pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.86	Datawarrior	1	0	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,COc1ccc([NH3+])cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15596	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
8.85999965667725	QSARToolbox	1	0	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccccc1,COc1ccc([NH3+])cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1	mol15596	COc1ccc(N)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1