pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.44	IUPAC digitized pKa	1	0	CCCn1c[nH+]c2ccccc21	CCCn1cnc2ccccc21	mol4539	CCCn1cnc2ccccc21
5.46	Datawarrior	1	0	CCCn1c[nH+]c2ccccc21	CCCn1cnc2ccccc21	mol4539	CCCn1cnc2ccccc21
5.46000003814697	QSARToolbox	1	0	CCCn1c[nH+]c2ccccc21	CCCn1cnc2ccccc21	mol4539	CCCn1cnc2ccccc21