pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.5	Baltruschat ChEMBL	1	0	CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)[C@H](Sc3n[nH+]nn3C)S(=O)(=O)[C@H]12,CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)[C@H](Sc3[nH+]nnn3C)S(=O)(=O)[C@H]12,CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3[nH+]nnn3C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12,CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3n[nH+]nn3C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12,CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nn[nH+]n3C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12	CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)[C@H](Sc3nnnn3C)S(=O)(=O)[C@H]12	mol19511	CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)C(Sc3nnnn3C)S(=O)(=O)[C@H]12