pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.03	IUPAC digitized pKa	1	0	c1ccc2c(c1)CCC[NH2+]2	c1ccc2c(c1)CCCN2	mol1399	c1ccc2c(c1)CCCN2
4.96	Datawarrior	1	0	c1ccc2c(c1)CCC[NH2+]2	c1ccc2c(c1)CCCN2	mol1399	c1ccc2c(c1)CCCN2
5.0	OCHEM	1	0	c1ccc2c(c1)CCC[NH2+]2	c1ccc2c(c1)CCCN2	mol1399	c1ccc2c(c1)CCCN2
4.90000009536743	QSARToolbox	1	0	c1ccc2c(c1)CCC[NH2+]2	c1ccc2c(c1)CCCN2	mol1399	c1ccc2c(c1)CCCN2
4.986666667	AttenGpKa training set	1	0	c1ccc2c(c1)CCC[NH2+]2	c1ccc2c(c1)CCCN2	mol1399	c1ccc2c(c1)CCCN2