pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.25	AttenGpKa training set	0	-1	Nc1c(C(=O)O)ncn1CC(=O)O,Nc1c(C(=O)[O-])[nH+]cn1CC(=O)O,[NH3+]c1c(C(=O)[O-])ncn1CC(=O)O,Nc1c(C(=O)O)[nH+]cn1CC(=O)[O-],[NH3+]c1c(C(=O)O)ncn1CC(=O)[O-]	[NH3+]c1c(C(=O)[O-])ncn1CC(=O)[O-],Nc1c(C(=O)[O-])ncn1CC(=O)O,Nc1c(C(=O)[O-])[nH+]cn1CC(=O)[O-],Nc1c(C(=O)O)ncn1CC(=O)[O-]	mol25456	Nc1c(C(=O)O)ncn1CC(=O)O
6.62	AttenGpKa training set	-1	-2	[NH3+]c1c(C(=O)[O-])ncn1CC(=O)[O-],Nc1c(C(=O)[O-])ncn1CC(=O)O,Nc1c(C(=O)[O-])[nH+]cn1CC(=O)[O-],Nc1c(C(=O)O)ncn1CC(=O)[O-]	Nc1c(C(=O)[O-])ncn1CC(=O)[O-]	mol25456	Nc1c(C(=O)O)ncn1CC(=O)O
6.83	AttenGpKa training set	-1	-2	[NH3+]c1c(C(=O)[O-])ncn1CC(=O)[O-],Nc1c(C(=O)[O-])ncn1CC(=O)O,Nc1c(C(=O)[O-])[nH+]cn1CC(=O)[O-],Nc1c(C(=O)O)ncn1CC(=O)[O-]	Nc1c(C(=O)[O-])ncn1CC(=O)[O-]	mol25456	Nc1c(C(=O)O)ncn1CC(=O)O