pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.22000002861023	QSARToolbox	0	-1	Cc1cccc(-c2nnnn2CC(=O)O)c1	Cc1cccc(-c2nnnn2CC(=O)[O-])c1	mol25987	Cc1cccc(-c2nnnn2CC(=O)O)c1
-3.03	AttenGpKa training set	2	1	Cc1cccc(-c2n[nH+][nH+]n2CC(=O)O)c1,Cc1cccc(-c2nn[nH+]n2CC(O)=[OH+])c1,Cc1cccc(-c2[nH+][nH+]nn2CC(=O)O)c1,Cc1cccc(-c2[nH+]n[nH+]n2CC(=O)O)c1,Cc1cccc(-c2[nH+]nnn2CC(O)=[OH+])c1,Cc1cccc(-c2n[nH+]nn2CC(O)=[OH+])c1,Cc1cccc(-c2[nH+][nH+][nH+]n2CC(=O)[O-])c1	Cc1cccc(-c2nn[nH+]n2CC(=O)O)c1,Cc1cccc(-c2[nH+]nnn2CC(=O)O)c1,Cc1cccc(-c2n[nH+]nn2CC(=O)O)c1	mol25987	Cc1cccc(-c2nnnn2CC(=O)O)c1