pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.66	IUPAC digitized pKa	1	0	C[NH+]1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	CN1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	mol5031	CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
8.98	IUPAC digitized pKa	1	0	C[NH+]1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	CN1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	mol5031	CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
8.29	IUPAC digitized pKa	1	0	C[NH+]1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	CN1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	mol5031	CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
8.11	AttenGpKa training set	1	0	C[NH+]1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	CN1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	mol5031	CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12