pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.55	OCHEM	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
9.97	Baltruschat ChEMBL	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
7.80000019073486	QSARToolbox	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
7.37	AttenGpKa training set	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
6.28	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
6.2	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
6.15	Baltruschat ChEMBL	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
6.59999990463257	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
6.01999998092651	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
6.11	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	mol705	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21