pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
15.34	Datawarrior	0	-1	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	COc1ccc2c3c([n-]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
15.3400001525879	QSARToolbox	0	-1	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	COc1ccc2c3c([n-]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
9.72	Datawarrior	1	0	COc1ccc2c3c([nH]c2c1)C(C)=[NH+]CC3	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
9.7200003	OCHEM	1	0	COc1ccc2c3c([nH]c2c1)C(C)=[NH+]CC3	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
4.34999990463257	QSARToolbox	1	0	COc1ccc2c3c([nH]c2c1)C(C)=[NH+]CC3	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3
10.0	AttenGpKa training set	1	0	COc1ccc2c3c([nH]c2c1)C(C)=[NH+]CC3	COc1ccc2c3c([nH]c2c1)C(C)=NCC3	mol14504	COc1ccc2c3c([nH]c2c1)C(C)=NCC3