pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.326	IUPAC digitized pKa	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1
4.35	IUPAC digitized pKa	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1
4.26	Hunt	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1
4.3899998664856	QSARToolbox	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1
4.28999996185303	QSARToolbox	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1
4.29	AttenGpKa training set	1	0	Nc1ncc2nccnc2[nH+]1,[NH3+]c1ncc2nccnc2n1,Nc1nc2nccnc2c[nH+]1,Nc1ncc2[nH+]ccnc2n1,Nc1ncc2ncc[nH+]c2n1	Nc1ncc2nccnc2n1	mol1848	Nc1ncc2nccnc2n1