pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.99	AttenGpKa training set	0	-1	O=C(O)CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]	O=C([O-])CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]	mol29407	O=C(O)CC[C@H](NCc1ccccc1)C(=O)O
3.49	AttenGpKa training set	1	0	O=C(O)[C@H](CCC(O)=[OH+])NCc1ccccc1,O=C(O)CC[C@H]([NH2+]Cc1ccccc1)C(=O)O	O=C(O)CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-]	mol29407	O=C(O)CC[C@H](NCc1ccccc1)C(=O)O