pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.0	OCHEM	0	-1	Nc1nc(=O)c2ncn(COCCO)c2[nH]1	Nc1nc(=O)c2ncn(COCCO)c2[n-]1	mol2582	Nc1nc(=O)c2ncn(COCCO)c2[nH]1
9.23	AttenGpKa training set	0	-1	Nc1nc(=O)c2ncn(COCCO)c2[nH]1	Nc1nc(=O)c2ncn(COCCO)c2[n-]1	mol2582	Nc1nc(=O)c2ncn(COCCO)c2[nH]1
2.16	OCHEM	1	0	Nc1nc(=O)c2[nH+]cn(COCCO)c2[nH]1,[NH3+]c1nc(=O)c2ncn(COCCO)c2[nH]1,Nc1[nH]c2c(ncn2COCCO)c(=O)[nH+]1	Nc1nc(=O)c2ncn(COCCO)c2[nH]1	mol2582	Nc1nc(=O)c2ncn(COCCO)c2[nH]1
2.2	Jensen	1	0	Nc1nc(=O)c2[nH+]cn(COCCO)c2[nH]1,[NH3+]c1nc(=O)c2ncn(COCCO)c2[nH]1,Nc1[nH]c2c(ncn2COCCO)c(=O)[nH+]1	Nc1nc(=O)c2ncn(COCCO)c2[nH]1	mol2582	Nc1nc(=O)c2ncn(COCCO)c2[nH]1
2.34	AttenGpKa training set	1	0	Nc1nc(=O)c2[nH+]cn(COCCO)c2[nH]1,[NH3+]c1nc(=O)c2ncn(COCCO)c2[nH]1,Nc1[nH]c2c(ncn2COCCO)c(=O)[nH+]1	Nc1nc(=O)c2ncn(COCCO)c2[nH]1	mol2582	Nc1nc(=O)c2ncn(COCCO)c2[nH]1