pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.2	Baltruschat ChEMBL	2	1	[NH3+]CC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	NCC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CCCNC(=O)C[NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18813	NCC(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
7.0	Baltruschat ChEMBL	2	1	[NH3+]CC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	NCC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CCCNC(=O)C[NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18813	NCC(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1
7.7	Baltruschat ChEMBL	2	1	[NH3+]CC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	NCC(=O)NCCC[C@H]([NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1,N[C@@H](CCCNC(=O)C[NH3+])C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1	mol18813	NCC(=O)NCCC[C@H](N)C(=O)Nc1ccc(C#Cc2c(F)c(F)nc(F)c2F)cc1