pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.9	AttenGpKa training set	2	1	CCCC[C@H](CC)C[NH+]1C[NH+](C[C@@H](CC)CCCC)CC(C)(N)C1,CCCC[C@H](CC)CN1C[NH+](C[C@@H](CC)CCCC)CC(C)([NH3+])C1	CCCC[C@H](CC)CN1CN(C[C@@H](CC)CCCC)CC(C)([NH3+])C1,CCCC[C@H](CC)CN1C[NH+](C[C@@H](CC)CCCC)CC(C)(N)C1	mol29902	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1