pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.98	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol51	CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1
7.34	AvLiLuMoVe	1	0	C[C@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol51	CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1
7.16	AttenGpKa training set	1	0	C[C@H](Cc1ccc(C(C)(C)C)cc1)C[NH+]1C[C@@H](C)O[C@@H](C)C1	C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1C[C@@H](C)O[C@@H](C)C1	mol51	CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1