pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.9	AttenGpKa training set	2	1	CC1=C(Cc2ccccc2)S[C@@H]2[NH+]=C(N)[NH+]=C(N)[C@H]12	CC1=C(Cc2ccccc2)S[C@@H]2[NH+]=C(N)N=C(N)[C@H]12,CC1=C(Cc2ccccc2)S[C@@H]2N=C(N)[NH+]=C(N)[C@H]12	mol26324	CC1=C(Cc2ccccc2)SC2N=C(N)N=C(N)C12