pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.4	Baltruschat ChEMBL	1	0	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+])CCP(=O)(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)CCP(O)(O)=[OH+])c1ccccc1,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)CCP(=O)(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)CCP(=O)(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)CCP(=O)(O)O)c1ccccc1	mol16170	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCP(=O)(O)O)c1ccccc1
7.8	Baltruschat ChEMBL	-1	-2	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)CCP(=O)([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)CCP(=O)([O-])[O-])c1ccccc1	mol16170	C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCP(=O)(O)O)c1ccccc1