pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.5	IUPAC digitized pKa	0	-1	Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)N2CCO	Cn1c([O-])nc2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)N2CCO	mol8222	Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2CCO
-0.2	IUPAC digitized pKa	2	1	Cn1c(O)nc2c(c1=O)[NH+]=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO,Cn1c(O)[nH+]c2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO	Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)[NH+]2CCO,Cn1c(O)[nH+]c2c(c1=O)N=C(c1ccccc1)[C@H](c1ccccc1)N2CCO,Cn1c(O)nc2c(c1=O)[NH+]=C(c1ccccc1)[C@H](c1ccccc1)N2CCO	mol8222	Cn1c(O)nc2c(c1=O)N=C(c1ccccc1)C(c1ccccc1)N2CCO