pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.26	AttenGpKa training set	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(=N)c3c[nH+]c([NH3+])s3)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+])c3c[nH+]c(N)s3)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+])c3cnc([NH3+])s3)C(=O)N12,CC(C)OC(=O)O[C@@H](C)OC(=O)C1=C(COC(=[OH+])N(C)C)CS[C@@H]2[C@H](NC(=O)C(=[NH2+])c3cnc(N)s3)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)c3cnc([NH3+])s3)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+])c3cnc(N)s3)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)c3c[nH+]c(N)s3)C(=O)N12	mol30177	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)c3cnc(N)s3)C(=O)N12