pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.2	Datawarrior	0	-1	CN(C)CCc1c[nH]c2ccc(O)cc12,C[NH+](C)CCc1c[nH]c2ccc([O-])cc12	CN(C)CCc1c[nH]c2ccc([O-])cc12	mol15739	CN(C)CCc1c[nH]c2ccc(O)cc12
9.73	Datawarrior	0	-1	CN(C)CCc1c[nH]c2ccc(O)cc12,C[NH+](C)CCc1c[nH]c2ccc([O-])cc12	CN(C)CCc1c[nH]c2ccc([O-])cc12	mol15739	CN(C)CCc1c[nH]c2ccc(O)cc12
11.1999998092651	QSARToolbox	0	-1	CN(C)CCc1c[nH]c2ccc(O)cc12,C[NH+](C)CCc1c[nH]c2ccc([O-])cc12	CN(C)CCc1c[nH]c2ccc([O-])cc12	mol15739	CN(C)CCc1c[nH]c2ccc(O)cc12
9.80000019073486	QSARToolbox	0	-1	CN(C)CCc1c[nH]c2ccc(O)cc12,C[NH+](C)CCc1c[nH]c2ccc([O-])cc12	CN(C)CCc1c[nH]c2ccc([O-])cc12	mol15739	CN(C)CCc1c[nH]c2ccc(O)cc12
9.8	AttenGpKa training set	0	-1	CN(C)CCc1c[nH]c2ccc(O)cc12,C[NH+](C)CCc1c[nH]c2ccc([O-])cc12	CN(C)CCc1c[nH]c2ccc([O-])cc12	mol15739	CN(C)CCc1c[nH]c2ccc(O)cc12