pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.4	Datawarrior	1	0	Brc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14842	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.40000001	OCHEM	1	0	Brc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14842	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1
0.400000005960465	QSARToolbox	1	0	Brc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1	mol14842	Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1