pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.0	QSARToolbox	0	-1	CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H]1Cc4ccc([O-])c5c4[C@]3(CC[NH+]1CC1CC1)[C@@H]2O5,CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5	CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@@H]1Cc4ccc([O-])c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5,CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)([O-])C(C)(C)C)[C@@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5	mol38054	COC12CCC3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5