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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