pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.13	Datawarrior	0	-1	Oc1cc2nc(c1)COCCOCCSCCOCCOC2	[O-]c1cc2nc(c1)COCCOCCSCCOCCOC2	mol15100	Oc1cc2nc(c1)COCCOCCSCCOCCOC2
10.1300001144409	QSARToolbox	0	-1	Oc1cc2nc(c1)COCCOCCSCCOCCOC2	[O-]c1cc2nc(c1)COCCOCCSCCOCCOC2	mol15100	Oc1cc2nc(c1)COCCOCCSCCOCCOC2