pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.6	AttenGpKa training set	0	-1	C[NH+]1CC[C@H](C(=O)[O-])[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	CN1CC[C@H](C(=O)[O-])[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol29718	CN1CC[C@H](C(=O)O)C2c3cccc4[nH]cc(c34)C[C@H]21
3.6	AttenGpKa training set	1	0	C[NH+]1CC[C@H](C(=O)O)[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	C[NH+]1CC[C@H](C(=O)[O-])[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	mol29718	CN1CC[C@H](C(=O)O)C2c3cccc4[nH]cc(c34)C[C@H]21