pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.33	Datawarrior	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.3299999	OCHEM	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.38000011444092	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.39000034332275	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.51000022888184	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.44999980926514	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.14999961853027	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.52999973297119	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.34000015258789	QSARToolbox	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
9.15	AttenGpKa training set	1	0	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	OCCN1CCNCC1	mol13618	OCCN1CCNCC1
5.47	Datawarrior	2	1	OCC[NH+]1CC[NH2+]CC1	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	mol13618	OCCN1CCNCC1
5.90000009536743	QSARToolbox	2	1	OCC[NH+]1CC[NH2+]CC1	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	mol13618	OCCN1CCNCC1
3.97	AttenGpKa training set	2	1	OCC[NH+]1CC[NH2+]CC1	OCC[NH+]1CCNCC1,OCCN1CC[NH2+]CC1	mol13618	OCCN1CCNCC1