pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.25999999046326	QSARToolbox	2	1	CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc([NH3+])n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc([NH3+])[nH+]3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc(N)[nH+]3)C(=O)N12	CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)[nH+]3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc([NH3+])n3)C(=O)N12,CC(C)OC(=O)O[C@H](C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3csc(N)n3)C(=O)N12	mol38469	CC(C)OC(=O)OC(C)OC(=O)C1=C(COC(=O)N(C)C)CS[C@@H]2[C@H](NC(=O)C(=N)c3csc(N)n3)C(=O)N12