pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.8	OCHEM	0	-1	C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
8.2	OCHEM	0	-1	C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
7.91	OCHEM	0	-1	C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
8.0	QSARToolbox	0	-1	C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
5.5	OCHEM	1	0	CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1	C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
5.6	OCHEM	1	0	CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1	C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
6.42	AttenGpKa training set	1	0	CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1	C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	mol344	CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1