pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
15.6	Datawarrior	0	-1	COc1ccc2c3c([nH]c2c1)[C@H](C)NCC3	COc1ccc2c3c([n-]c2c1)[C@H](C)NCC3	mol14505	COc1ccc2c3c([nH]c2c1)C(C)NCC3
15.6000003814697	QSARToolbox	0	-1	COc1ccc2c3c([nH]c2c1)[C@H](C)NCC3	COc1ccc2c3c([n-]c2c1)[C@H](C)NCC3	mol14505	COc1ccc2c3c([nH]c2c1)C(C)NCC3