pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.8	Datawarrior	1	0	Cc1cc(-c2cc(C)[nH+][nH]2)[nH]n1	Cc1cc(-c2cc(C)n[nH]2)[nH]n1	mol12755	Cc1cc(-c2cc(C)n[nH]2)[nH]n1
2.79999995231628	QSARToolbox	1	0	Cc1cc(-c2cc(C)[nH+][nH]2)[nH]n1	Cc1cc(-c2cc(C)n[nH]2)[nH]n1	mol12755	Cc1cc(-c2cc(C)n[nH]2)[nH]n1
0.4	Datawarrior	2	1	Cc1cc(-c2cc(C)[nH+][nH]2)[nH][nH+]1	Cc1cc(-c2cc(C)[nH+][nH]2)[nH]n1	mol12755	Cc1cc(-c2cc(C)n[nH]2)[nH]n1
-0.4	AttenGpKa training set	2	1	Cc1cc(-c2cc(C)[nH+][nH]2)[nH][nH+]1	Cc1cc(-c2cc(C)[nH+][nH]2)[nH]n1	mol12755	Cc1cc(-c2cc(C)n[nH]2)[nH]n1