pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.8	Baltruschat ChEMBL	0	-1	COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	COC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl	mol20226	COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
1.8	Baltruschat ChEMBL	2	1	COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2[nH+]ccs2)=[NH+][C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2[nH+]ccs2)=N[C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2nccs2)=[NH+][C@H]1c1ccc(F)cc1Cl	COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2[nH+]ccs2)=N[C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl,COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=[NH+][C@H]1c1ccc(F)cc1Cl	mol20226	COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl