pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.3	AttenGpKa training set	1	0	CC(=O)c1ccc2c(c1)[NH+](CCCN(C)C)c1ccccc1S2,CC(=O)c1ccc2c(c1)N(CCC[NH+](C)C)c1ccccc1S2	CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2	mol29874	CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2