pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.2	AttenGpKa training set	0	-1	Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1	Cn1c([N-]C=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1,Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)[N-]c2c[nH]c(C(=O)NCCC(=N)N)c2)c1,Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=[N-])N)c2)c1,Cn1c(NC=O)ccc1C(=O)Nc1c[n-]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1,Cn1c(NC=O)ccc1C(=O)[N-]c1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1	mol28165	Cn1c(NC=O)ccc1C(=O)Nc1c[nH]c(C(=O)Nc2c[nH]c(C(=O)NCCC(=N)N)c2)c1