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Table 2 Results on execution time (sec), the number of enumerated structures by BfsBenNaphEnum and MOLGEN, and the number of chemical compounds exist in PubChem database for several instances

From: Enumeration method for tree-like chemical compounds with benzene rings and naphthalene rings by breadth-first search order

Chemical formula #atoms #all compounds in PubChem #enumerated structures Computational time (sec)
  n b C N O H    BfsBenNaphEnum MOLGEN
C 7 O 2 H 8 0 1 1 0 2 8 728 19 0.001 0.053
C 8 O 3 H 10 0 1 2 0 3 10 1602 307 0.002 0.124
C 9 O 4 H 10 0 1 3 0 4 10 1469 6406 0.010 1.699
C 10 N 2 O 4 H 10 0 1 4 2 4 10 1592 8,333,991 12.260 957.53
  1 0 0 2 4 10   7980 0.031 69.51
C 11 N 2 H 10 0 1 5 2 0 10 790 9012 0.021 630.44
  1 0 1 2 0 10   56 0.005 24.061
C 12 N 1 O 1 H 11 0 1 6 1 1 11 1582 80,883 0.155 2,611.57
  0 2 0 1 1 11   33 0.001 98.99
  1 0 2 1 1 11   888 0.009 560.98
C 13 O 2 H 12 0 1 7 0 2 12 1239 162,122 0.289 6,497.55
  0 2 1 0 2 12   190 0.002 2,069.3
  1 0 3 0 2 12   2458 0.013 1,731.92
C 14 O 4 H 12 0 1 8 0 4 12 1 397 19,514,480 35.655 197,264.54
  0 2 2 0 4 12   15,581 0.021 107,509.42
  1 0 4 0 4 12   337,178 1.061 97,326.71