pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.77	Settimo	1	0	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5	C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5	mol14	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O[C@H]2OC(C(=O)O)[C@@H](O)[C@@H](O)C2O)C=C[C@H]3[C@H]1C5