pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.9	Datawarrior	0	-1	CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)O)C1=O	CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)[O-])C1=O	mol15002	CC(C)=CCC1C(=O)C(CC=C(C)C)(CC=C(C)C)C(O)(C(=O)O)C1=O
3.9000001	OCHEM	0	-1	CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)O)C1=O	CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)[O-])C1=O	mol15002	CC(C)=CCC1C(=O)C(CC=C(C)C)(CC=C(C)C)C(O)(C(=O)O)C1=O
9.7	Datawarrior	-2	-3	CC(C)=CC[C-]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@](O)(C(=O)[O-])C1=O,CC(C)=CC[C@H]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@]([O-])(C(=O)[O-])C1=O,CC(C)=CC[C-]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@]([O-])(C(=O)O)C1=O	CC(C)=CC[C-]1C(=O)C(CC=C(C)C)(CC=C(C)C)[C@@]([O-])(C(=O)[O-])C1=O	mol15002	CC(C)=CCC1C(=O)C(CC=C(C)C)(CC=C(C)C)C(O)(C(=O)O)C1=O