pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.77	Baltruschat ChEMBL	0	-1	C/C(=N\N=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1	C/C(=N\N=C(/S)N/N=C(\[S-])Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\N=C(/[S-])N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\N=C(/S)[N-]/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1	mol18253	C/C(=N\N=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1
3.87	Baltruschat ChEMBL	1	0	C/C(=N\N=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1cccc[nH+]1,C/C(=[NH+]\N=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\[NH+]=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1,C/C(=N\N=C(/S)N/[NH+]=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1	C/C(=N\N=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1	mol18253	C/C(=N\N=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1