pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.97	AttenGpKa training set	0	-1	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[n-]1,COc1cccnc1CCCC[N-]c1nc(=O)c(Cc2ccc(C)nc2)c[nH]1	mol29980	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1
6.22	AttenGpKa training set	1	0	COc1cccnc1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1ccc[nH+]c1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1	mol29980	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1
5.39	AttenGpKa training set	2	1	COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)[nH+]c2)c(=O)[nH+]1,COc1cccnc1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1ccc[nH+]c1CCCCNc1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1	COc1cccnc1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1ccc[nH+]c1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1,COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1	mol29980	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1
3.29	AttenGpKa training set	3	2	COc1ccc[nH+]c1CCCCNc1[nH]cc(Cc2ccc(C)[nH+]c2)c(=O)[nH+]1,COc1ccc[nH+]c1CCCCNc1nc(=[OH+])c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)[nH+]c2)c(=[OH+])[nH+]1,COc1ccc[nH+]c1CCCCNc1[nH]cc(Cc2ccc(C)nc2)c(=[OH+])[nH+]1,COc1ccc[nH+]c1CCCC[NH2+]c1[nH]cc(Cc2ccc(C)nc2)c(=O)[nH+]1,COc1cccnc1CCCC[NH2+]c1[nH]cc(Cc2ccc(C)[nH+]c2)c(=O)[nH+]1,COc1cccnc1CCCC[NH2+]c1nc(=[OH+])c(Cc2ccc(C)[nH+]c2)c[nH]1	COc1cccnc1CCCCNc1[nH]cc(Cc2ccc(C)[nH+]c2)c(=O)[nH+]1,COc1cccnc1CCCC[NH2+]c1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1,COc1ccc[nH+]c1CCCCNc1nc(=O)c(Cc2ccc(C)[nH+]c2)c[nH]1	mol29980	COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1