pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.89	IUPAC digitized pKa	0	-1	NC1=[NH+]C[C@@](N)(NCc2ccccc2)C([O-])=N1,NC1=NC[C@@](N)(NCc2ccccc2)C(O)=N1	NC1=NC[C@@](N)(NCc2ccccc2)C([O-])=N1	mol7248	NC1=NCC(N)(NCc2ccccc2)C(O)=N1
5.14	IUPAC digitized pKa	2	1	NC1=[NH+]C[C@@]([NH3+])([NH2+]Cc2ccccc2)C([O-])=N1,NC1=NC[C@@]([NH3+])([NH2+]Cc2ccccc2)C(O)=N1	NC1=NC[C@@](N)([NH2+]Cc2ccccc2)C(O)=N1,NC1=NC[C@@](N)(NCc2ccccc2)C(O)=[NH+]1,NC1=[NH+]C[C@@](N)(NCc2ccccc2)C(O)=N1,NC1=[NH+]C[C@@]([NH3+])(NCc2ccccc2)C([O-])=N1,NC1=NC[C@@]([NH3+])(NCc2ccccc2)C(O)=N1	mol7248	NC1=NCC(N)(NCc2ccccc2)C(O)=N1
1.21	IUPAC digitized pKa	3	2	NC1=NC[C@@]([NH3+])([NH2+]Cc2ccccc2)C(O)=[NH+]1,NC1=[NH+]C[C@@]([NH3+])([NH2+]Cc2ccccc2)C(O)=N1	NC1=[NH+]C[C@@]([NH3+])([NH2+]Cc2ccccc2)C([O-])=N1,NC1=NC[C@@]([NH3+])([NH2+]Cc2ccccc2)C(O)=N1	mol7248	NC1=NCC(N)(NCc2ccccc2)C(O)=N1