pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.05	IUPAC digitized pKa	0	-1	Nc1nccc(S)n1,Nc1nc([S-])cc[nH+]1	Nc1nccc([S-])n1	mol7085	Nc1nccc(S)n1
8.03	AttenGpKa training set	0	-1	Nc1nccc(S)n1,Nc1nc([S-])cc[nH+]1	Nc1nccc([S-])n1	mol7085	Nc1nccc(S)n1
2.83	IUPAC digitized pKa	1	0	Nc1nc(S)cc[nH+]1,Nc1nccc(S)[nH+]1,[NH3+]c1nccc(S)n1	Nc1nccc(S)n1,Nc1nc([S-])cc[nH+]1	mol7085	Nc1nccc(S)n1
2.82999992370605	QSARToolbox	1	0	Nc1nc(S)cc[nH+]1,Nc1nccc(S)[nH+]1,[NH3+]c1nccc(S)n1	Nc1nccc(S)n1,Nc1nc([S-])cc[nH+]1	mol7085	Nc1nccc(S)n1
2.86	AttenGpKa training set	1	0	Nc1nc(S)cc[nH+]1,Nc1nccc(S)[nH+]1,[NH3+]c1nccc(S)n1	Nc1nccc(S)n1,Nc1nc([S-])cc[nH+]1	mol7085	Nc1nccc(S)n1