pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.45	AttenGpKa training set	1	0	CN1CC[C@H](C[NH+]2c3ccccc3Sc3ccccc32)C1,C[NH+]1CC[C@H](CN2c3ccccc3Sc3ccccc32)C1	CN1CC[C@H](CN2c3ccccc3Sc3ccccc32)C1	mol29793	CN1CCC(CN2c3ccccc3Sc3ccccc32)C1