pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.5	IUPAC digitized pKa	1	0	O=C(NCC(=O)[C@@]1(C(=O)O)CCCC[NH2+]1)c1ccccc1	O=C(NCC(=O)[C@@]1(C(=O)[O-])CCCC[NH2+]1)c1ccccc1	mol12040	O=C(NCC(=O)C1(C(=O)O)CCCCN1)c1ccccc1