pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.92	OCHEM	0	-1	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12	COc1cc([N-]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12	mol18276	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12
9.5	Baltruschat ChEMBL	0	-1	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12	COc1cc([N-]S(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12	mol18276	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12
7.36	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([NH3+])ccc12,COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc(N)ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(N)ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12	mol18276	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(N)ccc12