pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.02	OCHEM	0	-1	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	[NH-]S(=O)(=O)/N=C(\N)CCSCc1csc(N=C(N)N)n1	mol16286	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
6.56	OCHEM	1	0	NC(N)=[NH+]c1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	mol16286	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
7.1	Baltruschat ChEMBL	1	0	NC(N)=[NH+]c1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	mol16286	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
6.84	AttenGpKa training set	1	0	NC(N)=[NH+]c1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1	mol16286	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
11.32	AttenGpKa training set	-1	-2	[NH-]S(=O)(=O)/N=C(\N)CCSCc1csc(N=C(N)N)n1	[NH-]C([NH-])=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1,[NH-]C(N)=Nc1nc(CSCC/C(N)=N/S([NH-])(=O)=O)cs1,[NH-]C(N)=Nc1nc(CSCC/C([NH-])=N/S(N)(=O)=O)cs1	mol16286	NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1