pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.54	OCHEM	1	0	C[NH+]1CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	CN1CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	mol162	CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
9.82	AttenGpKa training set	1	0	C[NH+]1CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	CN1CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	mol162	CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1