pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.0	QSARToolbox	2	1	CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	CC[C@H]1NC(=O)[C@@H](NC(=O)c2[nH+]cccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc([NH+](C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O	mol37788	CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O