pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.12	Datawarrior	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
5.1199999	OCHEM	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
4.79	OCHEM	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
4.8	OCHEM	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
5.03999996185303	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
5.11999988555908	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
5.40000009536743	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
4.78999996185303	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
4.84000015258789	QSARToolbox	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1
5.23	AttenGpKa training set	1	0	CCC[NH2+]c1ccccc1	CCCNc1ccccc1	mol1086	CCCNc1ccccc1