pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.12	AttenGpKa training set	0	-1	CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol29890	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
5.42000007629395	QSARToolbox	1	0	CNn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21,CNn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	mol29890	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
5.78	AttenGpKa training set	1	0	CNn1cc(C(=O)[O-])c(=O)c2cc(F)c([NH+]3CC[NH+](C)CC3)cc21,CNn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	mol29890	CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21