pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.04	IUPAC digitized pKa	1	0	CNc1[nH+]c(C)nc2nc[nH]c12,CNc1nc(C)[nH+]c2nc[nH]c12,CNc1nc(C)nc2[nH+]c[nH]c12,C[NH2+]c1nc(C)nc2nc[nH]c12	CNc1nc(C)nc2nc[nH]c12	mol4902	CNc1nc(C)nc2nc[nH]c12
5.08	Datawarrior	1	0	CNc1[nH+]c(C)nc2nc[nH]c12,CNc1nc(C)[nH+]c2nc[nH]c12,CNc1nc(C)nc2[nH+]c[nH]c12,C[NH2+]c1nc(C)nc2nc[nH]c12	CNc1nc(C)nc2nc[nH]c12	mol4902	CNc1nc(C)nc2nc[nH]c12
5.0799999	OCHEM	1	0	CNc1[nH+]c(C)nc2nc[nH]c12,CNc1nc(C)[nH+]c2nc[nH]c12,CNc1nc(C)nc2[nH+]c[nH]c12,C[NH2+]c1nc(C)nc2nc[nH]c12	CNc1nc(C)nc2nc[nH]c12	mol4902	CNc1nc(C)nc2nc[nH]c12
5.07999992370606	QSARToolbox	1	0	CNc1[nH+]c(C)nc2nc[nH]c12,CNc1nc(C)[nH+]c2nc[nH]c12,CNc1nc(C)nc2[nH+]c[nH]c12,C[NH2+]c1nc(C)nc2nc[nH]c12	CNc1nc(C)nc2nc[nH]c12	mol4902	CNc1nc(C)nc2nc[nH]c12