pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.47	Datawarrior	2	1	C[NH+](C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12,CN(C)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12	CN(C)CCCNc1c2ccccc2[nH+]c2c(N(C)C)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,CN(C)CCC[NH2+]c1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12	mol15603	CN(C)CCCNc1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12
6.4699998	OCHEM	2	1	C[NH+](C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12,CN(C)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12	CN(C)CCCNc1c2ccccc2[nH+]c2c(N(C)C)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,CN(C)CCC[NH2+]c1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12	mol15603	CN(C)CCCNc1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12
6.46999979019165	QSARToolbox	2	1	C[NH+](C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12,CN(C)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12	CN(C)CCCNc1c2ccccc2[nH+]c2c(N(C)C)ccc([N+](=O)[O-])c12,CN(C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12,CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12,CN(C)CCC[NH2+]c1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12	mol15603	CN(C)CCCNc1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12