pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.78	AttenGpKa training set	0	-1	COc1ccccc1CNc1ncnc2nc[nH]c12	COc1ccccc1CNc1ncnc2nc[n-]c12,COc1ccccc1C[N-]c1ncnc2nc[nH]c12	mol29673	COc1ccccc1CNc1ncnc2nc[nH]c12
4.42	AttenGpKa training set	1	0	COc1ccccc1CNc1[nH+]cnc2nc[nH]c12,COc1ccccc1C[NH2+]c1ncnc2nc[nH]c12,COc1ccccc1CNc1nc[nH+]c2nc[nH]c12,COc1ccccc1CNc1ncnc2[nH+]c[nH]c12	COc1ccccc1CNc1ncnc2nc[nH]c12	mol29673	COc1ccccc1CNc1ncnc2nc[nH]c12