pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.35	OCHEM	0	-1	C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc([NH3+])n3)[C@H]2SC1,C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)[nH+]3)[C@H]2SC1,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1	C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1	mol354	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1