pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.37	Baltruschat ChEMBL	2	1	Cc1[nH+]c2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2CC(=O)C1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1	Cc1nc2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)[NH+]2CC(=O)C1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1,Cc1[nH+]c2ccccc2n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC(=O)C1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1	mol17225	Cc1nc2ccccc2n1C1CC2CCC(C1)N2CC(=O)C1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1