Spectral Similarity Search based on
144,833,798 Structures
downloadable from the INTERNET
using CSEARCH - Technology


Description of Request


Please cite this service as:

   W. Robien; http://c13nmr.at/similar/eval.php    

Automatic Resubmit:

Multiplicity omitted

  Request submitted via: 

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  Requested by: 
    test@test123.abc.info   

  Requested on: 
    2021:05:19 at 19:09   


This page will be kept for 30 days here

  Name of Project: 
    Test1   

  Comment: 
    Dereplication-engine   

  Name of Compound: 
    Propionic_acid,ethylester
    400MHz   



Summary of Supplied Data


Peaklist given - consists of 5 Lines




 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Hydrogens 

 Deviation (ppm) 
  1 
  174.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  2 
  60.00 
 ? 
 C or CH or CH2 or CH3  
  2.50 
  3 
  27.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  4 
  14.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  5 
  9.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 


Spectrum





 Additional Constraints given 

Any range more than 2*deviation (ppm) away from a query shiftvalue
remains without line(s) in reference compounds

 Minimum number of signals in reference compounds: 
3
 Maximum number of signals in reference compounds: 
7

Constraint from molecular weight already applied during search

 Lower limit for molecular weight: 
85.00
 Upper limit for molecular weight: 
120.00
 N  
 Element must be absent  
 O  
 Element must be present 
 P  
 Element must be absent  
 S  
 Element must be absent  
 F  
 Element must be absent  
 Cl  
 Element must be absent  
 Br  
 Element must be absent  
 I  
 Element must be absent  
 other 
 Element must be absent  


 Elemental Composition of Reference Structures 
 Total number of reference compounds: 
144,833,798
 Compounds containing:  N  
 137,193,882 
 Compounds containing:  O  
 132,274,161 
 Compounds containing:  P  
 824,792 
 Compounds containing:  S  
 38,732,013 
 Compounds containing:  F  
 26,618,673 
 Compounds containing:  Cl  
 15,032,432 
 Compounds containing:  Br  
 9,103,558 
 Compounds containing:  I  
 1,175,064 
 Compounds containing:  other 
 1,206,973 


 Available entries at each Screening-Step 
  Total number of entries: 
    144,833,798  
  Applying requested elemental composition: 
    3,593,931   entries remain  
  Applying requested number of signals: 
    104,807   entries remain  





Entries per line found out of 104,807 compounds

 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Deviation (ppm) 

 Entries found 

 Evaluation result 
  1 
  174.00 
 ? 
  3.00 
 12,167 
 Impurity ?  
  2 
  60.00 
 ? 
  2.50 
 18,863 
 Unspecific line  
  3 
  27.00 
 ? 
  3.00 
 39,616 
 Unspecific line  
  4 
  14.00 
 ? 
  3.00 
 26,162 
 Unspecific line  
  5 
  9.00 
 ? 
  3.00 
 18,435 
 Unspecific line  




Spectrum


 Number of coincident lines versus number of entries 

 Number of coincident lines 
5 Lines given


 Number of entries 

 Further Processing 
  5 
 38 
 Selected for detailled analysis 
  4 
 852 
 Selected for detailled analysis 
  3 
 6,458 
 Selected for detailled analysis 
  2 
 24,043 
   
  1 
 44,185 
   

 

