pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.48	AttenGpKa training set	0	-1	Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1	Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1,Nc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1	mol29703	Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
2.73	AttenGpKa training set	0	-1	Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1,[NH3+]c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1	Nc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)[O-])cc1,Nc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)O)cc1	mol29703	Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1