pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.4	AvLiLuMoVe	1	0	Cn1nnnc1SC[C@@H]1CS[C@@H]2C(=[NH+]C(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,Cn1nn[nH+]c1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,Cn1n[nH+]nc1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,Cn1[nH+]nnc1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	Cn1nnnc1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)O	mol3061	Cn1nnnc1SCC1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2C1C(=O)O