pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.098	IUPAC digitized pKa	0	-1	COc1cc(N)ccc1C(=O)O,COc1cc([NH3+])ccc1C(=O)[O-]	COc1cc(N)ccc1C(=O)[O-]	mol8470	COc1cc(N)ccc1C(=O)O
5.1	OCHEM	0	-1	COc1cc(N)ccc1C(=O)O,COc1cc([NH3+])ccc1C(=O)[O-]	COc1cc(N)ccc1C(=O)[O-]	mol8470	COc1cc(N)ccc1C(=O)O
5.04	OCHEM	0	-1	COc1cc(N)ccc1C(=O)O,COc1cc([NH3+])ccc1C(=O)[O-]	COc1cc(N)ccc1C(=O)[O-]	mol8470	COc1cc(N)ccc1C(=O)O
5.3	AttenGpKa training set	0	-1	COc1cc(N)ccc1C(=O)O,COc1cc([NH3+])ccc1C(=O)[O-]	COc1cc(N)ccc1C(=O)[O-]	mol8470	COc1cc(N)ccc1C(=O)O
1.801	IUPAC digitized pKa	1	0	COc1cc([NH3+])ccc1C(=O)O	COc1cc(N)ccc1C(=O)O,COc1cc([NH3+])ccc1C(=O)[O-]	mol8470	COc1cc(N)ccc1C(=O)O
1.95	AttenGpKa training set	1	0	COc1cc([NH3+])ccc1C(=O)O	COc1cc(N)ccc1C(=O)O,COc1cc([NH3+])ccc1C(=O)[O-]	mol8470	COc1cc(N)ccc1C(=O)O