pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.99	Datawarrior	2	1	C[NH+](C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12,C[NH+](C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12	CN(C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12,C[NH+](C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12,CN(C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12	mol14729	CN(C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12
6.9899998	OCHEM	2	1	C[NH+](C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12,C[NH+](C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12	CN(C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12,C[NH+](C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12,CN(C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12	mol14729	CN(C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12
6.98999977111816	QSARToolbox	2	1	C[NH+](C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12,C[NH+](C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12	CN(C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12,C[NH+](C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12,CN(C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12	mol14729	CN(C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12