pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.21000003814697	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-]	CSCC[C@H](N)C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
8.92000007629395	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-]	CSCC[C@H](N)C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
9.10000038146973	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-]	CSCC[C@H](N)C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
9.13000011444092	QSARToolbox	0	-1	CSCC[C@H]([NH3+])C(=O)[O-]	CSCC[C@H](N)C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
2.27999997138977	QSARToolbox	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
2.13000011444092	QSARToolbox	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
2.16000008583069	QSARToolbox	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
2.11999988555908	QSARToolbox	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-]	mol33742	CSCCC(N)C(=O)O
2.25999999046326	QSARToolbox	1	0	CSCC[C@H]([NH3+])C(=O)O	CSCC[C@H]([NH3+])C(=O)[O-]	mol33742	CSCCC(N)C(=O)O