pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.34	Baltruschat ChEMBL	1	0	CN1C=CN([C@H]2NC(C(F)(F)F)=C[NH+]2c2ccc(S(N)(=O)=O)cc2)C=C1,C[NH+]1C=CN([C@H]2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1,CN1C=C[NH+]([C@H]2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1,CN1C=CN([C@H]2[NH2+]C(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1,CN1C=CN([C@H]2NC(C(F)(F)F)=CN2c2ccc(S([NH3+])(=O)=O)cc2)C=C1	CN1C=CN([C@H]2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1	mol17015	CN1C=CN(C2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1