pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.8	OCHEM	1	0	C[C@](Cc1c[nH]c2ccccc12)(NC(=[OH+])O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)C(=O)NC[C@@H](NC(=O)C[P@@](C)(=O)O)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(=[OH+])NC[C@@H](NC(=O)C[P@@](C)(=O)O)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)C[P@](C)(O)=[OH+])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(=[OH+])C[P@@](C)(=O)O)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)C[P@@](C)(=O)O)c1ccccc1	mol21511	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CP(C)(=O)O)c1ccccc1