pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.42	AttenGpKa training set	1	0	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)C[NH+](C)C)ccc12	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)CN(C)C)ccc12	mol24481	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)CN(C)C)ccc12
8.15	AttenGpKa training set	1	0	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)C[NH+](C)C)ccc12	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)CN(C)C)ccc12	mol24481	CN(C)CC(=O)c1ccc2c(c1)sc1cc(C(=O)CN(C)C)ccc12