pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.13	IUPAC digitized pKa	1	0	Cc1ccc2nc[nH+]cc2c1,Cc1ccc2[nH+]cncc2c1	Cc1ccc2ncncc2c1	mol4642	Cc1ccc2ncncc2c1
3.39000010490417	QSARToolbox	1	0	Cc1ccc2nc[nH+]cc2c1,Cc1ccc2[nH+]cncc2c1	Cc1ccc2ncncc2c1	mol4642	Cc1ccc2ncncc2c1
2.13000011444092	QSARToolbox	1	0	Cc1ccc2nc[nH+]cc2c1,Cc1ccc2[nH+]cncc2c1	Cc1ccc2ncncc2c1	mol4642	Cc1ccc2ncncc2c1
3.41	AttenGpKa training set	1	0	Cc1ccc2nc[nH+]cc2c1,Cc1ccc2[nH+]cncc2c1	Cc1ccc2ncncc2c1	mol4642	Cc1ccc2ncncc2c1