pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.0	QSARToolbox	1	0	CC/C=C/Cc1[nH+]ccn1[C@@H](C(=O)O)C(C)(C)S,CC/C=C/Cc1nccn1[C@@H](C(O)=[OH+])C(C)(C)S	CC/C=C/Cc1[nH+]ccn1[C@@H](C(=O)[O-])C(C)(C)S	mol37244	CC/C=C/Cc1nccn1[C@@H](C(=O)O)C(C)(C)S