pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.7	AttenGpKa training set	1	0	CCCCC1=NC2(CCCC2)C(=[OH+])N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2[nH]nn[nH+]2)cc1,CCCCC1=[NH+]C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	mol30048	CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1