pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.39	Datawarrior	1	0	Cc1cc(C)n(Cc2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(Cc2cc(C)n(C)n2)[nH+]1	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1	mol15694	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1
3.3900001	OCHEM	1	0	Cc1cc(C)n(Cc2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(Cc2cc(C)n(C)n2)[nH+]1	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1	mol15694	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1
3.39000010490417	QSARToolbox	1	0	Cc1cc(C)n(Cc2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(Cc2cc(C)n(C)n2)[nH+]1	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1	mol15694	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1
0.6	Datawarrior	2	1	Cc1cc(C)n(Cc2cc(C)n(C)[nH+]2)[nH+]1	Cc1cc(C)n(Cc2cc(C)n(C)[nH+]2)n1,Cc1cc(C)n(Cc2cc(C)n(C)n2)[nH+]1	mol15694	Cc1cc(C)n(Cc2cc(C)n(C)n2)n1