pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.89	IUPAC digitized pKa	0	-1	OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)[C@@H]1c1ccccc1	[O-]c1nc(O)nc2c1N=C(c1ccccc1)[C@H](c1ccccc1)N2CCO,[O-]c1nc(O)c2c(n1)N(CCO)[C@@H](c1ccccc1)C(c1ccccc1)=N2	mol8145	OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1
-0.13	IUPAC digitized pKa	1	0	OCC[NH+]1c2nc(O)nc(O)c2N=C(c2ccccc2)[C@@H]1c1ccccc1,OCCN1c2[nH+]c(O)nc(O)c2N=C(c2ccccc2)[C@@H]1c1ccccc1,OCCN1c2nc(O)[nH+]c(O)c2N=C(c2ccccc2)[C@@H]1c1ccccc1	OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)[C@@H]1c1ccccc1	mol8145	OCCN1c2nc(O)nc(O)c2N=C(c2ccccc2)C1c1ccccc1