pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.0	Datawarrior	1	0	Nc1ccc(-c2[nH+]c3ccccc3s2)cc1,[NH3+]c1ccc(-c2nc3ccccc3s2)cc1	Nc1ccc(-c2nc3ccccc3s2)cc1	mol14496	Nc1ccc(-c2nc3ccccc3s2)cc1
0.1	Datawarrior	2	1	[NH3+]c1ccc(-c2[nH+]c3ccccc3s2)cc1	Nc1ccc(-c2[nH+]c3ccccc3s2)cc1,[NH3+]c1ccc(-c2nc3ccccc3s2)cc1	mol14496	Nc1ccc(-c2nc3ccccc3s2)cc1
0.100000001490116	QSARToolbox	2	1	[NH3+]c1ccc(-c2[nH+]c3ccccc3s2)cc1	Nc1ccc(-c2[nH+]c3ccccc3s2)cc1,[NH3+]c1ccc(-c2nc3ccccc3s2)cc1	mol14496	Nc1ccc(-c2nc3ccccc3s2)cc1