pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.09000015258789	QSARToolbox	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	mol31449	NC(Cc1c[nH]c2ccccc12)C(=O)NO
9.09	AttenGpKa training set	0	-1	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]O,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	mol31449	NC(Cc1c[nH]c2ccccc12)C(=O)NO
7.04	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NO	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO,[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[O-]	mol31449	NC(Cc1c[nH]c2ccccc12)C(=O)NO