pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.1	AttenGpKa training set	2	1	C[NH+](C)CSc1c2ccccc2nc2cc([NH3+])ccc12,C[NH+](C)CSc1c2ccccc2[nH+]c2cc(N)ccc12	CN(C)CSc1c2ccccc2[nH+]c2cc(N)ccc12,CN(C)CSc1c2ccccc2nc2cc([NH3+])ccc12,C[NH+](C)CSc1c2ccccc2nc2cc(N)ccc12	mol26731	CN(C)CSc1c2ccccc2nc2cc(N)ccc12