pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.71	Datawarrior	0	-1	CN(C)Cc1cc(Br)ccc1O,C[NH+](C)Cc1cc(Br)ccc1[O-]	CN(C)Cc1cc(Br)ccc1[O-]	mol12693	CN(C)Cc1cc(Br)ccc1O
10.62	AttenGpKa training set	0	-1	CN(C)Cc1cc(Br)ccc1O,C[NH+](C)Cc1cc(Br)ccc1[O-]	CN(C)Cc1cc(Br)ccc1[O-]	mol12693	CN(C)Cc1cc(Br)ccc1O
7.58	Datawarrior	1	0	C[NH+](C)Cc1cc(Br)ccc1O	CN(C)Cc1cc(Br)ccc1O,C[NH+](C)Cc1cc(Br)ccc1[O-]	mol12693	CN(C)Cc1cc(Br)ccc1O
7.5799999	OCHEM	1	0	C[NH+](C)Cc1cc(Br)ccc1O	CN(C)Cc1cc(Br)ccc1O,C[NH+](C)Cc1cc(Br)ccc1[O-]	mol12693	CN(C)Cc1cc(Br)ccc1O