pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.1	AttenGpKa training set	1	0	CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)[nH+]1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc([NH3+])n1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1	mol30141	CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCC4)CSC12)c1csc(N)n1