pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.3	AttenGpKa training set	1	0	O=C(N[C@H](Cc1c[nH]c2ccccc12)C(O)=[OH+])OCC1c2ccccc2-c2ccccc21,O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=[OH+])OCC1c2ccccc2-c2ccccc21	O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21	mol29491	O=C(N[C@H](CC1=CNc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21
9.22	AttenGpKa training set	-1	-2	O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OCC1c2ccccc2-c2ccccc21	O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OC[c-]1c2ccccc2c2ccccc21,O=C([N-][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-])OCC1c2ccccc2-c2ccccc21	mol29491	O=C(N[C@H](CC1=CNc2ccccc21)C(=O)O)OCC1c2ccccc2-c2ccccc21