pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.8	AttenGpKa training set	0	-1	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,[NH3+]c1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1	Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1	mol29832	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
2.29	AttenGpKa training set	1	0	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)[nH+]c2c(=O)[nH]1,Nc1nc2ncc(C[NH2+]c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,Nc1nc2[nH+]cc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,[NH3+]c1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,Nc1[nH]c(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH+]1	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1,[NH3+]c1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1	mol29832	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
8.14	AttenGpKa training set	-1	-2	Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1	Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[n-]1	mol29832	Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1