pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.73	Baltruschat ChEMBL	2	1	[O-][S@+](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cc[nH+]1)c1[nH]c2cscc2[nH+]1	[O-][S@+](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)cc[nH+]1)c1nc2cscc2[nH]1,[O-][S@+](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn1)c1[nH]c2cscc2[nH+]1	mol20637	[O-][S+](Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccn1)c1nc2cscc2[nH]1