pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.595	AttenGpKa training set	0	-1	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,CC(C)[C@@]1(C)[NH+]=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O	mol29829	CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
2.02	AttenGpKa training set	1	0	CC(C)[C@@]1(C)N=C(c2[nH+]c3ccccc3cc2C(=O)O)NC1=O,CC(C)[C@@]1(C)[NH+]=C(c2nc3ccccc3cc2C(=O)O)NC1=O	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,CC(C)[C@@]1(C)[NH+]=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O	mol29829	CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
10.67	AttenGpKa training set	-1	-2	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)[O-])NC1=O	CC(C)[C@@]1(C)N=C(c2nc3ccccc3cc2C(=O)[O-])[N-]C1=O	mol29829	CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O