pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.96	Baltruschat ChEMBL	4	3	O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCn3ccnc3)nc(NCCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2[nH+]c(NCCCn3ccnc3)[nH+]c(NCCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc([NH2+]CCCn3cc[nH+]c3)nc(NCCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3cc[nH+]c3)nc([NH2+]CCCn3ccnc3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2[nH+]c(NCCCn3ccnc3)[nH+]c(NCCCn3cc[nH+]c3)[nH+]2)cc1	O=[N+]([O-])c1ccc(Nc2nc(NCCCn3cc[nH+]c3)nc([NH2+]CCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc([NH2+]c2nc(NCCCn3cc[nH+]c3)nc(NCCCn3cc[nH+]c3)n2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3cc[nH+]c3)nc(NCCCn3cc[nH+]c3)[nH+]2)cc1,O=[N+]([O-])c1ccc(Nc2nc(NCCCn3cc[nH+]c3)[nH+]c(NCCCn3cc[nH+]c3)n2)cc1	mol17851	O=[N+]([O-])c1ccc(Nc2nc(NCCCn3ccnc3)nc(NCCCn3ccnc3)n2)cc1