pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.08999991416931	QSARToolbox	0	-1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc([NH3+])n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)n1	mol37100	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1
10.5600004196167	QSARToolbox	-1	-2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)n1	CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(C)CS[C@H]12)c1csc(N)n1	mol37100	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1