pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.47	Datawarrior	1	0	C[NH+](C)CCc1c[nH]c2cccc(O)c12	CN(C)CCc1c[nH]c2cccc(O)c12,C[NH+](C)CCc1c[nH]c2cccc([O-])c12	mol15740	CN(C)CCc1c[nH]c2cccc(O)c12
8.47000026702881	QSARToolbox	1	0	C[NH+](C)CCc1c[nH]c2cccc(O)c12	CN(C)CCc1c[nH]c2cccc(O)c12,C[NH+](C)CCc1c[nH]c2cccc([O-])c12	mol15740	CN(C)CCc1c[nH]c2cccc(O)c12