pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.66	IUPAC digitized pKa	1	0	Nc1cccc2cc[nH+]nc12,[NH3+]c1cccc2ccnnc12,Nc1cccc2ccn[nH+]c12	Nc1cccc2ccnnc12	mol4559	Nc1cccc2ccnnc12
3.68	Datawarrior	1	0	Nc1cccc2cc[nH+]nc12,[NH3+]c1cccc2ccnnc12,Nc1cccc2ccn[nH+]c12	Nc1cccc2ccnnc12	mol4559	Nc1cccc2ccnnc12
3.6800001	OCHEM	1	0	Nc1cccc2cc[nH+]nc12,[NH3+]c1cccc2ccnnc12,Nc1cccc2ccn[nH+]c12	Nc1cccc2ccnnc12	mol4559	Nc1cccc2ccnnc12
3.6800000667572	QSARToolbox	1	0	Nc1cccc2cc[nH+]nc12,[NH3+]c1cccc2ccnnc12,Nc1cccc2ccn[nH+]c12	Nc1cccc2ccnnc12	mol4559	Nc1cccc2ccnnc12