Spectral Similarity Search based on
107,426,223 Structures
downloadable from the INTERNET
using CSEARCH - Technology


Description of Request


Please cite this service as:

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


  Request submitted via: 

Logo

  Requested by: 
    gaetan.herbette@univ-amu.fr   

  Requested on: 
    2024:11:05 at 13:23   


This page will be kept for 30 days here

  Name of Project: 
    Forbexanthone   

  Name of Compound: 
    Forbexanthone   



Summary of Supplied Data


Peaklist given - consists of 18 Lines




 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Hydrogens 

 Deviation (ppm) 
  1 
  164.50 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  2 
  98.20 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  3 
  167.20 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  4 
  93.40 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  5 
  158.70 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  6 
  134.30 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  7 
  148.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  8 
  119.60 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  9 
  113.30 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 10 
  115.70 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 11 
  181.50 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 12 
  104.30 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 13 
  147.50 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 14 
  122.50 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 15 
  132.20 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 16 
  78.60 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 17 
  28.60 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 18 
  56.40 
 ? 
 C or CH or CH2 or CH3  
  3.00 


Shiftvalues eliminated - entered twice



 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Deviation (ppm) 
  1 
  28.60 
 ? 
  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: 
1
 Maximum number of signals in reference compounds: 
99

Constraint from molecular weight already applied during search

 Lower limit for molecular weight: 
12.00
 Upper limit for molecular weight: 
9999.00
 N  
 Element may be present  
 O  
 Element may be present  
 P  
 Element may be present  
 S  
 Element may be present  
 F  
 Element may be present  
 Cl  
 Element may be present  
 Br  
 Element may be present  
 I  
 Element may be present  
 other 
 Element must be absent  


 Elemental Composition of Reference Structures 
 Total number of reference compounds: 
107,426,223
 Compounds containing:  N  
 100,077,635 
 Compounds containing:  O  
 97,757,394 
 Compounds containing:  P  
 827,023 
 Compounds containing:  S  
 33,697,447 
 Compounds containing:  F  
 20,533,163 
 Compounds containing:  Cl  
 19,125,191 
 Compounds containing:  Br  
 7,484,459 
 Compounds containing:  I  
 1,114,581 
 Compounds containing:  other 
 1,362,837 


 Available entries at each Screening-Step 
  Total number of entries: 
    107,426,223  
  Applying requested elemental composition: 
    106,063,386   entries remain  
  Applying requested number of signals: 
    106,063,386   entries remain  





Entries per line found out of 106,063,386 compounds

 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Deviation (ppm) 

 Entries found 

 Evaluation result 
  1 
  164.50 
 ? 
  3.00 
 38,221,421 
 Unspecific line  
  2 
  98.20 
 ? 
  3.00 
 6,861,638 
 Unspecific line  
  3 
  167.20 
 ? 
  3.00 
 41,129,954 
 Characteristic line 
  4 
  93.40 
 ? 
  3.00 
 3,607,103 
 Unspecific line  
  5 
  158.70 
 ? 
  3.00 
 45,375,220 
 Unspecific line  
  6 
  134.30 
 ? 
  3.00 
 66,658,150 
 Unspecific line  
  7 
  148.00 
 ? 
  3.00 
 41,427,952 
 Unspecific line  
  8 
  119.60 
 ? 
  3.00 
 58,470,308 
 Unspecific line  
  9 
  113.30 
 ? 
  3.00 
 49,292,776 
 Unspecific line  
 10 
  115.70 
 ? 
  3.00 
 53,887,567 
 Unspecific line  
 11 
  181.50 
 ? 
  3.00 
 5,810,322 
 Unspecific line  
 12 
  104.30 
 ? 
  3.00 
 14,631,895 
 Unspecific line  
 13 
  147.50 
 ? 
  3.00 
 41,520,310 
 Unspecific line  
 14 
  122.50 
 ? 
  3.00 
 66,143,529 
 Unspecific line  
 15 
  132.20 
 ? 
  3.00 
 71,341,796 
 Unspecific line  
 16 
  78.60 
 ? 
  3.00 
 9,603,481 
 Unspecific line  
 17 
  28.60 
 ? 
  3.00 
 53,155,516 
 Unspecific line  
 18 
  56.40 
 ? 
  3.00 
 42,719,616 
 Unspecific line  




Spectrum


 Number of coincident lines versus number of entries 

 Number of coincident lines 
18 Lines given


 Number of entries 

 Further Processing 
 18 
 62 
 Selected for detailled analysis 
 17 
 821 
 Selected for detailled analysis 
 16 
 9,729 
   
