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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:00:27 UTC

Update Date

2021-09-26 23:01:14 UTC

HMDB ID

HMDB0250034

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide

Description

N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review very few articles have been published on N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[1'-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112109002D          

 33 37  0  0  0  0            999 V2000
   -5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  3  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0254786
     RDKit          3D
Methanesulfonamide, N-(1'-(6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl)-3,4-dih...
 62 66  0  0  0  0  0  0  0  0999 V2000
    8.1320    0.3896   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467   -1.1545   -0.2351 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7755   -2.3041   -1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573   -1.3827    0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918   -1.0387    1.0763 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142   -0.7554    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    0.0969    2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    0.3901    2.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -0.1542    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -0.9944    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243   -1.2834    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -1.5691   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -1.9154   -1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -0.5368   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    0.1184    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    1.5709   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850    1.8682   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849    1.5417    0.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    1.7465   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    2.1365    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6101    2.0253    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    0.5804   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9204   -0.0688    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0529   -1.4442    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1904   -2.1549    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1128   -2.7401    1.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0819   -2.1472   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -1.4727   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8542   -0.1125   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    0.6454   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    0.2933    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -0.5770    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    0.1077    1.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512    0.7116   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619    0.3008   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816    1.1363   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.2041    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    0.5582    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    1.0589    2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -1.9419   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -2.4442   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528   -1.9666   -2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    0.2376   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -0.9782   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    2.2512    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.8683   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    2.9716   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    1.3851   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221    2.6836   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150    3.1947    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    1.4859    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439    2.5729   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964    2.4944    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6850    0.4563    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -3.2013   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194   -1.9992   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -0.0539   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    1.0579   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.5116    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -0.3161    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -1.3582    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -1.1780   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
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 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  3  0
 24 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 15 33  1  0
 11  6  1  0
 32 15  1  0
 33  9  1  0
 30 19  1  0
 29 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
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 13 42  1  0
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 27 55  1  0
 28 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
M  END


  Mrv1652309112109002D          

 33 37  0  0  0  0            999 V2000
   -5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  3  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250034

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)NC1=CC2=C(OC3(CCN(CC3)C3CCC4=C(C3)C=CC(=C4)C#N)CC2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29N3O4S/c1-33(30,31)27-20-5-7-24-22(14-20)23(29)15-25(32-24)8-10-28(11-9-25)21-6-4-18-12-17(16-26)2-3-19(18)13-21/h2-3,5,7,12,14,21,23,27,29H,4,6,8-11,13,15H2,1H3

> <INCHI_KEY>
NIYGLRKUBPNXQS-UHFFFAOYSA-N

> <FORMULA>
C25H29N3O4S

> <MOLECULAR_WEIGHT>
467.58

> <EXACT_MASS>
467.1878776

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.03630871704685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1'-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-6-yl]methanesulfonamide

