=C1N=C(O)N=C([O-])[C@@]1(CCN1CCOCC1)c1ccccc1,O=C1N=C([O-])N=C(O)[C@@]1(CCN1CCOCC1)c1ccccc1	mol7330	O=C1N=C(O)N=C(O)C1(CCN1CCOCC1)c1ccccc1
5.56	IUPAC digitized pKa	1	0	O=C1N=C(O)N=C(O)[C@@]1(CC[NH+]1CCOCC1)c1ccccc1	O=C1N=C(O)N=C(O)[C@@]1(CCN1CCOCC1)c1ccccc1,O=C1N=C([O-])N=C(O)[C@@]1(CC[NH+]1CCOCC1)c1ccccc1,O=C1N=C(O)N=C([O-])[C@@]1(CC[NH+]1CCOCC1)c1ccccc1	mol7330	O=C1N=C(O)N=C(O)C1(CCN1CCOCC1)c1ccccc1