Best 20 Proposals shown for Compound: Propionic_acid,ethylester::400MHz


   2.21 - 2.21ppm  
    1x found   
   TYFMINBPAYVYCW   
 
      
   2.73 - 2.73ppm  
    1x found   
   VUXQCEFKOQUTQO   
 
      
   2.77 - 2.77ppm  
    1x found   
   ZNXRPIKPYJZPNI   
 
      
   2.96 - 2.96ppm  
    1x found   
   YQKXIRZLKBWITR   
 
      
   3.41 - 3.41ppm  
    1x found   
   JPVJIJBICKBKSH   
 
      
   3.54 - 3.54ppm  
    1x found   
   RUFMEDUWOSHOHF   
 
      
   3.54 - 3.54ppm  
    1x found   
   OARDGAWFHAUOJC   
 
      
   3.72 - 3.72ppm  
    1x found   
   USTOPXSKJLOMKG   
 
      
   3.74 - 3.74ppm  
    1x found   
   XEKOWRVHYACXOJ   
 
      
   4.02 - 4.02ppm  
    1x found   
   OBNCKNCVKJNDBV   
 
      
   4.04 - 4.04ppm  
    1x found   
   WZLNCRVWIKHJER   
 
      
   4.11 - 4.11ppm  
    1x found   
   PDHCCQJYEKLVRY   
 
      
   4.23 - 4.23ppm  
    1x found   
   KYFIXARGJXDBJJ   
 
      
   4.33 - 4.33ppm  
    1x found   
   FPXAEZNSBIIYFJ   
 
      
   4.33 - 4.33ppm  
    1x found   
   LZCLXQDLBQLTDK   
 
      
   4.57 - 4.57ppm  
    1x found   
   MHBOACTUGJRRKF   
 
      
   4.65 - 4.65ppm  
    1x found   
   IMNXURKAQGHYAH   
 
      
   4.70 - 4.70ppm  
    2x found   
   SFMRLHJNHWEFDX   
 
      
   4.75 - 4.75ppm  
    1x found   
   APXBKUAJSWJTRL   
 
      
   5.23 - 5.23ppm  
    1x found   
   HPLLJBRTSULDDV   
 
      



7,348 Structure proposals found for your C-NMR Spectrum



375 Entries will be shown because of your selection of additional constraints


 Similarity 
(ppm)		  Structure Diagram   Molecular Formula 
Molecular Weight		  InChIkey   Experimental Data 
 in CSEARCH 

 Proposal #1 



  2.21 

Details 		Structure diagram  C5H8O3 

MWT = 118.055 		 Proposal #1 

Structure-ID: 36,333,767

 TYFMINBPAYVYCW-SMZGMGDZEE 		  

 Proposal #2 



  2.73 

Details

Different pattern		 Structure diagram  C7O2 

MWT = 116.077 		 Proposal #2 

Structure-ID: 143,973,553

 VUXQCEFKOQUTQO-UHFFFAOYAP 		  

 Proposal #3 



  2.77 

Details 		Structure diagram  C7O2 

MWT = 116.077 		 Proposal #3 

Structure-ID: 143,974,183

 ZNXRPIKPYJZPNI-UHFFFAOYAZ 		  

 Proposal #4 



  2.96 

Details

Different pattern		 Structure diagram  C7O2 

MWT = 116.077 		 Proposal #4 

Structure-ID: 143,961,843

 YQKXIRZLKBWITR-UHFFFAOYAA 		  

 Proposal #5 



  3.41 

Details

Different pattern		 Structure diagram  C7O2 

MWT = 116.077 		 Proposal #5 

Structure-ID: 106,480,336

 JPVJIJBICKBKSH-UHFFFAOYAB 		  

 Proposal #6 



  3.54 

Details

Different pattern		 Structure diagram  C5O3 

MWT = 108.055 		 Proposal #6 

Structure-ID: 144,050,371

 RUFMEDUWOSHOHF-RXMQYKEDBN 		  

 Proposal #7 



  3.54 

Details 		Structure diagram  C6O2 

MWT = 104.066 		 Proposal #7 

Structure-ID: 143,974,802

 OARDGAWFHAUOJC-UHFFFAOYAC 		  

 Proposal #8 



  3.72 

Details 		Structure diagram  C4O3 

MWT = 96.044 		 Proposal #8 

Structure-ID: 143,973,744

 USTOPXSKJLOMKG-UHFFFAOYAE 		  

 Proposal #9 



  3.74 

Details

Different pattern		 Structure diagram  C4H8O2 

MWT = 90.044 		 Proposal #9 

Structure-ID: 92,737,183

 XEKOWRVHYACXOJ-CBTSVUPCEF 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #10 



  4.02 

Details

Different pattern		 Structure diagram  C6H12O2 

MWT = 116.066 		 Proposal #10 

Structure-ID: 135,913,890

 OBNCKNCVKJNDBV-IKLDFBCSAI 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #11 



  4.04 

Details

Different pattern		 Structure diagram  C6H6O2 

MWT = 110.066 		 Proposal #11 

Structure-ID: 95,068,850

 WZLNCRVWIKHJER-RSJRKSSKBF 		  

 Proposal #12 



  4.11 

Details 		Structure diagram  C4H7O3 

MWT = 103.044 		 Proposal #12 

Structure-ID: 98,518,941

 PDHCCQJYEKLVRY-UHFFFAOYAC 		  

 Proposal #13 



  4.23 

Details 		Structure diagram  C4H6O4 

MWT = 118.044 		 Proposal #13 

Structure-ID: 97,391,778

 KYFIXARGJXDBJJ-REWHXWOFAM 		  

 Proposal #14 



  4.33 

Details

Different pattern		 Structure diagram  C5O3 

MWT = 108.055 		 Proposal #14 

Structure-ID: 106,386,754

 FPXAEZNSBIIYFJ-UHFFFAOYAT 		  

 Proposal #15 



  4.33 

Details

Different pattern		 Structure diagram  C5H10O3 

MWT = 119.055 		 Proposal #15 

Structure-ID: 91,226,937

 LZCLXQDLBQLTDK-LBPDFUHNES 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #16 