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
1.5454546776503257

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.056749614816606

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.387521098980665

> <JCHEM_PKA_STRONGEST_BASIC>
9.09574560401776

> <JCHEM_POLAR_SURFACE_AREA>
102.66000000000001

> <JCHEM_REFRACTIVITY>
126.59759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1'-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-6-yl]methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254786
     RDKit          3D
Methanesulfonamide, N-(1'-(6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl)-3,4-dih...
 62 66  0  0  0  0  0  0  0  0999 V2000
    8.1320    0.3896   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467   -1.1545   -0.2351 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7755   -2.3041   -1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573   -1.3827    0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918   -1.0387    1.0763 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142   -0.7554    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    0.0969    2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    0.3901    2.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -0.1542    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -0.9944    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243   -1.2834    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -1.5691   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -1.9154   -1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -0.5368   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    0.1184    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    1.5709   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850    1.8682   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849    1.5417    0.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    1.7465   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    2.1365    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6101    2.0253    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    0.5804   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9204   -0.0688    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0529   -1.4442    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1904   -2.1549    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1128   -2.7401    1.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0819   -2.1472   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -1.4727   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8542   -0.1125   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    0.6454   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    0.2933    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -0.5770    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    0.1077    1.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512    0.7116   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619    0.3008   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816    1.1363   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.2041    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    0.5582    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    1.0589    2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -1.9419   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -2.4442   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528   -1.9666   -2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    0.2376   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -0.9782   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    2.2512    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.8683   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    2.9716   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    1.3851   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221    2.6836   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150    3.1947    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    1.4859    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439    2.5729   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964    2.4944    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6850    0.4563    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -3.2013   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194   -1.9992   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -0.0539   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    1.0579   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.5116    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -0.3161    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -1.3582    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -1.1780   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  3  0
 24 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 15 33  1  0
 11  6  1  0
 32 15  1  0
 33  9  1  0
 30 19  1  0
 29 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 27 55  1  0
 28 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.336  19.250   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -9.336  17.710   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0     -10.876  17.710   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.796  17.710   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -9.336  16.170   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.334  10.010   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.002   6.160   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   18   31                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   22                                                       
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   13   32                                                       
CONECT   32   31    8   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0254786
HETATM    1  C1  UNL     1       8.132   0.390  -1.118  1.00  0.00           C  
HETATM    2  S1  UNL     1       8.047  -1.154  -0.235  1.00  0.00           S  
HETATM    3  O1  UNL     1       7.775  -2.304  -1.151  1.00  0.00           O  
HETATM    4  O2  UNL     1       9.457  -1.383   0.286  1.00  0.00           O  
HETATM    5  N1  UNL     1       6.992  -1.039   1.076  1.00  0.00           N  
HETATM    6  C2  UNL     1       5.614  -0.755   1.071  1.00  0.00           C  
HETATM    7  C3  UNL     1       5.094   0.097   2.040  1.00  0.00           C  
HETATM    8  C4  UNL     1       3.745   0.390   2.091  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.870  -0.154   1.179  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.362  -0.994   0.216  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.724  -1.283   0.175  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.414  -1.569  -0.767  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.075  -1.915  -1.960  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.397  -0.537  -1.137  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.706   0.118   0.019  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.474   1.571  -0.315  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.885   1.868  -0.844  1.00  0.00           C  
HETATM   18  N2  UNL     1      -1.885   1.542   0.151  1.00  0.00           N  
HETATM   19  C13 UNL     1      -3.227   1.747  -0.373  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.185   2.136   0.711  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.610   2.025   0.142  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.816   0.580  -0.072  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.920  -0.069   0.406  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.053  -1.444   0.173  1.00  0.00           C  
HETATM   25  C19 UNL     1      -8.190  -2.155   0.664  1.00  0.00           C  
HETATM   26  N3  UNL     1      -9.113  -2.740   1.057  1.00  0.00           N  
HETATM   27  C20 UNL     1      -6.082  -2.147  -0.534  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.981  -1.473  -1.005  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.854  -0.113  -0.772  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.685   0.645  -1.265  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.687   0.293   0.800  1.00  0.00           C  
HETATM   32  C25 UNL     1      -0.612  -0.577   0.240  1.00  0.00           C  
HETATM   33  O4  UNL     1       1.510   0.108   1.192  1.00  0.00           O  
HETATM   34  H1  UNL     1       7.151   0.712  -1.503  1.00  0.00           H  
HETATM   35  H2  UNL     1       8.862   0.301  -1.976  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.582   1.136  -0.438  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.422  -1.204   2.041  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.726   0.558   2.785  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.316   1.059   2.845  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.098  -1.942  -0.583  1.00  0.00           H  
HETATM   41  H8  UNL     1       1.875  -2.444  -0.347  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.453  -1.967  -2.728  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.920   0.238  -1.766  1.00  0.00           H  
HETATM   44  H11 UNL     1       0.626  -0.978  -1.834  1.00  0.00           H  
HETATM   45  H12 UNL     1       0.697   2.251   0.543  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.208   1.868  -1.120  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.937   2.972  -1.001  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.081   1.385  -1.823  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.122   2.684  -1.015  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.015   3.195   0.974  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.138   1.486   1.602  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.644   2.573  -0.834  1.00  0.00           H  
HETATM   53  H20 UNL     1      -6.296   2.494   0.850  1.00  0.00           H  
HETATM   54  H21 UNL     1      -7.685   0.456   0.956  1.00  0.00           H  
HETATM   55  H22 UNL     1      -6.239  -3.201  -0.680  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.219  -1.999  -1.560  1.00  0.00           H  
HETATM   57  H24 UNL     1      -2.847  -0.054  -1.543  1.00  0.00           H  
HETATM   58  H25 UNL     1      -4.013   1.058  -2.270  1.00  0.00           H  
HETATM   59  H26 UNL     1      -1.386   0.512   1.870  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.606  -0.316   0.880  1.00  0.00           H  
HETATM   61  H28 UNL     1      -0.398  -1.358   1.031  1.00  0.00           H  
HETATM   62  H29 UNL     1      -0.912  -1.178  -0.648  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   37
CONECT    6    7    7   11
CONECT    7    8   38
CONECT    8    9    9   39
CONECT    9   10   33
CONECT   10   11   11   12
CONECT   11   40
CONECT   12   13   14   41
CONECT   13   42
CONECT   14   15   43   44
CONECT   15   16   32   33
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   31
CONECT   19   20   30   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   23   29
CONECT   23   24   54
CONECT   24   25   27   27
CONECT   25   26   26   26
CONECT   27   28   55
CONECT   28   29   29   56
CONECT   29   30
CONECT   30   57   58
CONECT   31   32   59   60
CONECT   32   61   62
END

