pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.06	Datawarrior	0	-1	C[C@@H](O)C(=O)C1=Nc2c(O)nc(N)nc2NC1	C[C@@H](O)C(=O)C1=Nc2c([O-])nc(N)nc2NC1	mol15206	CC(O)C(=O)C1=Nc2c(O)nc(N)nc2NC1
1.45	Datawarrior	2	1	C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc([NH3+])[nH+]c2NC1,C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc(N)[nH+]c2[NH2+]C1,C[C@@H](O)C(=O)C1=[NH+]c2c([O-])nc([NH3+])nc2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c([O-])nc([NH3+])[nH+]c2[NH2+]C1	C[C@@H](O)C(=O)C1=Nc2c(O)nc(N)[nH+]c2NC1,C[C@@H](O)C(=O)C1=[NH+]c2c(O)nc(N)nc2NC1,C[C@@H](O)C(=O)C1=Nc2c(O)nc([NH3+])nc2NC1,C[C@@H](O)C(=O)C1=Nc2c(O)nc(N)nc2[NH2+]C1,C[C@@H](O)C(=O)C1=Nc2c(nc(N)[nH+]c2O)NC1	mol15206	CC(O)C(=O)C1=Nc2c(O)nc(N)nc2NC1