pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.77	IUPAC digitized pKa	0	-1	CN(C)c1nc2ncncc2[nH]1	CN(C)c1nc2ncncc2[n-]1	mol4877	CN(C)c1nc2ncncc2[nH]1
9.73	Datawarrior	0	-1	CN(C)c1nc2ncncc2[nH]1	CN(C)c1nc2ncncc2[n-]1	mol4877	CN(C)c1nc2ncncc2[nH]1
9.7299995	OCHEM	0	-1	CN(C)c1nc2ncncc2[nH]1	CN(C)c1nc2ncncc2[n-]1	mol4877	CN(C)c1nc2ncncc2[nH]1
4.75	IUPAC digitized pKa	1	0	CN(C)c1nc2nc[nH+]cc2[nH]1,CN(C)c1[nH]c2cncnc2[nH+]1,C[NH+](C)c1nc2ncncc2[nH]1,CN(C)c1nc2[nH+]cncc2[nH]1	CN(C)c1nc2ncncc2[nH]1	mol4877	CN(C)c1nc2ncncc2[nH]1
4.8	Datawarrior	1	0	CN(C)c1nc2nc[nH+]cc2[nH]1,CN(C)c1[nH]c2cncnc2[nH+]1,C[NH+](C)c1nc2ncncc2[nH]1,CN(C)c1nc2[nH+]cncc2[nH]1	CN(C)c1nc2ncncc2[nH]1	mol4877	CN(C)c1nc2ncncc2[nH]1
4.8000002	OCHEM	1	0	CN(C)c1nc2nc[nH+]cc2[nH]1,CN(C)c1[nH]c2cncnc2[nH+]1,C[NH+](C)c1nc2ncncc2[nH]1,CN(C)c1nc2[nH+]cncc2[nH]1	CN(C)c1nc2ncncc2[nH]1	mol4877	CN(C)c1nc2ncncc2[nH]1
4.80000019073486	QSARToolbox	1	0	CN(C)c1nc2nc[nH+]cc2[nH]1,CN(C)c1[nH]c2cncnc2[nH+]1,C[NH+](C)c1nc2ncncc2[nH]1,CN(C)c1nc2[nH+]cncc2[nH]1	CN(C)c1nc2ncncc2[nH]1	mol4877	CN(C)c1nc2ncncc2[nH]1