pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.98	AttenGpKa training set	1	0	C[NH+](C)CCO[C@@](C)(c1ccc(Cl)cc1)c1ccccn1	CN(C)CCO[C@@](C)(c1ccc(Cl)cc1)c1ccccn1	mol24445	CN(C)CCOC(C)(c1ccc(Cl)cc1)c1ccccn1
3.77	AttenGpKa training set	2	1	C[NH+](C)CCO[C@@](C)(c1ccc(Cl)cc1)c1cccc[nH+]1	C[NH+](C)CCO[C@@](C)(c1ccc(Cl)cc1)c1ccccn1	mol24445	CN(C)CCOC(C)(c1ccc(Cl)cc1)c1ccccn1