 15 
 48,574 
   
 14 
 222,081 
   
 13 
 851,731 
   
 12 
 2,399,827 
   
 11 
 5,121,755 
   
 10 
 8,604,496 
   
  9 
 11,891,621 
   
  8 
 14,118,707 
   
  7 
 14,645,739 
   
  6 
 13,355,868 
   
  5 
 10,799,583 
   
  4 
 8,367,640 
   
  3 
 6,520,148 
   
  2 
 5,442,791 
   
  1 
 3,051,254 
   

 

Best 20 Proposals shown for Compound: Forbexanthone


   1.55 - 1.55ppm  
    1x found   
   UTHVOLHTYQBNHY   
 
      
   1.69 - 1.69ppm  
    1x found   
   BFRWLXZOFXQFJV   
 
      
   1.78 - 1.78ppm  
    1x found   
   WIJRQEGGMARRGA   
 
      
   1.82 - 1.82ppm  
    1x found   
   FDTSMQAHJQWMRR   
 
      
   1.86 - 1.86ppm  
    1x found   
   BKAQIJPGVWTHRS   
 
      
   2.00 - 2.00ppm  
    1x found   
   WHEMTMQWUKJLIV   
 
      
   2.02 - 2.02ppm  
    1x found   
   OCYZJBDJUYIHMM   
 
      
   2.09 - 2.28ppm  
    2x found   
   LOVOTONXXBWEEL   
 
      
   2.16 - 2.16ppm  
    2x found   
   JGWZSZSEHHNPCR   
 
      
   2.19 - 2.19ppm  
    2x found   
   YCYRMTDEEUGSQO   
 
      
   2.20 - 2.20ppm  
    1x found   
   QELMHHRFQHXGAO   
 
      
   2.22 - 2.22ppm  
    1x found   
   CSURFSYIPWJGRK   
 
      
   2.24 - 2.24ppm  
    1x found   
   VYUJFEJSRCUIKB   
 
      
   2.27 - 2.27ppm  
    1x found   
   UMHUIUBPLNPTMK   
 
      
   2.27 - 2.27ppm  
    2x found   
   VULQLTOYHNVASU   
 
      
   2.29 - 2.29ppm  
    1x found   
   NBAWIKFNFWOFRT   
 
      
   2.35 - 2.35ppm  
    1x found   
   GGKVTMPLEOODRX   
 
      
   2.35 - 2.35ppm  
    1x found   
   ONBQIVLYNCYRHK   
 
      
   2.35 - 2.35ppm  
    1x found   
   UIEVLPRKYIOBRT   
 
      
   2.36 - 2.36ppm  
    1x found   
   ZJLHQUDFYRSQRM   
 
      



883 Structure proposals found for your C-NMR Spectrum



883 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 



  1.55 

Details 		Structure diagram  C19H21NO8 

MWT = 391.217 		 Proposal #1 

Structure-ID: 57,316,895

 UTHVOLHTYQBNHY-NVNXTCNLBG 		  

 Proposal #2 



  1.69 

Details 		Structure diagram  C23H22O6.C15H10O7 

MWT = 696.418 		 Proposal #2 

Structure-ID: 8,075,607

 BFRWLXZOFXQFJV-UHFFFAOYAM 		  

 Proposal #3 



  1.78 

Details 		Structure diagram  C26H26O6.C15H10O7 

MWT = 736.451 		 Proposal #3 

Structure-ID: 8,073,575

 WIJRQEGGMARRGA-UHFFFAOYAR 		  

 Proposal #4 



  1.82 

Details 		Structure diagram  C19H16O6 

MWT = 340.209 		 Proposal #4 

Structure-ID: 40,438,562

 FDTSMQAHJQWMRR-UHFFFAOYAG 		  

 Proposal #5 



  1.86 

Details 		Structure diagram  C26H22O10.C20H18NO4 

MWT = 830.513 		 Proposal #5 

Structure-ID: 22,059,326

 BKAQIJPGVWTHRS-ZHEQYFEDBT 		  

 Proposal #6 



  2.00 

Details 		Structure diagram  C21H18O7 

MWT = 382.231 		 Proposal #6 

Structure-ID: 18,214,120

 WHEMTMQWUKJLIV-UHFFFAOYAM 		  

 Proposal #7 



  2.02 

Details 		Structure diagram  C24H24O6 

MWT = 408.264 		 Proposal #7 

Structure-ID: 7,315,271

 OCYZJBDJUYIHMM-UHFFFAOYAN 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #8 



