pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.5	IUPAC digitized pKa	0	-1	NC(N)=[NH+]CCC[C@@H](N)C(=O)[O-],NC(N)=NCCC[C@@H]([NH3+])C(=O)[O-]	NC(N)=NCCC[C@@H](N)C(=O)[O-]	mol9832	NC(N)=NCCCC(N)C(=O)O
9.36	IUPAC digitized pKa	1	0	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-]	NC(N)=[NH+]CCC[C@@H](N)C(=O)[O-],NC(N)=NCCC[C@@H]([NH3+])C(=O)[O-]	mol9832	NC(N)=NCCCC(N)C(=O)O
9.1	OCHEM	1	0	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-]	NC(N)=[NH+]CCC[C@@H](N)C(=O)[O-],NC(N)=NCCC[C@@H]([NH3+])C(=O)[O-]	mol9832	NC(N)=NCCCC(N)C(=O)O
2.06	OCHEM	2	1	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-]	mol9832	NC(N)=NCCCC(N)C(=O)O
2.17000007629395	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-]	mol9832	NC(N)=NCCCC(N)C(=O)O
1.79999995231628	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-]	mol9832	NC(N)=NCCCC(N)C(=O)O
2.02999997138977	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-]	mol9832	NC(N)=NCCCC(N)C(=O)O
1.82000005245209	QSARToolbox	2	1	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)O	NC(N)=[NH+]CCC[C@@H]([NH3+])C(=O)[O-]	mol9832	NC(N)=NCCCC(N)C(=O)O
13.2	OCHEM	-1	-2	NC(N)=NCCC[C@@H](N)C(=O)[O-]	[NH-]C(N)=NCCC[C@@H](N)C(=O)[O-]	mol9832	NC(N)=NCCCC(N)C(=O)O