pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.16	AttenGpKa training set	1	0	CCN(CC)CCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21,CC[NH+](CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21	CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21	mol29992	CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
1.9	AttenGpKa training set	2	1	CC[NH+](CC)CCN1C(=[OH+])CN=C(c2ccccc2F)c2cc(Cl)ccc21,CC[NH+](CC)CCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21	CCN(CC)CCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21,CC[NH+](CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21	mol29992	CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21