pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.55	Settimo	1	0	CO[C@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([NH+](C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)C=CC=CC[C@H](C)OC(=O)C[C@H]1OC(C)=O	CO[C@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)C=CC=CC[C@H](C)OC(=O)C[C@H]1OC(C)=O	mol54	COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O