pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.11	AttenGpKa training set	1	0	COc1cc2c(cc1OC)[C@H](C)[NH2+]CC2	COc1cc2c(cc1OC)[C@H](C)NCC2	mol29582	COc1cc2c(cc1OC)C(C)NCC2