pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.9	IUPAC digitized pKa	1	0	CCc1ncc2ccccc2[nH+]1,CCc1nc2ccccc2c[nH+]1	CCc1ncc2ccccc2n1	mol7901	CCc1ncc2ccccc2n1
2.90000009536743	QSARToolbox	1	0	CCc1ncc2ccccc2[nH+]1,CCc1nc2ccccc2c[nH+]1	CCc1ncc2ccccc2n1	mol7901	CCc1ncc2ccccc2n1
4.5	QSARToolbox	1	0	CCc1ncc2ccccc2[nH+]1,CCc1nc2ccccc2c[nH+]1	CCc1ncc2ccccc2n1	mol7901	CCc1ncc2ccccc2n1
4.51	AttenGpKa training set	1	0	CCc1ncc2ccccc2[nH+]1,CCc1nc2ccccc2c[nH+]1	CCc1ncc2ccccc2n1	mol7901	CCc1ncc2ccccc2n1