pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.7	OCHEM	0	-1	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1n[nH]c(=O)[nH]1)c1ccccc1	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1n[n-]c(=O)[nH]1)c1ccccc1,C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)CSc1n[nH]c(=O)[n-]1)c1ccccc1	mol21514	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1n[nH]c(=O)[nH]1)c1ccccc1