pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.7	OCHEM	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
9.0	OCHEM	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
8.8	OCHEM	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
8.51	OCHEM	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
8.38000011444092	QSARToolbox	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
8.51000022888184	QSARToolbox	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
8.45	AttenGpKa training set	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
4.4	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.54	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.05	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.23	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.3	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.324	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.21999979019165	QSARToolbox	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
5.0	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6.25	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
2.08	Baltruschat ChEMBL	2	1	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CC[NH2+]CC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)cc21	mol48	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21