  2.09 

Details

Different pattern		 Structure diagram  C28H32O16 

MWT = 624.308 		 Proposal #8 

Structure-ID: 37,135,391

 LOVOTONXXBWEEL-DCJNIUKPBM 		  

 Proposal #9 



  2.16 

Details

Different pattern		 Structure diagram  C33H32O10 

MWT = 588.363 		 Proposal #9 

Structure-ID: 36,659,585

 JGWZSZSEHHNPCR-UHFFFAOYAD 		  

 Proposal #10 



  2.16 

Details

Different pattern		 Structure diagram  C33H32O10 

MWT = 588.363 		 Proposal #10 

Structure-ID: 79,523,664

 JGWZSZSEHHNPCR-NSJVFKKDBL 		  

 Proposal #11 



  2.19 

Details

Different pattern		 Structure diagram  C30H29NO9 

MWT = 547.338 		 Proposal #11 

Structure-ID: 81,165,638

 YCYRMTDEEUGSQO-SKCUWOTOBO 		  

 Proposal #12 



  2.19 

Details

Different pattern		 Structure diagram  C30H29NO9 

MWT = 547.338 		 Proposal #12 

Structure-ID: 7,334,340

 YCYRMTDEEUGSQO-RBISFHTEBS 		  

 Proposal #13 



  2.20 

Details

Different pattern		 Structure diagram  C36H28O11 

MWT = 636.396 		 Proposal #13 

Structure-ID: 44,581,978

 QELMHHRFQHXGAO-YLZVMKDDBO 		  

 Proposal #14 



  2.22 

Details

Different pattern		 Structure diagram  C37H26O11 

MWT = 646.407 		 Proposal #14 

Structure-ID: 44,550,816

 CSURFSYIPWJGRK-LBXGSASVBB 		  

 Proposal #15 



  2.24 

Details 		Structure diagram  C22H18O10.C17H14O4 

MWT = 724.429 		 Proposal #15 

Structure-ID: 8,076,464

 VYUJFEJSRCUIKB-UHFFFAOYAT 		  

 Proposal #16 



  2.27 

Details

Different pattern		 Structure diagram  C30H28O10 

MWT = 548.330 		 Proposal #16 

Structure-ID: 36,707,562

 UMHUIUBPLNPTMK-UHFFFAOYAU 		  

 Proposal #17 



  2.27 

Details

Different pattern		 Structure diagram  C39H34N2O9 

MWT = 674.445 		 Proposal #17 

Structure-ID: 23,881,617

 VULQLTOYHNVASU-FYWRMAATBG 		  

 Proposal #18 



  2.27 

Details

Different pattern		 Structure diagram  C39H34N2O9 

MWT = 674.445 		 Proposal #18 

Structure-ID: 81,192,324

 VULQLTOYHNVASU-VEYGRBDABJ 		  

 Proposal #19 



  2.28 

Details

Different pattern		 Structure diagram  C28H32O16 

MWT = 624.308 		 Proposal #19 

Structure-ID: 37,135,392

 LOVOTONXXBWEEL-NQEJBGEQBZ 		  

 Proposal #20 



  2.29 

Details

Different pattern		 Structure diagram  C37H32O13 

MWT = 684.407 		 Proposal #20 

Structure-ID: 85,780,082

 NBAWIKFNFWOFRT-WWDJOLSMBX 		  

 Proposal #21 



  2.35 

Details

Different pattern		 Structure diagram  C45H54N6O9S 

MWT = 854.608 		 Proposal #21 

Structure-ID: 24,458,478

 GGKVTMPLEOODRX-RRDGWSIQBW 		  

 Proposal #22 



  2.35 

Details

Different pattern		 Structure diagram  C22H18O10.C16H18O4 

MWT = 716.418 		 Proposal #22 

Structure-ID: 8,076,621

 ONBQIVLYNCYRHK-UHFFFAOYAY 		  

 Proposal #23 



  2.35 

Details

Different pattern		 Structure diagram  C35H32N2O9 

MWT = 624.401 		 Proposal #23 

Structure-ID: 7,310,115

 UIEVLPRKYIOBRT-KRWDZBQOBR 		  

 Proposal #24 



  2.36 

Details

Different pattern		 Structure diagram  C40H52N6O9S 

MWT = 792.553 		 Proposal #24 

Structure-ID: 24,697,070

 ZJLHQUDFYRSQRM-HMYPYHCQBB 		  



Detailled Analysis



Structure Proposal #1

 Structure 
 Similarity Measure 
Structure

Deviation = 1.55 ppm
Similarity = 97 %

C19H21NO8

MWT = 391.22

  Search Web for this structure:  

UTHVOLHTYQBNHY

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #2

 Structure 
 Similarity Measure 
Structure

Deviation = 1.69 ppm
Similarity = 89 %

C23H22O6.C15H10O7

MWT = 696.42

  Search Web for this structure:  

