pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.1999998	OCHEM	0	-1	CCC=CCc1[nH+]ccn1[C@@H](C(=O)[O-])C(C)(C)S	CCC=CCc1nccn1[C@@H](C(=O)[O-])C(C)(C)S	mol32496	CCC=CCc1nccn1C(C(=O)O)C(C)(C)S
2.0	OCHEM	1	0	CCC=CCc1[nH+]ccn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1nccn1[C@@H](C(O)=[OH+])C(C)(C)S	CCC=CCc1[nH+]ccn1[C@@H](C(=O)[O-])C(C)(C)S	mol32496	CCC=CCc1nccn1C(C(=O)O)C(C)(C)S