pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.77	IUPAC digitized pKa	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12
3.02	IUPAC digitized pKa	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12
2.895	OCHEM	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12
2.76999998092651	QSARToolbox	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12
3.20000004768372	QSARToolbox	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12
3.07	AttenGpKa training set	1	0	CCc1nc[nH+]c2ccccc12,CCc1[nH+]cnc2ccccc12	CCc1ncnc2ccccc12	mol7902	CCc1ncnc2ccccc12