pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.4	Baltruschat ChEMBL	2	1	CC(C)CCN1C[C@@H](C)N(C(=O)Nc2ccc[nH+]c2)[C@@H](C)c2cc[nH+]cc21,CC(C)CC[NH+]1C[C@@H](C)N(C(=O)Nc2cccnc2)[C@@H](C)c2cc[nH+]cc21,CC(C)CC[NH+]1C[C@@H](C)N(C(=O)Nc2ccc[nH+]c2)[C@@H](C)c2ccncc21	CC(C)CCN1C[C@@H](C)N(C(=O)Nc2ccc[nH+]c2)[C@@H](C)c2ccncc21,CC(C)CC[NH+]1C[C@@H](C)N(C(=O)Nc2cccnc2)[C@@H](C)c2ccncc21,CC(C)CCN1C[C@@H](C)N(C(=O)Nc2cccnc2)[C@@H](C)c2cc[nH+]cc21	mol18542	CC(C)CCN1C[C@@H](C)N(C(=O)Nc2cccnc2)[C@@H](C)c2ccncc21