pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.5	Baltruschat ChEMBL	0	-1	O=C([O-])C1CC[NH2+]CC1	O=C([O-])C1CCNCC1	mol19441	O=C(O)C1CCNCC1
10.33	AttenGpKa training set	0	-1	O=C([O-])C1CC[NH2+]CC1	O=C([O-])C1CCNCC1	mol19441	O=C(O)C1CCNCC1
1.755	OCHEM	1	0	O=C(O)C1CC[NH2+]CC1	O=C([O-])C1CC[NH2+]CC1	mol19441	O=C(O)C1CCNCC1
3.8	Baltruschat ChEMBL	1	0	O=C(O)C1CC[NH2+]CC1	O=C([O-])C1CC[NH2+]CC1	mol19441	O=C(O)C1CCNCC1
3.86	AttenGpKa training set	1	0	O=C(O)C1CC[NH2+]CC1	O=C([O-])C1CC[NH2+]CC1	mol19441	O=C(O)C1CCNCC1