pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.73	AttenGpKa training set	1	0	Cc1ccnc(C(=O)N2CCC[C@H]2C(O)=[OH+])c1,Cc1ccnc(C(=[OH+])N2CCC[C@H]2C(=O)O)c1,Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)O)c1	Cc1cc[nH+]c(C(=O)N2CCC[C@H]2C(=O)[O-])c1,Cc1ccnc(C(=O)N2CCC[C@H]2C(=O)O)c1	mol29451	Cc1ccnc(C(=O)N2CCCC2C(=O)O)c1