pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.9	Baltruschat ChEMBL	1	0	COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H]([NH2+]Cc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F	COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F	mol18396	COC[C@@H](Oc1cc(C[C@@H]2C[S@@+]([O-])C[C@H](NCc3cc(CC(C)(C)C)on3)[C@H]2O)cc(F)c1N)C(F)(F)F