pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.2	Datawarrior	1	0	C[NH+](C)CCO[C@@](C)(c1ccccc1)c1ccccn1	CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1	mol14743	CN(C)CCOC(C)(c1ccccc1)c1ccccn1
9.1999998	OCHEM	1	0	C[NH+](C)CCO[C@@](C)(c1ccccc1)c1ccccn1	CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1	mol14743	CN(C)CCOC(C)(c1ccccc1)c1ccccn1
9.19999980926514	QSARToolbox	1	0	C[NH+](C)CCO[C@@](C)(c1ccccc1)c1ccccn1	CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1	mol14743	CN(C)CCOC(C)(c1ccccc1)c1ccccn1