pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.72	OCHEM	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12	mol18267	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12
5.52	Baltruschat ChEMBL	1	0	COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12	mol18267	COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12