pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.29	IUPAC digitized pKa	1	0	C[NH+](C)c1cnc2ncncc2n1,CN(C)c1c[nH+]c2ncncc2n1,CN(C)c1cnc2nc[nH+]cc2n1,CN(C)c1cnc2ncncc2[nH+]1,CN(C)c1cnc2[nH+]cncc2n1	CN(C)c1cnc2ncncc2n1	mol4799	CN(C)c1cnc2ncncc2n1
4.30999994277954	QSARToolbox	1	0	C[NH+](C)c1cnc2ncncc2n1,CN(C)c1c[nH+]c2ncncc2n1,CN(C)c1cnc2nc[nH+]cc2n1,CN(C)c1cnc2ncncc2[nH+]1,CN(C)c1cnc2[nH+]cncc2n1	CN(C)c1cnc2ncncc2n1	mol4799	CN(C)c1cnc2ncncc2n1
4.31	AttenGpKa training set	1	0	C[NH+](C)c1cnc2ncncc2n1,CN(C)c1c[nH+]c2ncncc2n1,CN(C)c1cnc2nc[nH+]cc2n1,CN(C)c1cnc2ncncc2[nH+]1,CN(C)c1cnc2[nH+]cncc2n1	CN(C)c1cnc2ncncc2n1	mol4799	CN(C)c1cnc2ncncc2n1