pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.88	Datawarrior	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
9.1	Organic Oxygen Acids and Nitrogen Bases	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
8.8800001	OCHEM	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
8.10000038146973	QSARToolbox	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
8.5	QSARToolbox	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
8.21000003814697	QSARToolbox	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O
8.89	AttenGpKa training set	1	0	C[C@H](O)C[NH2+]C[C@@H](C)O	C[C@H](O)CNC[C@@H](C)O	mol13507	CC(O)CNCC(C)O