pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.14	AttenGpKa training set	2	1	CO/[NH+]=C(\C(=O)N[C@@H]1C(=[OH+])N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/[NH+]=C(\C(=[OH+])N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=[OH+])N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=[OH+])CS[C@H]12)c1ccco1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=[OH+])CS[C@H]12)c1ccco1	CO/N=C(\C(=[OH+])N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=[OH+])CS[C@H]12)c1ccco1,CO/[NH+]=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)N[C@@H]1C(=[OH+])N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1	mol30039	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
11.3	AttenGpKa training set	-1	-2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC([NH-])=O)CS[C@H]12)c1ccco1,CO/N=C(\C(=O)[N-][C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@H]12)c1ccco1	mol30039	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1