  4.57 

Details

Different pattern		 Structure diagram  C6O2 

MWT = 104.066 		 Proposal #16 

Structure-ID: 106,387,374

 MHBOACTUGJRRKF-UHFFFAOYAS 		  

 Proposal #17 



  4.65 

Details

Different pattern		 Structure diagram  C6O2 

MWT = 104.066 		 Proposal #17 

Structure-ID: 106,489,994

 IMNXURKAQGHYAH-UHFFFAOYAM 		  

 Proposal #18 



  4.70 

Details 		Structure diagram  C5H9O3 

MWT = 117.055 		 Proposal #18 

Structure-ID: 90,719,745

 SFMRLHJNHWEFDX-BYPYZUCNBM 		  

 Proposal #19 



  4.70 

Details 		Structure diagram  C5H9O3 

MWT = 117.055 		 Proposal #19 

Structure-ID: 90,719,746

 SFMRLHJNHWEFDX-SCSAIBSYBB 		  

 Proposal #20 



  4.75 

Details

Different pattern		 Structure diagram  C7O2 

MWT = 116.077 		 Proposal #20 

Structure-ID: 106,478,409

 APXBKUAJSWJTRL-UHFFFAOYAX 		  

 Proposal #21 



  5.23 

Details

Different pattern		 Structure diagram  C7H8O 

MWT = 108.077 		 Proposal #21 

Structure-ID: 61,877,050

 HPLLJBRTSULDDV-UHFFFAOYAX 		  

 Proposal #22 



  5.23 

Details

Different pattern		 Structure diagram  C6H12O2 

MWT = 116.066 		 Proposal #22 

Structure-ID: 11,897,837

 DREXZGTZFACURF-UHFFFAOYAA 		  

 Proposal #23 



  5.25 

Details

Different pattern		 Structure diagram  C6H12O2 

MWT = 118.066 		 Proposal #23 

Structure-ID: 96,324,531

 OCWLYWIFNDCWRZ-XHHURNKPEV 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #24 



  5.46 

Details

Different pattern		 Structure diagram  C5H6O3 

MWT = 114.055 		 Proposal #24 

Structure-ID: 78,340,100

 YYYNYNGRONAJGI-UHFFFAOYAI 		  

 Proposal #25 



  5.48 

Details

Different pattern		 Structure diagram  C5H10O3 

MWT = 119.055 		 Proposal #25 

Structure-ID: 18,031,616

 DDMCDMDOHABRHD-RAMDWTOOER 		  

 Proposal #26 



  5.66 

Details

Different pattern		 Structure diagram  C7O2 

MWT = 116.077 		 Proposal #26 

Structure-ID: 106,489,920

 CPOGEOGDMOTURU-UHFFFAOYAN 		  

 Proposal #27 



  5.83 

Details 		Structure diagram  C7H6O 

MWT = 106.077 		 Proposal #27 

Structure-ID: 70,205,768

 DCKHOMFWTGMJOV-UHFFFAOYAX 		  

 Proposal #28 



  5.85 

Details

Different pattern		 Structure diagram  C6H10O2 

MWT = 115.066 		 Proposal #28 

Structure-ID: 99,656,932

 GQUBDAOKWZLWDI-MICDWDOJER 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #29 



  5.96 

Details

Different pattern		 Structure diagram  C6O2 

MWT = 104.066 		 Proposal #29 

Structure-ID: 106,467,443

 CUXRHJZMBXDZPJ-UHFFFAOYAC 		  

 Proposal #30 



  6.89 

Details

Different pattern		 Structure diagram  C6H6O2 

MWT = 110.066 		 Proposal #30 

Structure-ID: 78,918,450

 INDSDELFJIPJJU-UHFFFAOYAU 		  

 Proposal #31 



  6.91 

Details

Different pattern		 Structure diagram  C6H8O 

MWT = 96.066 		 Proposal #31 

Structure-ID: 119,846,386

 XFXVNBAJTJGVQJ-UHFFFAOYAG 		  



Detailled Analysis



Structure Proposal #1

 Structure 
 Similarity Measure 
Structure

Deviation = 2.21 ppm
Similarity = 100 %

C5H8O3

MWT = 118.06

  Search Web for this structure:  