BFRWLXZOFXQFJV

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #3

 Structure 
 Similarity Measure 
Structure

Deviation = 1.78 ppm
Similarity = 90 %

C26H26O6.C15H10O7

MWT = 736.45

  Search Web for this structure:  

WIJRQEGGMARRGA

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #4

 Structure 
 Similarity Measure 
Structure

Deviation = 1.82 ppm
Similarity = 92 %

C19H16O6

MWT = 340.21

  Search Web for this structure:  

FDTSMQAHJQWMRR

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #5

 Structure 
 Similarity Measure 
Structure

Deviation = 1.86 ppm
Similarity = 90 %

C26H22O10.C20H18NO4

MWT = 830.51

  Search Web for this structure:  

BKAQIJPGVWTHRS

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #6

 Structure 
 Similarity Measure 
Structure

Deviation = 2.00 ppm
Similarity = 95 %

C21H18O7

MWT = 382.23

  Search Web for this structure:  

WHEMTMQWUKJLIV

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #7

 Structure 
 Similarity Measure 
Structure

Deviation = 2.02 ppm
Similarity = 85 %

C24H24O6

MWT = 408.26

  Search Web for this structure:  

OCYZJBDJUYIHMM

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
2D Structure Representation
 2D Matching Map 
Structure
2D Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #8

 Structure 
 Similarity Measure 
Structure

Deviation = 2.09 ppm
Similarity = 86 %
(Different pattern)

C28H32O16

MWT = 624.31

  Search Web for this structure:  

LOVOTONXXBWEEL

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #9

 Structure 
 Similarity Measure 
Structure

Deviation = 2.16 ppm
Similarity = 86 %
(Different pattern)

C33H32O10

MWT = 588.36

  Search Web for this structure:  

JGWZSZSEHHNPCR

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #10

 Structure 
 Similarity Measure 
Structure

Deviation = 2.16 ppm
Similarity = 86 %
(Different pattern)

C33H32O10

MWT = 588.36

  Search Web for this structure:  

JGWZSZSEHHNPCR

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
2D Structure Representation
 2D Matching Map 
Structure
2D Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #11

 Structure 
 Similarity Measure 
Structure

Deviation = 2.19 ppm
Similarity = 88 %
(Different pattern)

C30H29NO9

MWT = 547.34

  Search Web for this structure:  

YCYRMTDEEUGSQO

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
2D Structure Representation
 2D Matching Map 
Structure
2D Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #12

 Structure 
 Similarity Measure 
Structure

Deviation = 2.19 ppm
Similarity = 88 %
(Different pattern)

C30H29NO9

MWT = 547.34

  Search Web for this structure:  

YCYRMTDEEUGSQO

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
2D Structure Representation
 2D Matching Map 
Structure
2D Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #13

 Structure 
 Similarity Measure 
Structure

Deviation = 2.20 ppm
Similarity = 89 %
(Different pattern)

C36H28O11

MWT = 636.40

  Search Web for this structure:  

QELMHHRFQHXGAO

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #14

 Structure 
 Similarity Measure 
Structure

Deviation = 2.22 ppm
Similarity = 85 %
(Different pattern)

C37H26O11

MWT = 646.41

  Search Web for this structure:  

CSURFSYIPWJGRK

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #15

 Structure 
 Similarity Measure 
Structure

Deviation = 2.24 ppm
Similarity = 86 %

C22H18O10.C17H14O4

MWT = 724.43

  Search Web for this structure:  

VYUJFEJSRCUIKB

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #16

 Structure 
 Similarity Measure 
Structure

Deviation = 2.27 ppm
Similarity = 85 %
(Different pattern)

C30H28O10

MWT = 548.33

  Search Web for this structure:  

UMHUIUBPLNPTMK

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #17

 Structure 
 Similarity Measure 
Structure

Deviation = 2.27 ppm
Similarity = 83 %
(Different pattern)

C39H34N2O9

MWT = 674.44

  Search Web for this structure:  

VULQLTOYHNVASU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #18

 Structure 
 Similarity Measure 
Structure

Deviation = 2.27 ppm
Similarity = 83 %
(Different pattern)

C39H34N2O9

MWT = 674.44

  Search Web for this structure:  

VULQLTOYHNVASU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
2D Structure Representation
 2D Matching Map 
Structure
2D Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #19

 Structure 
 Similarity Measure 
Structure

Deviation = 2.28 ppm
Similarity = 84 %
(Different pattern)

C28H32O16

MWT = 624.31

  Search Web for this structure:  

