pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.45	AttenGpKa training set	1	0	CCCc1[nH+]c2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,CCCc1[nH+]c2c(C)cc(-c3[nH+]c4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	CCCc1nc2c(C)cc(-c3[nH+]c4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1,CCCc1[nH+]c2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	mol30142	CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1