pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.3	AttenGpKa training set	1	0	CC1(C)[C@@H]2CC[C@@]1(C)c1[nH+][nH]cc12	CC1(C)[C@@H]2CC[C@@]1(C)c1n[nH]cc12	mol25446	CC1(C)[C@@H]2CC[C@@]1(C)c1n[nH]cc12