pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.6	AttenGpKa training set	1	0	CCC(=O)c1ccc2c(c1)[NH+](C[C@@H](C)N(C)C)c1ccccc1S2,CCC(=O)c1ccc2c(c1)N(C[C@@H](C)[NH+](C)C)c1ccccc1S2	CCC(=O)c1ccc2c(c1)N(C[C@@H](C)N(C)C)c1ccccc1S2	mol29906	CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2