pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.58	Baltruschat ChEMBL	2	1	COc1cc(NS(=O)(=O)CCCC[NH3+])ccc1[NH2+]c1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(=O)(=O)CCCC[NH3+])ccc1Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12	COc1cc(NS(=O)(=O)CCCC[NH3+])ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(=O)(=O)CCCCN)ccc1[NH2+]c1c2ccccc2nc2cc([N+](=O)[O-])ccc12,COc1cc(NS(=O)(=O)CCCCN)ccc1Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12	mol17677	COc1cc(NS(=O)(=O)CCCCN)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc12