pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.6	Baltruschat ChEMBL	2	1	CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H]([OH2+])[C@@H]2NCN(Cc3ccccc3)C2=[OH+])c1,CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H]([OH2+])[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1,CCCN(CCC)C(=[OH+])c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1,CCCN(CCC)C(=[OH+])c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H]([OH2+])[C@@H]2NCN(Cc3ccccc3)C2=O)c1	CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1	mol16213	CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1