pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.85	IUPAC digitized pKa	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1	mol3953	CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1
6.9	Datawarrior	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1	mol3953	CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1
6.9000001	OCHEM	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1	mol3953	CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1
6.90000009536743	QSARToolbox	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1	mol3953	CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1
6.84999990463257	QSARToolbox	1	0	C[C@H](CC(c1ccccc1)c1ccccc1)[NH+]1CCOCC1	C[C@H](CC(c1ccccc1)c1ccccc1)N1CCOCC1	mol3953	CC(CC(c1ccccc1)c1ccccc1)N1CCOCC1