pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.32	Datawarrior	0	-1	Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)[O-])cc12	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)[O-])cc12	mol14712	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12
6.3200002	OCHEM	0	-1	Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)[O-])cc12	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)[O-])cc12	mol14712	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12
4.08	Datawarrior	1	0	Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)O)cc12	Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)[O-])cc12	mol14712	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12
4.0799999	OCHEM	1	0	Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)O)cc12	Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)[O-])cc12	mol14712	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12
4.07999992370606	QSARToolbox	1	0	Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)O)cc12	Cc1c(Cn2cc[nH+]c2)n(C)c2ccc(C(=O)[O-])cc12	mol14712	Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12