pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.7	Baltruschat ChEMBL	0	-1	CN/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1	CN/C(=C\[N+](=O)[O-])[N-]c1ccc(-c2csc(N=C(N)N)n2)cc1,C[N-]/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1	mol21364	CN/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1
6.2	Baltruschat ChEMBL	2	1	C[NH2+]/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc([NH+]=C(N)N)n2)cc1,CN/C(=C\[N+](=O)[O-])[NH2+]c1ccc(-c2csc([NH+]=C(N)N)n2)cc1	C[NH2+]/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1,CN/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc([NH+]=C(N)N)n2)cc1	mol21364	CN/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1