pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.04	Datawarrior	0	-1	[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	NCC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	mol14659	NCC(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)O
2.91	Datawarrior	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	mol14659	NCC(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)O
2.9100001	OCHEM	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	mol14659	NCC(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)O
2.91000008583069	QSARToolbox	1	0	[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)O	[NH3+]CC(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	mol14659	NCC(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)O