pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.22	OCHEM	2	1	CNc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12,CNc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12	CNc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,CNc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,CNc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12,C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12	mol18081	CNc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12
4.21999979019165	QSARToolbox	2	1	CNc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)ccnc12,C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12,CNc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc[nH+]c12	CNc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)ccnc12,CNc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc[nH+]c12,CNc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12,C[NH2+]c1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12	mol18081	CNc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12