pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.61	AttenGpKa training set	0	-1	COc1ccc(CNc2ncnc3nc[nH]c23)cc1	COc1ccc(C[N-]c2ncnc3nc[nH]c23)cc1,COc1ccc(CNc2ncnc3nc[n-]c23)cc1	mol29674	COc1ccc(CNc2ncnc3nc[nH]c23)cc1
4.33	AttenGpKa training set	1	0	COc1ccc(CNc2[nH+]cnc3nc[nH]c23)cc1,COc1ccc(CNc2ncnc3[nH+]c[nH]c23)cc1,COc1ccc(C[NH2+]c2ncnc3nc[nH]c23)cc1,COc1ccc(CNc2nc[nH+]c3nc[nH]c23)cc1	COc1ccc(CNc2ncnc3nc[nH]c23)cc1	mol29674	COc1ccc(CNc2ncnc3nc[nH]c23)cc1