pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.35	IUPAC digitized pKa	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
2.75	IUPAC digitized pKa	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
2.52	Datawarrior	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
2.51999998092651	QSARToolbox	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
2.44000005722046	QSARToolbox	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
2.34999990463257	QSARToolbox	1	0	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	Cc1ncnc2ccccc12	mol4640	Cc1ncnc2ccccc12
-4.40000009536743	QSARToolbox	2	1	Cc1[nH+]c[nH+]c2ccccc12	Cc1nc[nH+]c2ccccc12,Cc1[nH+]cnc2ccccc12	mol4640	Cc1ncnc2ccccc12