pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.15	OCHEM	2	1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])CSc3cc[nH+]cc3)[C@H]2SC1,CC(=[OH+])OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])CSc3ccncc3)[C@H]2SC1,CC(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3cc[nH+]cc3)[C@H]2SC1	mol30037	CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1