pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.38	OCHEM	1	0	C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	mol147	CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
9.31	OCHEM	1	0	C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	mol147	CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
9.5	Baltruschat ChEMBL	1	0	C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	mol147	CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
9.72	Baltruschat ChEMBL	1	0	C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	mol147	CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
9.2	Baltruschat ChEMBL	1	0	C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	mol147	CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
9.7	Baltruschat ChEMBL	1	0	C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	mol147	CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21