TYFMINBPAYVYCW

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #2

 Structure 
 Similarity Measure 
Structure

Deviation = 2.73 ppm
Similarity = 79 %
(Different pattern)

C7O2

MWT = 116.08

  Search Web for this structure:  

VUXQCEFKOQUTQO

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #3

 Structure 
 Similarity Measure 
Structure

Deviation = 2.77 ppm
Similarity = 93 %

C7O2

MWT = 116.08

  Search Web for this structure:  

ZNXRPIKPYJZPNI

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #4

 Structure 
 Similarity Measure 
Structure

Deviation = 2.96 ppm
Similarity = 71 %
(Different pattern)

C7O2

MWT = 116.08

  Search Web for this structure:  

YQKXIRZLKBWITR

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #5

 Structure 
 Similarity Measure 
Structure

Deviation = 3.41 ppm
Similarity = 86 %
(Different pattern)

C7O2

MWT = 116.08

  Search Web for this structure:  

JPVJIJBICKBKSH

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #6

 Structure 
 Similarity Measure 
Structure

Deviation = 3.54 ppm
Similarity = 70 %
(Different pattern)

C5O3

MWT = 108.06

  Search Web for this structure:  

RUFMEDUWOSHOHF

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #7

 Structure 
 Similarity Measure 
Structure

Deviation = 3.54 ppm
Similarity = 100 %

C6O2

MWT = 104.07

  Search Web for this structure:  

OARDGAWFHAUOJC

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #8

 Structure 
 Similarity Measure 
Structure

Deviation = 3.72 ppm
Similarity = 100 %

C4O3

MWT = 96.04

  Search Web for this structure:  

USTOPXSKJLOMKG

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #9

 Structure 
 Similarity Measure 
Structure

Deviation = 3.74 ppm
Similarity = 75 %
(Different pattern)

C4H8O2

MWT = 90.04

  Search Web for this structure:  

XEKOWRVHYACXOJ

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #10

 Structure 
 Similarity Measure 
Structure

Deviation = 4.02 ppm
Similarity = 75 %
(Different pattern)

C6H12O2

MWT = 116.07

  Search Web for this structure:  

OBNCKNCVKJNDBV

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #11

 Structure 
 Similarity Measure 
Structure

Deviation = 4.04 ppm
Similarity = 67 %
(Different pattern)

C6H6O2

MWT = 110.07

  Search Web for this structure:  

WZLNCRVWIKHJER

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #12

 Structure 
 Similarity Measure 
Structure

Deviation = 4.11 ppm
Similarity = 100 %

C4H7O3

MWT = 103.04

  Search Web for this structure:  

PDHCCQJYEKLVRY

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #13

 Structure 
 Similarity Measure 
Structure

Deviation = 4.23 ppm
Similarity = 100 %

C4H6O4

MWT = 118.04

  Search Web for this structure:  

KYFIXARGJXDBJJ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #14

 Structure 
 Similarity Measure 
Structure

Deviation = 4.33 ppm
Similarity = 70 %
(Different pattern)

C5O3

MWT = 108.06

  Search Web for this structure:  

FPXAEZNSBIIYFJ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #15

 Structure 
 Similarity Measure 
Structure

Deviation = 4.33 ppm
Similarity = 70 %
(Different pattern)

C5H10O3

MWT = 119.06

  Search Web for this structure:  

LZCLXQDLBQLTDK

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #16

 Structure 
 Similarity Measure 
Structure

Deviation = 4.57 ppm
Similarity = 58 %
(Different pattern)

C6O2

MWT = 104.07

  Search Web for this structure:  

MHBOACTUGJRRKF

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #17

 Structure 
 Similarity Measure 
Structure

Deviation = 4.65 ppm
Similarity = 67 %
(Different pattern)

C6O2

MWT = 104.07

  Search Web for this structure:  

IMNXURKAQGHYAH

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #18

 Structure 
 Similarity Measure 
Structure

Deviation = 4.70 ppm
Similarity = 100 %

C5H9O3

MWT = 117.06

  Search Web for this structure:  

SFMRLHJNHWEFDX

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #19

 Structure 
 Similarity Measure 
Structure

Deviation = 4.70 ppm
Similarity = 100 %

C5H9O3

MWT = 117.06

  Search Web for this structure:  

SFMRLHJNHWEFDX

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #20

 Structure 
 Similarity Measure 
Structure

Deviation = 4.75 ppm
Similarity = 50 %
(Different pattern)

C7O2

MWT = 116.08

  Search Web for this structure:  

