pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.96	IUPAC digitized pKa	0	-1	c1ncc2[nH]nnc2n1	c1ncc2[n-]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
4.9	IUPAC digitized pKa	0	-1	c1ncc2[nH]nnc2n1	c1ncc2[n-]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
4.89	IUPAC digitized pKa	0	-1	c1ncc2[nH]nnc2n1	c1ncc2[n-]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
4.88	Datawarrior	0	-1	c1ncc2[nH]nnc2n1	c1ncc2[n-]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
4.8800001	OCHEM	0	-1	c1ncc2[nH]nnc2n1	c1ncc2[n-]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
4.86999988555908	QSARToolbox	0	-1	c1ncc2[nH]nnc2n1	c1ncc2[n-]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
2.03	IUPAC digitized pKa	1	0	c1ncc2[nH][nH+]nc2n1,c1ncc2[nH]n[nH+]c2n1,c1nc2nn[nH]c2c[nH+]1,c1ncc2[nH]nnc2[nH+]1	c1ncc2[nH]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
2.1	IUPAC digitized pKa	1	0	c1ncc2[nH][nH+]nc2n1,c1ncc2[nH]n[nH+]c2n1,c1nc2nn[nH]c2c[nH+]1,c1ncc2[nH]nnc2[nH+]1	c1ncc2[nH]nnc2n1	mol4970	c1ncc2[nH]nnc2n1
2.11999988555908	QSARToolbox	1	0	c1ncc2[nH][nH+]nc2n1,c1ncc2[nH]n[nH+]c2n1,c1nc2nn[nH]c2c[nH+]1,c1ncc2[nH]nnc2[nH+]1	c1ncc2[nH]nnc2n1	mol4970	c1ncc2[nH]nnc2n1