pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.96000003814697	QSARToolbox	2	1	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc([NH3+])[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc([NH3+])[nH+]3)[C@H]2SC1	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc([NH3+])n3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3csc(N)n3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)[nH+]3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1	mol38474	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3csc(N)n3)[C@H]2SC1