pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.08	Datawarrior	0	-1	Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)[O-])cc12	Cc1c(Cn2ccnc2)oc2ccc(C(=O)[O-])cc12	mol15542	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12
6.0799999	OCHEM	0	-1	Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)[O-])cc12	Cc1c(Cn2ccnc2)oc2ccc(C(=O)[O-])cc12	mol15542	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12
3.91	Datawarrior	1	0	Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)O)cc12	Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)[O-])cc12	mol15542	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12
3.9100001	OCHEM	1	0	Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)O)cc12	Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)[O-])cc12	mol15542	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12
3.91000008583069	QSARToolbox	1	0	Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)O)cc12	Cc1c(Cn2cc[nH+]c2)oc2ccc(C(=O)[O-])cc12	mol15542	Cc1c(Cn2ccnc2)oc2ccc(C(=O)O)cc12