pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.38	AttenGpKa training set	1	0	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1	CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1	mol30082	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1
1.96	AttenGpKa training set	2	1	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3c[nH+]c([NH3+])s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c([NH3+])s3)[C@H]2SC1	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3c[nH+]c(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=[NH2+])c3cnc(N)s3)[C@H]2SC1,CN(C)C(=[OH+])OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=[OH+])[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=[OH+])C(=N)c3cnc(N)s3)[C@H]2SC1,CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc([NH3+])s3)[C@H]2SC1	mol30082	CN(C)C(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=N)c3cnc(N)s3)[C@H]2SC1