pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.4	AttenGpKa training set	1	0	CCC[NH+](CCC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,CCCN(CCC)c1ccc(/N=[NH+]/c2ccccc2C(=O)O)cc1,CCCN(CCC)c1ccc(/[NH+]=N/c2ccccc2C(=O)O)cc1	CCC[NH+](CCC)c1ccc(/N=N/c2ccccc2C(=O)[O-])cc1,CCCN(CCC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1,CCCN(CCC)c1ccc(/N=[NH+]/c2ccccc2C(=O)[O-])cc1	mol30932	CCCN(CCC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1