pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.1	AttenGpKa training set	0	-1	O=C([O-])[C@H]1Cc2ccccc2[NH2+]1,O=C(O)[C@H]1Cc2ccccc2N1	O=C([O-])[C@H]1Cc2ccccc2N1	mol29333	O=C(O)C1Cc2ccccc2N1
2.28	AttenGpKa training set	1	0	OC(=[OH+])[C@H]1Cc2ccccc2N1,O=C(O)[C@H]1Cc2ccccc2[NH2+]1	O=C([O-])[C@H]1Cc2ccccc2[NH2+]1,O=C(O)[C@H]1Cc2ccccc2N1	mol29333	O=C(O)C1Cc2ccccc2N1