pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-1.9	AttenGpKa training set	1	0	CCN(CC)C(=[OH+])c1c(C(=O)O)ccc2cccc(C(=O)O)c12,CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(O)=[OH+])c12,CCN(CC)C(=O)c1c(C(O)=[OH+])ccc2cccc(C(=O)O)c12	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)O)c12	mol23233	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)O)c12
4.27	AttenGpKa training set	-1	-2	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)[O-])c12,CCN(CC)C(=O)c1c(C(=O)[O-])ccc2cccc(C(=O)O)c12	CCN(CC)C(=O)c1c(C(=O)[O-])ccc2cccc(C(=O)[O-])c12	mol23233	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)O)c12
3.45	AttenGpKa training set	-1	-2	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)[O-])c12,CCN(CC)C(=O)c1c(C(=O)[O-])ccc2cccc(C(=O)O)c12	CCN(CC)C(=O)c1c(C(=O)[O-])ccc2cccc(C(=O)[O-])c12	mol23233	CCN(CC)C(=O)c1c(C(=O)O)ccc2cccc(C(=O)O)c12