pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.91	IUPAC digitized pKa	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
11.15	IUPAC digitized pKa	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
11.0	IUPAC digitized pKa	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
11.1199998855591	QSARToolbox	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
10.2700004577637	QSARToolbox	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
11.2200002670288	QSARToolbox	0	-1	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2
2.8	IUPAC digitized pKa	1	0	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2	C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C2	mol5178	CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2