pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.54999995231628	QSARToolbox	2	1	CC[C@@H](NC(=O)[C@@H](NC(=O)c1[nH+]cccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc([NH+](C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1	CC[C@@H](NC(=O)[C@@H](NC(=O)c1[nH+]cccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc(N(C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1,CC[C@@H](NC(=O)[C@@H](NC(=O)c1ncccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc([NH+](C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1	mol37789	CC[C@@H](NC(=O)[C@@H](NC(=O)c1ncccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc(N(C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1