pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.89999961853027	QSARToolbox	0	-1	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=[N-])N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)[N-][C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C,COc1cc(C)c(S(=O)(=O)[N-][C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C	mol36701	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N2CCOCC2)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C