pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.76	OCHEM	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
8.5	QSARToolbox	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
8.8	AttenGpKa training set	0	-1	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
6.2	OCHEM	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
6.3	Baltruschat ChEMBL	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
5.05	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
6.25	AttenGpKa training set	1	0	CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)nc21,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	mol654	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21