pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.5	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](Cc1ccccc1)C[C@@H](C)O	C[C@@H](O)CN(Cc1ccccc1)C[C@@H](C)O	mol3493	CC(O)CN(Cc1ccccc1)CC(C)O
7.2	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](Cc1ccccc1)C[C@@H](C)O	C[C@@H](O)CN(Cc1ccccc1)C[C@@H](C)O	mol3493	CC(O)CN(Cc1ccccc1)CC(C)O
6.9	IUPAC digitized pKa	1	0	C[C@@H](O)C[NH+](Cc1ccccc1)C[C@@H](C)O	C[C@@H](O)CN(Cc1ccccc1)C[C@@H](C)O	mol3493	CC(O)CN(Cc1ccccc1)CC(C)O