pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.4	Datawarrior	1	0	C[C@H](O)C[NH+](CCCN1CCOCC1)C[C@@H](C)O,C[C@H](O)CN(CCC[NH+]1CCOCC1)C[C@@H](C)O	C[C@H](O)CN(CCCN1CCOCC1)C[C@@H](C)O	mol3945	CC(O)CN(CCCN1CCOCC1)CC(C)O
8.3999996	OCHEM	1	0	C[C@H](O)C[NH+](CCCN1CCOCC1)C[C@@H](C)O,C[C@H](O)CN(CCC[NH+]1CCOCC1)C[C@@H](C)O	C[C@H](O)CN(CCCN1CCOCC1)C[C@@H](C)O	mol3945	CC(O)CN(CCCN1CCOCC1)CC(C)O
5.5	Datawarrior	2	1	C[C@H](O)C[NH+](CCC[NH+]1CCOCC1)C[C@@H](C)O	C[C@H](O)C[NH+](CCCN1CCOCC1)C[C@@H](C)O,C[C@H](O)CN(CCC[NH+]1CCOCC1)C[C@@H](C)O	mol3945	CC(O)CN(CCCN1CCOCC1)CC(C)O