pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.1	AttenGpKa training set	0	-1	CC1=[NH+]CCc2c1[nH]c1cc([O-])ccc21,CC1=NCCc2c1[nH]c1cc(O)ccc21	CC1=NCCc2c1[nH]c1cc([O-])ccc21	mol26609	CC1=NCCc2c1[nH]c1cc(O)ccc21
11.5	AttenGpKa training set	0	-1	CC1=[NH+]CCc2c1[nH]c1cc([O-])ccc21,CC1=NCCc2c1[nH]c1cc(O)ccc21	CC1=NCCc2c1[nH]c1cc([O-])ccc21	mol26609	CC1=NCCc2c1[nH]c1cc(O)ccc21
10.0	AttenGpKa training set	1	0	CC1=[NH+]CCc2c1[nH]c1cc(O)ccc21	CC1=[NH+]CCc2c1[nH]c1cc([O-])ccc21,CC1=NCCc2c1[nH]c1cc(O)ccc21	mol26609	CC1=NCCc2c1[nH]c1cc(O)ccc21
8.6	AttenGpKa training set	1	0	CC1=[NH+]CCc2c1[nH]c1cc(O)ccc21	CC1=[NH+]CCc2c1[nH]c1cc([O-])ccc21,CC1=NCCc2c1[nH]c1cc(O)ccc21	mol26609	CC1=NCCc2c1[nH]c1cc(O)ccc21