pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.25	QSARToolbox	0	-1	NC(=[NH2+])NOCC[C@H](N)C(=O)[O-],N=C(N)NOCC[C@H]([NH3+])C(=O)[O-]	N=C(N)NOCC[C@H](N)C(=O)[O-]	mol29340	N=C(N)NOCCC(N)C(=O)O
6.59999990463257	QSARToolbox	1	0	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-]	NC(=[NH2+])NOCC[C@H](N)C(=O)[O-],N=C(N)NOCC[C@H]([NH3+])C(=O)[O-]	mol29340	N=C(N)NOCCC(N)C(=O)O
7.4	AttenGpKa training set	1	0	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-]	NC(=[NH2+])NOCC[C@H](N)C(=O)[O-],N=C(N)NOCC[C@H]([NH3+])C(=O)[O-]	mol29340	N=C(N)NOCCC(N)C(=O)O
2.5	OCHEM	2	1	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)O	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-]	mol29340	N=C(N)NOCCC(N)C(=O)O
2.09999990463257	QSARToolbox	2	1	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)O	NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-]	mol29340	N=C(N)NOCCC(N)C(=O)O