pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.95	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
7.8	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
7.5	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
7.2	IUPAC digitized pKa	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
8.2	Datawarrior	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
8.1999998	OCHEM	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O
8.19999980926514	QSARToolbox	1	0	CCCCCCCC[NH+](CCO)C[C@H](C)O	CCCCCCCCN(CCO)C[C@H](C)O	mol5935	CCCCCCCCN(CCO)CC(C)O