pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.3	Settimo	1	0	C[NH+]1C[C@@H](C(=O)N[C@]2(C)O[C@]3(O)[C@H](C2=O)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]23)C=C2c3cccc4[nH]cc(c34)C[C@H]21	CN1C[C@@H](C(=O)N[C@]2(C)O[C@]3(O)[C@H](C2=O)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]23)C=C2c3cccc4[nH]cc(c34)C[C@H]21	mol169	CN1CC(C(=O)N[C@]2(C)O[C@]3(O)C(C2=O)[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]23)C=C2c3cccc4[nH]cc(c34)C[C@H]21