pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.56	AttenGpKa training set	0	-1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[n-]1,COC(=O)[N-]c1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	mol26543	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
9.93	AttenGpKa training set	0	-1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[n-]1,COC(=O)[N-]c1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	mol26543	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
3.35	AttenGpKa training set	1	0	COC(=O)Nc1[nH]c2ccc(C(=O)c3ccccc3)cc2[nH+]1,COC(=[OH+])Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1	mol26543	COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1