Source of data:

1) bzr.sdf and bzr.smi : compounds from the publication:
"Spline-Fitting with a Genetic Algorithm: A Method for Developing
Classification Structure-Activity Relationships" J.J. Sutherland,
L.A. O'Brien, D.F. Weaver JCICS:43 1906-15 (2003).

2) pubchem.200.sdf : 200 arbitrary pubchem compounds