pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.04	IUPAC digitized pKa	1	0	CNc1cc(Cl)[nH+]c(NC)n1,CNc1cc(Cl)nc(NC)[nH+]1,CNc1cc(Cl)nc([NH2+]C)n1,CNc1nc(Cl)cc([NH2+]C)n1	CNc1cc(Cl)nc(NC)n1	mol7220	CNc1cc(Cl)nc(NC)n1
4.06	AttenGpKa training set	1	0	CNc1cc(Cl)[nH+]c(NC)n1,CNc1cc(Cl)nc(NC)[nH+]1,CNc1cc(Cl)nc([NH2+]C)n1,CNc1nc(Cl)cc([NH2+]C)n1	CNc1cc(Cl)nc(NC)n1	mol7220	CNc1cc(Cl)nc(NC)n1