pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.59	AttenGpKa training set	0	-1	CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol29946	CCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1
9.86	AttenGpKa training set	0	-1	CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol29946	CCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1
3.85	AttenGpKa training set	1	0	CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol29946	CCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1
6.19	AttenGpKa training set	1	0	CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	mol29946	CCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1