pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.9	Baltruschat ChEMBL	1	0	[NH3+]C1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)CC1	NC1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)CC1	mol17715	NC1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)CC1