pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.88000011444092	QSARToolbox	3	2	CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)[NH+]1[O]	CC1(C)C[C@H](C(=[OH+])Nc2ccc3cc4ccc(NC(=O)[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=[OH+])[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O],CC1(C)C[C@H](C(=O)Nc2ccc3cc4ccc(NC(=O)[C@H]5CC(C)(C)[NH+]([O])C5(C)C)cc4nc3c2)C(C)(C)[NH+]1[O]	mol38470	CC1(C)CC(C(=O)Nc2ccc3cc4ccc(NC(=O)C5CC(C)(C)N([O])C5(C)C)cc4nc3c2)C(C)(C)N1[O]