pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.04	Datawarrior	0	-1	Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)[O-])ccc12	Cc1c(Cn2ccnc2)sc2cc(C(=O)[O-])ccc12	mol15531	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12
6.03999996185303	QSARToolbox	0	-1	Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)[O-])ccc12	Cc1c(Cn2ccnc2)sc2cc(C(=O)[O-])ccc12	mol15531	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12
3.59	Datawarrior	1	0	Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)O)ccc12	Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)[O-])ccc12	mol15531	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12
3.5899999	OCHEM	1	0	Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)O)ccc12	Cc1c(Cn2cc[nH+]c2)sc2cc(C(=O)[O-])ccc12	mol15531	Cc1c(Cn2ccnc2)sc2cc(C(=O)O)ccc12