pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.29999995231628	QSARToolbox	0	-1	CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1[nH+]c(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)S	CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)S	mol37243	CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)S
6.40000009536743	QSARToolbox	-1	-2	CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)S,CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)S,CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)S	CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)S	mol37243	CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)O)C(C)(C)S