pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.58	Datawarrior	0	-1	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)[O-])cc12	Cc1c(Cn2ccnc2)sc2ccc(C(=O)[O-])cc12	mol15532	Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12
6.5799999	OCHEM	0	-1	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)[O-])cc12	Cc1c(Cn2ccnc2)sc2ccc(C(=O)[O-])cc12	mol15532	Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12
6.57999992370606	QSARToolbox	0	-1	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)[O-])cc12	Cc1c(Cn2ccnc2)sc2ccc(C(=O)[O-])cc12	mol15532	Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12
3.82	Datawarrior	1	0	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)O)cc12	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)[O-])cc12	mol15532	Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12
3.8199999	OCHEM	1	0	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)O)cc12	Cc1c(Cn2cc[nH+]c2)sc2ccc(C(=O)[O-])cc12	mol15532	Cc1c(Cn2ccnc2)sc2ccc(C(=O)O)cc12