pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.4	Datawarrior	1	0	[NH3+]c1cccc(-c2nc3ccccc3s2)c1,Nc1cccc(-c2[nH+]c3ccccc3s2)c1	Nc1cccc(-c2nc3ccccc3s2)c1	mol14494	Nc1cccc(-c2nc3ccccc3s2)c1
3.4000001	OCHEM	1	0	[NH3+]c1cccc(-c2nc3ccccc3s2)c1,Nc1cccc(-c2[nH+]c3ccccc3s2)c1	Nc1cccc(-c2nc3ccccc3s2)c1	mol14494	Nc1cccc(-c2nc3ccccc3s2)c1
0.07	Datawarrior	2	1	[NH3+]c1cccc(-c2[nH+]c3ccccc3s2)c1	[NH3+]c1cccc(-c2nc3ccccc3s2)c1,Nc1cccc(-c2[nH+]c3ccccc3s2)c1	mol14494	Nc1cccc(-c2nc3ccccc3s2)c1
0.0700000002980232	QSARToolbox	2	1	[NH3+]c1cccc(-c2[nH+]c3ccccc3s2)c1	[NH3+]c1cccc(-c2nc3ccccc3s2)c1,Nc1cccc(-c2[nH+]c3ccccc3s2)c1	mol14494	Nc1cccc(-c2nc3ccccc3s2)c1