pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.8	Datawarrior	1	0	CCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3259	CCCCCCCCCCCCN(CC(C)O)CC(C)O
7.8000002	OCHEM	1	0	CCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3259	CCCCCCCCCCCCN(CC(C)O)CC(C)O
6.2	OCHEM	1	0	CCCCCCCCCCCC[NH+](C[C@@H](C)O)C[C@@H](C)O	CCCCCCCCCCCCN(C[C@@H](C)O)C[C@@H](C)O	mol3259	CCCCCCCCCCCCN(CC(C)O)CC(C)O