pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.48	Datawarrior	0	-1	CCCCOc1ccc(C(=O)O)cc1	CCCCOc1ccc(C(=O)[O-])cc1	mol13210	CCCCOc1ccc(C(=O)O)cc1
4.48000001907349	QSARToolbox	0	-1	CCCCOc1ccc(C(=O)O)cc1	CCCCOc1ccc(C(=O)[O-])cc1	mol13210	CCCCOc1ccc(C(=O)O)cc1
4.53000020980835	QSARToolbox	0	-1	CCCCOc1ccc(C(=O)O)cc1	CCCCOc1ccc(C(=O)[O-])cc1	mol13210	CCCCOc1ccc(C(=O)O)cc1
4.53	AttenGpKa training set	0	-1	CCCCOc1ccc(C(=O)O)cc1	CCCCOc1ccc(C(=O)[O-])cc1	mol13210	CCCCOc1ccc(C(=O)O)cc1