pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.13	IUPAC digitized pKa	1	0	Nc1cnc2[nH+]cncc2n1,Nc1cnc2ncncc2[nH+]1,[NH3+]c1cnc2ncncc2n1,Nc1c[nH+]c2ncncc2n1,Nc1cnc2nc[nH+]cc2n1	Nc1cnc2ncncc2n1	mol4708	Nc1cnc2ncncc2n1
4.15000009536743	QSARToolbox	1	0	Nc1cnc2[nH+]cncc2n1,Nc1cnc2ncncc2[nH+]1,[NH3+]c1cnc2ncncc2n1,Nc1c[nH+]c2ncncc2n1,Nc1cnc2nc[nH+]cc2n1	Nc1cnc2ncncc2n1	mol4708	Nc1cnc2ncncc2n1
4.15	AttenGpKa training set	1	0	Nc1cnc2[nH+]cncc2n1,Nc1cnc2ncncc2[nH+]1,[NH3+]c1cnc2ncncc2n1,Nc1c[nH+]c2ncncc2n1,Nc1cnc2nc[nH+]cc2n1	Nc1cnc2ncncc2n1	mol4708	Nc1cnc2ncncc2n1