pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.72	Organic Oxygen Acids and Nitrogen Bases	0	-1	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	mol29	CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
3.73	OCHEM	0	-1	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	mol29	CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
3.72000002861023	QSARToolbox	0	-1	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	mol29	CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
3.73000001907349	QSARToolbox	0	-1	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	mol29	CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
3.595	AttenGpKa training set	0	-1	C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	C[C@H](C(=O)[O-])N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1	mol29	CC(C(=O)O)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1