pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.91000008583069	QSARToolbox	0	-1	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
3.905	AttenGpKa training set	0	-1	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
2.09999990463257	QSARToolbox	1	0	CCc1c[nH+]c(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(O)=[OH+])c1,CCc1cnc(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=[OH+])N2)c(C(=O)O)c1	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
1.89	AttenGpKa training set	1	0	CCc1c[nH+]c(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(O)=[OH+])c1,CCc1cnc(C2=[NH+][C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1,CCc1cnc(C2=N[C@](C)(C(C)C)C(=[OH+])N2)c(C(=O)O)c1	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
10.0	AttenGpKa training set	-1	-2	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)[N-]2)c(C(=O)[O-])c1	mol29775	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1