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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