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Table 1 Execution time (seconds) for selected MF of natural products on a compute-optimized c2-standard-4 Google cloud VM

From: Surge: a fast open-source chemical graph generator

Name of notable isomer

Molecular formula

Species

#Isomers

SURGE

time (s)

MOLGEN

time (s)

Bassianolone

C10H16O5

Beauveria bassiana

1,092,378,303

69

5146

Pantothenate

C9H17NO5

Arabidopsis thaliana

1,652,346,465

165

11,122

Lysopine

C9H18N2O4

Parthenocissus tricuspidata

5,979,199,394

289

27,250

Cribronic acid

C6H11NO7S

Cribrochalina olemda

2,375,932,807

323

13,445

Antibiotic CV-1

C7H14N2O6

Streptomyces CO-1

4,193,416,397

448

24,030

Thr-Thr

C8H16N2O5

Trypanosoma brucei

5,955,022,220

575

37,103

O-Succinyl-l-Homoserine

C8H13NO6

Escherichia coli K12

5,639,328,954

629

35,128

Etrogol

C13H18O2

Stachylidium

6,316,260,274

746

44,395

Indoleacetamide

C10H10N2O

Pseudomonas savastanoi

13,290,477,420

1187

59,910

Colletotricole A

C9H13NO3S

Colletotrichum gloeosporioides A12

20,902,484,656

1765

88,151

Nigerapyrone E

C11H12O4

Aspergillusniger MA-132

31,627,481,929

2179

181,725

Siastatin B

C8H14N2O5

Streptomyces verticillus var. quintum

27,692,853,176

2628

183,167

P-Hydroxyhippuric acid

C9H9NO4

Homo sapiens

21,964,168,804

2731

121,362

Deacetyldemethylanisomycin

C11H15NO3

Streptomyces sp. strain SA3097

95,541,477,841

4229

580,772

Isoleucylisoleucyl anhydride

C12H22N2O2

Cordyceps bassiana

59,576,199,503

4782

516,950

Hydantocidin

C7H10N2O6

Streptomyces hygroscopicus

40,946,033,849

5238

262,323

Aerugine

C10H11NO2S

Pseudomonas aeruginosa

93,330,898,027

8124

533,440

Flavensomycinoic acid

C9H9NO5

N/A

113,165,341,837

8870

793,389

Dopamine 4-O-Sulfate

C8H11NO5S

Homo sapiens

89,694,168,554

9880

606,333

Pestalactam C

C10H10ClNO3

pestalotiopsis sp.

232,824,605,597

14,830

1,700,022

Glugaba

C9H16N2O5

Escherichia coli

176,162,377,006

16,265

1,315,301

Shihunine

C12H13NO2

Dendrobium loddigesii

427,207,647,324

19,769

2,504,164

Gostatin

C8H10N2O5

sumanensis

187,389,585,693

21,781

1,422,863

Elaiomycin

C13H26N2O3

N/A

303,023,674,167

29,288

2,729,280

Oryzoxymycin

C10H13NO5

Streptomyces venezuelae var. oryzoxymyceticus

552,024,644,350

54,372

6,325,646

Gammaglucys

C8H14N2O5S

Mus musculus

699,785,343,381

69,844

4,989,287

Phyllurine

C10H10N2O3

Phyllanthus urinaria

1,511,861,775,412

83,186

8,292,585

Vanilloylglycine

C10H11NO5

Homo sapiens

1,182,104,108,010

133,136

21,426,660

Deoxyuridine

C9H12N2O5

Phakellia mauritiana

1,795,817,811,706

180,727

13,983,652

Sulphostin

C5H13N4O5PS

N/A

2,029,911,211,739

226,830

11,893,149

  1. Times for MOLGEN 5.0 were determined with the -noaromaticity flag to achieve comparability. Both MOLGEN and surge were instructed to generate but not to output structures. Both generators generated the same number of isomers