pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.3	OCHEM	2	1	COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@@H]2CCC[NH+]2[C@H]3c2ccc(C(N)=[NH2+])cc2)cc1	COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@@H]2CCC[NH+]2[C@H]3c2ccc(C(=N)N)cc2)cc1,COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@@H]2CCCN2[C@H]3c2ccc(C(N)=[NH2+])cc2)cc1	mol330	COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@@H]2CCCN2[C@H]3c2ccc(C(=N)N)cc2)cc1