pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.37	OCHEM	1	0	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
9.42000007629395	QSARToolbox	1	0	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
9.36999988555908	QSARToolbox	1	0	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
3.2	OCHEM	2	1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
2.47000002861023	QSARToolbox	2	1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1
3.21000003814697	QSARToolbox	2	1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1cccc[nH+]1	C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1	mol33240	C(CN1CCCC1)=C(c1ccccc1)c1ccccn1