pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.047	IUPAC digitized pKa	0	-1	C[NH+](CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
6.294	IUPAC digitized pKa	0	-1	C[NH+](CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
6.169	IUPAC digitized pKa	0	-1	C[NH+](CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
5.926	IUPAC digitized pKa	0	-1	C[NH+](CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
5.803	IUPAC digitized pKa	0	-1	C[NH+](CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
5.99	AttenGpKa training set	0	-1	C[NH+](CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
10.068	IUPAC digitized pKa	-1	-2	CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CCN(C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
9.684	IUPAC digitized pKa	-1	-2	CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CCN(C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
10.446	IUPAC digitized pKa	-1	-2	CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CCN(C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
10.268	IUPAC digitized pKa	-1	-2	CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CCN(C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
9.882	IUPAC digitized pKa	-1	-2	CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CCN(C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O
9.98	AttenGpKa training set	-1	-2	CN(CC[NH+](C)CC(=O)[O-])CC(=O)[O-]	CN(CCN(C)CC(=O)[O-])CC(=O)[O-]	mol10715	CN(CCN(C)CC(=O)O)CC(=O)O