pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.19	IUPAC digitized pKa	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
6.2	Datawarrior	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
6.1999998	OCHEM	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
6.19000005722046	QSARToolbox	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
6.19999980926514	QSARToolbox	1	0	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	Nc1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1
1.13	AttenGpKa training set	2	1	[NH3+]c1ccc2cc[nH+]cc2c1	Nc1ccc2cc[nH+]cc2c1,[NH3+]c1ccc2ccncc2c1	mol4325	Nc1ccc2ccncc2c1