pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.57	IUPAC digitized pKa	1	0	CC[NH+](CC)[C@H](C)CN1c2ccccc2Sc2ccccc21,CCN(CC)[C@H](C)C[NH+]1c2ccccc2Sc2ccccc21	CCN(CC)[C@H](C)CN1c2ccccc2Sc2ccccc21	mol5130	CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
9.6	AttenGpKa training set	1	0	CC[NH+](CC)[C@H](C)CN1c2ccccc2Sc2ccccc21,CCN(CC)[C@H](C)C[NH+]1c2ccccc2Sc2ccccc21	CCN(CC)[C@H](C)CN1c2ccccc2Sc2ccccc21	mol5130	CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21