pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.5	OCHEM	1	0	CCO[P@](=O)(O)CC(=O)N[C@H](CNC(=[OH+])[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1,CCO[P@@](O)(=[OH+])CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1,CCO[P@](=O)(O)CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=[OH+])O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1,CCO[P@](=O)(O)CC(=[OH+])N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1	CCO[P@](=O)(O)CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)O[C@H]1[C@@H]2C[C@H]3C[C@@H](C2)C[C@@H]1C3)c1ccccc1	mol21517	CCOP(=O)(O)CC(=O)N[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1