pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.48	IUPAC digitized pKa	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
10.5	IUPAC digitized pKa	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
13.18	IUPAC digitized pKa	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
13.8	OCHEM	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
11.8999996185303	QSARToolbox	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
13.3999996185303	QSARToolbox	0	-1	Cc1nc2ccccc2[nH]1	Cc1nc2ccccc2[n-]1	mol4524	Cc1nc2ccccc2[nH]1
6.19	IUPAC digitized pKa	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.17	IUPAC digitized pKa	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.15	IUPAC digitized pKa	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
5.7	IUPAC digitized pKa	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.96	IUPAC digitized pKa	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.29	IUPAC digitized pKa	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.18	IUPAC digitized pKa	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.3	Datawarrior	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.1	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.3000002	OCHEM	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.2	OCHEM	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.22	Baltruschat ChEMBL	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.19000005722046	QSARToolbox	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1
6.51999998092651	QSARToolbox	1	0	Cc1[nH]c2ccccc2[nH+]1	Cc1nc2ccccc2[nH]1	mol4524	Cc1nc2ccccc2[nH]1