APXBKUAJSWJTRL

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #21

 Structure 
 Similarity Measure 
Structure

Deviation = 5.23 ppm
Similarity = 50 %
(Different pattern)

C7H8O

MWT = 108.08

  Search Web for this structure:  

HPLLJBRTSULDDV

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #22

 Structure 
 Similarity Measure 
Structure

Deviation = 5.23 ppm
Similarity = 67 %
(Different pattern)

C6H12O2

MWT = 116.07

  Search Web for this structure:  

DREXZGTZFACURF

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #23

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
Similarity = 67 %
(Different pattern)

C6H12O2

MWT = 118.07

  Search Web for this structure:  

OCWLYWIFNDCWRZ

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #24

 Structure 
 Similarity Measure 
Structure

Deviation = 5.46 ppm
Similarity = 60 %
(Different pattern)

C5H6O3

MWT = 114.06

  Search Web for this structure:  

YYYNYNGRONAJGI

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #25

 Structure 
 Similarity Measure 
Structure

Deviation = 5.48 ppm
Similarity = 60 %
(Different pattern)

C5H10O3

MWT = 119.06

  Search Web for this structure:  

DDMCDMDOHABRHD

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #26

 Structure 
 Similarity Measure 
Structure

Deviation = 5.66 ppm
Similarity = 71 %
(Different pattern)

C7O2

MWT = 116.08

  Search Web for this structure:  

CPOGEOGDMOTURU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #27

 Structure 
 Similarity Measure 
Structure

Deviation = 5.83 ppm
Similarity = 100 %

C7H6O

MWT = 106.08

  Search Web for this structure:  

DCKHOMFWTGMJOV

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #28

 Structure 
 Similarity Measure 
Structure

Deviation = 5.85 ppm
Similarity = 83 %
(Different pattern)

C6H10O2

MWT = 115.07

  Search Web for this structure:  

GQUBDAOKWZLWDI

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #29

 Structure 
 Similarity Measure 
Structure

Deviation = 5.96 ppm
Similarity = 67 %
(Different pattern)

C6O2

MWT = 104.07

  Search Web for this structure:  

CUXRHJZMBXDZPJ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #30

 Structure 
 Similarity Measure 
Structure

Deviation = 6.89 ppm
Similarity = 67 %
(Different pattern)

C6H6O2

MWT = 110.07

  Search Web for this structure:  

INDSDELFJIPJJU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #31

 Structure 
 Similarity Measure 
Structure

Deviation = 6.91 ppm
Similarity = 80 %
(Different pattern)

C6H8O

MWT = 96.07

  Search Web for this structure:  

XFXVNBAJTJGVQJ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Summary of the 2 most frequently occurring parent ring systems
within the 4 best-fitting entries




Occurence:

1 in 4		 Structure
Occurence:

1 in 4		 Structure


Summary of the 10 most frequently occurring parent ring systems
within the 29 best-fitting entries




Occurence:

1 in 29		 Structure
Occurence:

1 in 29		 Structure
Occurence:

1 in 29		 Structure
Occurence:

1 in 29		 Structure
Occurence:

1 in 29		 Structure
Occurence:

1 in 29		 Structure
Occurence:

1 in 29		 Structure
Occurence:

1 in 29		 Structure
Occurence:

1 in 29		 Structure
Occurence:

1 in 29		 Structure


Summary of Processing


 Checking existence of data and counting them: 
144,833,798 entries in 3.142 seconds 
  Applying restraints from elemental composition:  
  7.692 seconds, 3,593,931 entries remain  
  Applying restraints from number of signals:  
  3.274 seconds, 104,807 entries remain  
 Searching 2,390,716,602 chemical shift values line-per-line: 
  39.617 seconds 
 Best 7,348 entries selected for analysis: 
  3.151 seconds 
 Ranking of 7,348 entries by similarity: 
  278.615 seconds 
 Deviation of best match: 
  2.21 ppm 
 Creating table and linking 7,348 structures to 475,803 INCHIKEY-pages: 
  1.074 seconds 
  Detailled Analysis of 31 structures including graphical representation:  
  9.257 seconds 
 Analysis of 29 structures for common parent ring systems: 
  0.012 seconds 
 Total CPU-usage: 
  347.438 seconds 
 Data transferred from disk: 
 1,723 MBytes out of 2,186,577 MBytes
 Program version: 
 20200916_2-3D-zip/00
 Machine: 
 I9-9900K / 16x3.60GHz 


Page written by Wolfgang Robien using CSEARCH-Technology
Page written on 2021:05:19 at 19:09
Page finished on 2021:05:19 at 19:23

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