pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.88	Datawarrior	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
8.98	Organic Oxygen Acids and Nitrogen Bases	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
9.1	OCHEM	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
9.3	OCHEM	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
8.8800001	OCHEM	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
9.02	Baltruschat ChEMBL	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
9.0	Baltruschat ChEMBL	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
8.84000015258789	QSARToolbox	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
8.60000038146973	QSARToolbox	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1
8.886666667	AttenGpKa training set	1	0	C[NH+](C)CCOC(c1ccccc1)c1ccccc1	CN(C)CCOC(c1ccccc1)c1ccccc1	mol87	CN(C)CCOC(c1ccccc1)c1ccccc1