pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.63000011444092	QSARToolbox	1	0	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@@H]2SC1	CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@@H]2SC1	mol38583	CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1