pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.65000009536743	QSARToolbox	1	0	CC[C@H]1NC(=O)[C@@H](NC(=O)c2c(O)ccc[n+]2C)[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)c2c([O-])ccc[n+]2C)[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)c2c([O-])ccc[n+]2C)[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	mol36045	CC[C@H]1NC(=O)[C@@H](NC(=O)c2c([O-])ccc[n+]2C)[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