pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.91	OCHEM	2	1	CC(C)(C)NC(=O)[C@H]1C[NH+](Cc2cccnc2)CC[NH+]1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CC[NH+]1C[C@H]([OH2+])C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1C[NH+](Cc2ccc[nH+]c2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1C[NH+](Cc2cccnc2)CCN1C[C@H]([OH2+])C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1CN(Cc2ccc[nH+]c2)CC[NH+]1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=[OH+])[C@H]1CN(Cc2cccnc2)CC[NH+]1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CC[NH+]1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O,CC(C)(C)NC(=O)[C@H]1C[NH+](Cc2cccnc2)CCN1C[C@H](O)C[C@H](Cc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O	mol32892	CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O