pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.5	IUPAC digitized pKa	0	-1	CN(C)c1ncnc2nc[nH]c12	CN(C)c1ncnc2nc[n-]c12	mol4876	CN(C)c1ncnc2nc[nH]c12
3.83	IUPAC digitized pKa	1	0	CN(C)c1ncnc2[nH+]c[nH]c12,CN(C)c1nc[nH+]c2nc[nH]c12,C[NH+](C)c1ncnc2nc[nH]c12,CN(C)c1[nH+]cnc2nc[nH]c12	CN(C)c1ncnc2nc[nH]c12	mol4876	CN(C)c1ncnc2nc[nH]c12
3.87	Datawarrior	1	0	CN(C)c1ncnc2[nH+]c[nH]c12,CN(C)c1nc[nH+]c2nc[nH]c12,C[NH+](C)c1ncnc2nc[nH]c12,CN(C)c1[nH+]cnc2nc[nH]c12	CN(C)c1ncnc2nc[nH]c12	mol4876	CN(C)c1ncnc2nc[nH]c12
3.8699999	OCHEM	1	0	CN(C)c1ncnc2[nH+]c[nH]c12,CN(C)c1nc[nH+]c2nc[nH]c12,C[NH+](C)c1ncnc2nc[nH]c12,CN(C)c1[nH+]cnc2nc[nH]c12	CN(C)c1ncnc2nc[nH]c12	mol4876	CN(C)c1ncnc2nc[nH]c12
3.86999988555908	QSARToolbox	1	0	CN(C)c1ncnc2[nH+]c[nH]c12,CN(C)c1nc[nH+]c2nc[nH]c12,C[NH+](C)c1ncnc2nc[nH]c12,CN(C)c1[nH+]cnc2nc[nH]c12	CN(C)c1ncnc2nc[nH]c12	mol4876	CN(C)c1ncnc2nc[nH]c12