pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.03	AttenGpKa training set	0	-1	Cc1cc(C(C)(C)C)c([O-])c(C)c1CC1=[NH+]CCN1,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1	Cc1cc(C(C)(C)C)c(O)c(C)c1[CH-]C1=NCCN1,Cc1cc(C(C)(C)C)c([O-])c(C)c1CC1=NCCN1	mol29694	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
10.62	AttenGpKa training set	1	0	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=[NH+]CCN1	Cc1cc(C(C)(C)C)c([O-])c(C)c1CC1=[NH+]CCN1,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1	mol29694	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
10.61	AttenGpKa training set	1	0	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=[NH+]CCN1	Cc1cc(C(C)(C)C)c([O-])c(C)c1CC1=[NH+]CCN1,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1	mol29694	Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1