pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.831	IUPAC digitized pKa	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
2.483	IUPAC digitized pKa	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
2.629	IUPAC digitized pKa	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.021	IUPAC digitized pKa	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.196	IUPAC digitized pKa	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.351	IUPAC digitized pKa	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.33	Datawarrior	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.3299999	OCHEM	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.28	Hunt	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.3	OCHEM	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
2.82999992370605	QSARToolbox	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
3.32999992370605	QSARToolbox	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
2.83100008964539	QSARToolbox	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C
2.83	AttenGpKa training set	0	-1	Cc1cc2ccccc2c(C(=O)O)c1C	Cc1cc2ccccc2c(C(=O)[O-])c1C	mol1894	Cc1cc2ccccc2c(C(=O)O)c1C