pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.05	AttenGpKa training set	-1	-2	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)NCc1ccccc1	N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[N-]C(=S)NCc1ccccc1,N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=S)NCc1ccccc1	mol27637	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)NCc1ccccc1