pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.1	AttenGpKa training set	-1	-2	CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[NH+]c2ccc(C(=O)[O-])cc21,CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(C(=O)O)cc21,CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(C(=O)[O-])cc21	CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(C(=O)[O-])cc21	mol26573	CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(C(=O)O)cc21