pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.31	Baltruschat ChEMBL	1	0	O=[N+]([O-])c1ncn(CCC[NH2+]c2ccnc3cc(Cl)ccc23)n1,O=[N+]([O-])c1ncn(CCCNc2cc[nH+]c3cc(Cl)ccc23)n1,O=[N+]([O-])c1nn(CCCNc2ccnc3cc(Cl)ccc23)c[nH+]1	O=[N+]([O-])c1ncn(CCCNc2ccnc3cc(Cl)ccc23)n1	mol18894	O=[N+]([O-])c1ncn(CCCNc2ccnc3cc(Cl)ccc23)n1