pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.6	IUPAC digitized pKa	0	-1	Cc1cccc(NCC(=O)O)c1,Cc1cccc([NH2+]CC(=O)[O-])c1	Cc1cccc(NCC(=O)[O-])c1	mol5452	Cc1cccc(NCC(=O)O)c1
4.49	AttenGpKa training set	0	-1	Cc1cccc(NCC(=O)O)c1,Cc1cccc([NH2+]CC(=O)[O-])c1	Cc1cccc(NCC(=O)[O-])c1	mol5452	Cc1cccc(NCC(=O)O)c1
1.89	IUPAC digitized pKa	1	0	Cc1cccc([NH2+]CC(=O)O)c1	Cc1cccc(NCC(=O)O)c1,Cc1cccc([NH2+]CC(=O)[O-])c1	mol5452	Cc1cccc(NCC(=O)O)c1