pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.01	Datawarrior	0	-1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	[O-]c1ccccc1CN1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
11.3000001907349	QSARToolbox	0	-1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	[O-]c1ccccc1CN1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
11.3100004196167	QSARToolbox	0	-1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	[O-]c1ccccc1CN1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
8.6	Datawarrior	1	0	Oc1ccccc1C[NH+]1CCCCC1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
8.86999988555908	QSARToolbox	1	0	Oc1ccccc1C[NH+]1CCCCC1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1
8.23	AttenGpKa training set	1	0	Oc1ccccc1C[NH+]1CCCCC1	Oc1ccccc1CN1CCCCC1,[O-]c1ccccc1C[NH+]1CCCCC1	mol13429	Oc1ccccc1CN1CCCCC1