pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.25	Datawarrior	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
3.4	Datawarrior	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
3.325	OCHEM	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
3.3199999332428	QSARToolbox	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
3.59999990463257	QSARToolbox	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
3.31605005264282	QSARToolbox	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1
3.32	AttenGpKa training set	0	-1	O=C1CC[C@H](C(=O)O)N1	O=C1CC[C@H](C(=O)[O-])N1	mol13668	O=C1CCC(C(=O)O)N1