pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.55	IUPAC digitized pKa	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.44	IUPAC digitized pKa	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.58	IUPAC digitized pKa	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.61	IUPAC digitized pKa	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.64	OCHEM	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.59	OCHEM	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.495	OCHEM	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.54999995231628	QSARToolbox	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.44000005722046	QSARToolbox	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1
3.56	AttenGpKa training set	1	0	COC(=O)c1cccc([NH3+])c1	COC(=O)c1cccc(N)c1	mol1065	COC(=O)c1cccc(N)c1