pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.68	IUPAC digitized pKa	1	0	CNc1nc(C)c(C)[nH+]c1C(N)=O,CNc1[nH+]c(C)c(C)nc1C(N)=O,C[NH2+]c1nc(C)c(C)nc1C(N)=O	CNc1nc(C)c(C)nc1C(N)=O	mol3980	CNc1nc(C)c(C)nc1C(N)=O
2.6800000667572	QSARToolbox	1	0	CNc1nc(C)c(C)[nH+]c1C(N)=O,CNc1[nH+]c(C)c(C)nc1C(N)=O,C[NH2+]c1nc(C)c(C)nc1C(N)=O	CNc1nc(C)c(C)nc1C(N)=O	mol3980	CNc1nc(C)c(C)nc1C(N)=O
2.7	AttenGpKa training set	1	0	CNc1nc(C)c(C)[nH+]c1C(N)=O,CNc1[nH+]c(C)c(C)nc1C(N)=O,C[NH2+]c1nc(C)c(C)nc1C(N)=O	CNc1nc(C)c(C)nc1C(N)=O	mol3980	CNc1nc(C)c(C)nc1C(N)=O