pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.8	Baltruschat ChEMBL	1	0	N[C@@H](Cc1ccccc1)C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol16722	N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
6.3	Baltruschat ChEMBL	2	1	[NH3+][C@@H](Cc1ccccc1)C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	N[C@@H](Cc1ccccc1)C(=O)NC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol16722	N[C@@H](Cc1ccccc1)C(=O)NC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1