pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.98	IUPAC digitized pKa	1	0	C[NH2+]c1cc(Cl)nc(N(C)C)n1,CNc1cc(Cl)nc(N(C)C)[nH+]1,CNc1cc(Cl)[nH+]c(N(C)C)n1,CNc1cc(Cl)nc([NH+](C)C)n1	CNc1cc(Cl)nc(N(C)C)n1	mol7227	CNc1cc(Cl)nc(N(C)C)n1
4.0	AttenGpKa training set	1	0	C[NH2+]c1cc(Cl)nc(N(C)C)n1,CNc1cc(Cl)nc(N(C)C)[nH+]1,CNc1cc(Cl)[nH+]c(N(C)C)n1,CNc1cc(Cl)nc([NH+](C)C)n1	CNc1cc(Cl)nc(N(C)C)n1	mol7227	CNc1cc(Cl)nc(N(C)C)n1