pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.09	AttenGpKa training set	1	0	c1ccc(CNCc2cccc(CNCc3ccccn3)[nH+]2)nc1,c1ccc(CNCc2cccc(C[NH2+]Cc3ccccn3)n2)nc1,c1ccc(CNCc2cccc(CNCc3cccc[nH+]3)n2)nc1	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1	mol6389	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1
7.7	AttenGpKa training set	1	0	c1ccc(CNCc2cccc(CNCc3ccccn3)[nH+]2)nc1,c1ccc(CNCc2cccc(C[NH2+]Cc3ccccn3)n2)nc1,c1ccc(CNCc2cccc(CNCc3cccc[nH+]3)n2)nc1	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1	mol6389	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1
2.43	AttenGpKa training set	4	3	c1ccc(C[NH2+]Cc2cccc(C[NH2+]Cc3cccc[nH+]3)n2)[nH+]c1,c1ccc(CNCc2cccc(C[NH2+]Cc3cccc[nH+]3)[nH+]2)[nH+]c1,c1ccc(C[NH2+]Cc2cccc(C[NH2+]Cc3cccc[nH+]3)[nH+]2)nc1	c1ccc(CNCc2cccc(C[NH2+]Cc3cccc[nH+]3)n2)[nH+]c1,c1ccc(C[NH2+]Cc2cccc(C[NH2+]Cc3cccc[nH+]3)n2)nc1	mol6389	c1ccc(CNCc2cccc(CNCc3ccccn3)n2)nc1