LOVOTONXXBWEEL

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #20

 Structure 
 Similarity Measure 
Structure

Deviation = 2.29 ppm
Similarity = 84 %
(Different pattern)

C37H32O13

MWT = 684.41

  Search Web for this structure:  

NBAWIKFNFWOFRT

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
2D Structure Representation
 2D Matching Map 
Structure
2D Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #21

 Structure 
 Similarity Measure 
Structure

Deviation = 2.35 ppm
Similarity = 80 %
(Different pattern)

C45H54N6O9S

MWT = 854.61

  Search Web for this structure:  

GGKVTMPLEOODRX

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #22

 Structure 
 Similarity Measure 
Structure

Deviation = 2.35 ppm
Similarity = 80 %
(Different pattern)

C22H18O10.C16H18O4

MWT = 716.42

  Search Web for this structure:  

ONBQIVLYNCYRHK

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #23

 Structure 
 Similarity Measure 
Structure

Deviation = 2.35 ppm
Similarity = 87 %
(Different pattern)

C35H32N2O9

MWT = 624.40

  Search Web for this structure:  

UIEVLPRKYIOBRT

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
2D Structure Representation
 2D Matching Map 
Structure
2D Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #24

 Structure 
 Similarity Measure 
Structure

Deviation = 2.36 ppm
Similarity = 78 %
(Different pattern)

C40H52N6O9S

MWT = 792.55

  Search Web for this structure:  

ZJLHQUDFYRSQRM

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Summary of the 20 most frequently occurring parent ring systems
within the 152 best-fitting entries




Occurence:

10 in 152		 Structure
Occurence:

9 in 152		 Structure
Occurence:

6 in 152		 Structure
Occurence:

6 in 152		 Structure
Occurence:

4 in 152		 Structure
Occurence:

4 in 152		 Structure
Occurence:

3 in 152		 Structure
Occurence:

3 in 152		 Structure
Occurence:

3 in 152		 Structure
Occurence:

3 in 152		 Structure
Occurence:

3 in 152		 Structure
Occurence:

3 in 152		 Structure
Occurence:

2 in 152		 Structure
Occurence:

2 in 152		 Structure
Occurence:

2 in 152		 Structure
Occurence:

2 in 152		 Structure
Occurence:

2 in 152		 Structure
Occurence:

2 in 152		 Structure
Occurence:

2 in 152		 Structure
Occurence:

2 in 152		 Structure


Summary of the 20 most frequently occurring parent ring systems
within the 802 best-fitting entries




Occurence:

19 in 802		 Structure
Occurence:

10 in 802		 Structure
Occurence:

10 in 802		 Structure
Occurence:

9 in 802		 Structure
Occurence:

8 in 802		 Structure
Occurence:

7 in 802		 Structure
Occurence:

7 in 802		 Structure
Occurence:

6 in 802		 Structure
Occurence:

6 in 802		 Structure
Occurence:

6 in 802		 Structure
Occurence:

6 in 802		 Structure
Occurence:

5 in 802		 Structure
Occurence:

5 in 802		 Structure
Occurence:

5 in 802		 Structure
Occurence:

5 in 802		 Structure
Occurence:

4 in 802		 Structure
Occurence:

4 in 802		 Structure
Occurence:

4 in 802		 Structure
Occurence:

4 in 802		 Structure
Occurence:

4 in 802		 Structure


Summary of Processing


 Checking existence of data and counting them: 
107,426,223 entries in 1.656 seconds 
  Applying restraints from elemental composition:  
  6.877 seconds, 106,063,386 entries remain  
  Applying restraints from number of signals:  
  2.999 seconds, 106,063,386 entries remain  
 Searching 1,956,285,417 chemical shift values line-per-line: 
  102.744 seconds 
 Best 883 entries selected for analysis: 
  12.235 seconds 
 Ranking of 883 entries by similarity: 
  98.261 seconds 
 Deviation of best match: 
  1.55 ppm 
 Creating table and linking 883 structures to 475,802 INCHIKEY-pages: 
  2.829 seconds 
  Detailled Analysis of 24 structures including graphical representation:  
  29.352 seconds 
 Analysis of 802 structures for common parent ring systems: 
  0.002 seconds 
 336,922 structures processed per second 
 Total CPU-usage: 
  274.656 seconds 
 Data transferred from disk: 
 2,187 MBytes out of 1,695,823 MBytes
 Program version: 
 20210607_2-3D-zip/00
 Machine: 
 I9-9900K / 16x3.60GHz 


Page written by Wolfgang Robien using CSEARCH-Technology
Page written on 2024:11:05 at 13:23
Page finished on 2024:11:05 at 13:32

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