pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.07	AttenGpKa training set	1	0	CC(C)Nc1nc(NC2CC2)[nH+]c(ON2C(=O)CCC2=O)n1,CC(C)Nc1nc(ON2C(=O)CCC2=O)nc(NC2CC2)[nH+]1,CC(C)[NH2+]c1nc(NC2CC2)nc(ON2C(=O)CCC2=O)n1,CC(C)Nc1nc([NH2+]C2CC2)nc(ON2C(=O)CCC2=O)n1,CC(C)Nc1nc(NC2CC2)nc(ON2C(=O)CCC2=O)[nH+]1	CC(C)Nc1nc(NC2CC2)nc(ON2C(=O)CCC2=O)n1	mol25846	CC(C)Nc1nc(NC2CC2)nc(ON2C(=O)CCC2=O)n1