pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.4	AttenGpKa training set	2	1	C[N+](C)=C1C=CC(=Nc2ccc([NH+](C)C)cc2)C=C1,CN(C)c1ccc([NH+]=C2C=CC(=[N+](C)C)C=C2)cc1	CN(C)c1ccc(N=C2C=CC(=[N+](C)C)C=C2)cc1	mol30813	CN(C)c1ccc(N=C2C=CC(=[N+](C)C)C=C2)cc1
-2.5	AttenGpKa training set	3	2	C[N+](C)=C1C=CC(=[NH+]c2ccc([NH+](C)C)cc2)C=C1	C[N+](C)=C1C=CC(=Nc2ccc([NH+](C)C)cc2)C=C1,CN(C)c1ccc([NH+]=C2C=CC(=[N+](C)C)C=C2)cc1	mol30813	CN(C)c1ccc(N=C2C=CC(=[N+](C)C)C=C2)cc1