pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.575	AttenGpKa training set	1	0	CCOC(=O)C1(c2ccccc2)CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1	CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1	mol30080	CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1