pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.1	AttenGpKa training set	0	-1	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	mol30016	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
4.6	AttenGpKa training set	1	0	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2SC1	mol30016	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1