pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.6	OCHEM	0	-1	CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c([O-])c4ccccc4nc3s2)CC1	CN1CCN(c2nc3c([O-])c4ccccc4nc3s2)CC1	mol17952	CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1
11.0	AttenGpKa training set	0	-1	CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1,C[NH+]1CCN(c2nc3c([O-])c4ccccc4nc3s2)CC1	CN1CCN(c2nc3c([O-])c4ccccc4nc3s2)CC1	mol17952	CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1
3.2	AttenGpKa training set	2	1	C[NH+]1CC[NH+](c2nc3c(O)c4ccccc4nc3s2)CC1,C[NH+]1CCN(c2[nH+]c3c(O)c4ccccc4nc3s2)CC1	C[NH+]1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1	mol17952	CN1CCN(c2nc3c(O)c4ccccc4nc3s2)CC1