pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.2	Baltruschat ChEMBL	0	-1	CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)S1	CC1=CN(c2ccc(S([NH-])(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)S1	mol17013	CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(N2C=CN(C)C=C2)S1