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)NCCCC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(N)=[NH2+])cc2)C(=O)N2CCCCC2)c(C)c1C	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)[O-])C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C	mol37055	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C