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. Author manuscript; available in PMC: 2010 Jan 15.
Published in final edited form as: J Chem Inf Model. 2008 Jul 8;48(7):1311–1324. doi: 10.1021/ci700342h

Table 9.

The population percentages in the indicated databases with respect to the total database population for topologies with the given numbers of 3- and 4-nodes, N3 and N4, for structures with r = 0–6 rings. Blank entries indicate that no representatives of that class of topologies were found in the specified database. r = 0 values represent structures that contain no rings.

r N4 N3 Chem Nav. DNP Drugs Pub Chem PC actives DSSTox WOM BAT merged GDB
0 0 0 0.245 8.633 6.492 2.466 3.837 25.057 1.641 1.225 15.414

1 0 0 2.979 11.831 16.630 8.212 10.771 29.808 6.588 5.248 41.721

2 0 2 20.808 15.390 25.492 24.094 18.384 19.515 16.680 21.981 29.521
1 0 0.017 0.285 0.109 0.112 0.273 0.060 0.061 2.425

3 0 4 36.792 19.126 23.669 30.813 26.067 12.746 28.190 34.064 7.299
1 2 0.287 1.172 0.547 0.523 0.664 0.179 0.659 0.399 2.090
2 0 0.001 0.023 0.015 0.036 0.001 0.007 0.110

4 0 6 25.694 13.106 16.156 20.376 20.370 7.612 25.496 23.463 1.008
1 4 0.729 2.829 1.349 0.931 2.132 0.664 1.184 0.838 0.300
2 2 0.004 0.215 0.036 0.031 0.051 0.005 0.016 0.041
3 0 0.000 0.006 0.002 0.013 0.001 0.001

5 0 8 9.178 8.721 4.413 7.382 8.652 2.095 11.800 8.492 0.057
1 6 0.554 2.115 0.839 0.682 1.103 0.383 0.971 0.630 0.010
2 4 0.028 1.097 0.036 0.064 0.180 0.026 0.073 0.047 0.002
3 2 0.000 0.022 0.002 0.001
4 0 0.000 0.001 0.000

6 0 10 2.004 3.517 1.714 2.044 3.001 0.741 3.524 2.071 0.001
1 8 0.238 1.808 0.511 0.356 0.651 0.128 0.472 0.301 0.000
2 6 0.028 0.657 0.036 0.063 0.219 0.106 0.046
3 4 0.000 0.137 0.006 0.013 0.010 0.003
4 2 0.000 0.0005 0.0001 0.000
5 0 0.000 0.000