pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.21	IUPAC digitized pKa	0	-1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[n-]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
9.2	Datawarrior	0	-1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[n-]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
9.1999998	OCHEM	0	-1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[n-]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
3.97	IUPAC digitized pKa	1	0	Nc1nc2nc(-c3ccccc3)[nH]c2c[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)nc2[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)[nH+]c2n1,[NH3+]c1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
3.98	Datawarrior	1	0	Nc1nc2nc(-c3ccccc3)[nH]c2c[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)nc2[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)[nH+]c2n1,[NH3+]c1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1
3.98000001907349	QSARToolbox	1	0	Nc1nc2nc(-c3ccccc3)[nH]c2c[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)nc2[nH+]1,Nc1ncc2[nH]c(-c3ccccc3)[nH+]c2n1,[NH3+]c1ncc2[nH]c(-c3ccccc3)nc2n1	Nc1ncc2[nH]c(-c3ccccc3)nc2n1	mol4855	Nc1ncc2[nH]c(-c3ccccc3)nc2n1