pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.13	AttenGpKa training set	2	1	COc1cccc2c(SC[NH+](C)C)c3ccccc3[nH+]c12	COc1cccc2c(SCN(C)C)c3ccccc3[nH+]c12,COc1cccc2c(SC[NH+](C)C)c3ccccc3nc12	mol26743	COc1cccc2c(SCN(C)C)c3ccccc3nc12