pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.1	AttenGpKa training set	0	-1	CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NC(=O)C[C@H](N)C(=O)[O-],CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H]([NH3+])C(=O)[O-]	CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H]([NH3+])C(=O)[O-],CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)[O-]	mol29490	CC(=O)NC(CS)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O