pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.6	Baltruschat ChEMBL	2	1	O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1	O=C(NS(=O)(=O)c1ccc(N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1,O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CC[NH+](Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1	mol17658	O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1