pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.12	OCHEM	0	-1	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,CCn1cc(C(=O)[O-])c(=O)c2ccc(C)[nH+]c21	CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21	mol46	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
6.01	OCHEM	0	-1	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,CCn1cc(C(=O)[O-])c(=O)c2ccc(C)[nH+]c21	CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21	mol46	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
6.13000011444092	QSARToolbox	0	-1	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,CCn1cc(C(=O)[O-])c(=O)c2ccc(C)[nH+]c21	CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21	mol46	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
6.153333333	AttenGpKa training set	0	-1	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,CCn1cc(C(=O)[O-])c(=O)c2ccc(C)[nH+]c21	CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21	mol46	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21