pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.6999998092651	QSARToolbox	2	1	COc1ccccc1[NH2+]/N=C1\C(=[OH+])C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1N/[NH+]=C1\C(=[OH+])C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1[NH2+]/[NH+]=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21	COc1ccccc1N/N=C1\C(=[OH+])C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1[NH2+]/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1N/[NH+]=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21,COc1ccccc1[NH2+]/[NH+]=C1\C(=O)C=Cc2cc(S(=O)(=O)[O-])ccc21	mol37921	COc1ccccc1N/N=C1\C(=O)C=Cc2cc(S(=O)(=O)O)ccc21