pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.80000019073486	QSARToolbox	1	0	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=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)N[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2NC(C)=O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C	mol36703	COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)NC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)N[C@H](Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)c(C)c1C