HMDB0254786
     RDKit          3D
Methanesulfonamide, N-(1'-(6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl)-3,4-dih...
 62 66  0  0  0  0  0  0  0  0999 V2000
    8.1320    0.3896   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467   -1.1545   -0.2351 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7755   -2.3041   -1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573   -1.3827    0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918   -1.0387    1.0763 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142   -0.7554    1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    0.0969    2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    0.3901    2.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -0.1542    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -0.9944    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243   -1.2834    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -1.5691   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -1.9154   -1.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -0.5368   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    0.1184    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    1.5709   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850    1.8682   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849    1.5417    0.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    1.7465   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    2.1365    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6101    2.0253    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    0.5804   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9204   -0.0688    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0529   -1.4442    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1904   -2.1549    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1128   -2.7401    1.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0819   -2.1472   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -1.4727   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8542   -0.1125   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847    0.6454   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    0.2933    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -0.5770    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    0.1077    1.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1512    0.7116   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619    0.3008   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816    1.1363   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.2041    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    0.5582    2.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    1.0589    2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -1.9419   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -2.4442   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528   -1.9666   -2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    0.2376   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -0.9782   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    2.2512    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.8683   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    2.9716   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    1.3851   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221    2.6836   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150    3.1947    0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    1.4859    1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439    2.5729   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2964    2.4944    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6850    0.4563    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2391   -3.2013   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194   -1.9992   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -0.0539   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    1.0579   -2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862    0.5116    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -0.3161    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -1.3582    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -1.1780   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
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 24 25  1  0
 25 26  3  0
 24 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 15 33  1  0
 11  6  1  0
 32 15  1  0
 33  9  1  0
 30 19  1  0
 29 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
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 32 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulphonamide	Generator
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-6-yl]methanesulphonamide	HMDB

Chemical Formula

C₂₅H₂₉N₃O₄S

Average Molecular Weight

467.58

Monoisotopic Molecular Weight

467.1878776

IUPAC Name

N-[1'-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-6-yl]methanesulfonamide

Traditional Name

N-[1'-(6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-6-yl]methanesulfonamide

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)NC1=CC2=C(OC3(CCN(CC3)C3CCC4=C(C3)C=CC(=C4)C#N)CC2O)C=C1

InChI Identifier

InChI=1S/C25H29N3O4S/c1-33(30,31)27-20-5-7-24-22(14-20)23(29)15-25(32-24)8-10-28(11-9-25)21-6-4-18-12-17(16-26)2-3-19(18)13-21/h2-3,5,7,12,14,21,23,27,29H,4,6,8-11,13,15H2,1H3

InChI Key

NIYGLRKUBPNXQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Chromane
Benzopyran
Tetralin
1-benzopyran
Sulfanilide
Alkyl aryl ether
Aralkylamine
Organosulfonic acid amide
Piperidine
Organic sulfonic acid amide
Aminosulfonyl compound
Organosulfonic acid or derivatives
Sulfonyl
Organic sulfonic acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ether
Carbonitrile
Nitrile
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Alcohol
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.11	ALOGPS
logP	1.55	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.39	ChemAxon
pKa (Strongest Basic)	9.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.66 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	126.6 m³·mol⁻¹	ChemAxon
Polarizability	51.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	213.96	30932474
DeepCCS	[M-H]-	211.602	30932474
DeepCCS	[M-2H]-	244.489	30932474
DeepCCS	[M+Na]+	220.053	30932474
AllCCS	[M+H]+	209.5	32859911
AllCCS	[M+H-H2O]+	207.7	32859911
AllCCS	[M+NH4]+	211.1	32859911
AllCCS	[M+Na]+	211.6	32859911
AllCCS	[M-H]-	202.2	32859911
AllCCS	[M+Na-2H]-	203.3	32859911
AllCCS	[M+HCOO]-	204.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,1TMS,isomer #1	C[Si](C)(C)OC1CC2(CCN(C3CCC4=CC(C#N)=CC=C4C3)CC2)OC2=CC=C(NS(C)(=O)=O)C=C21	4272.1	Semi standard non polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,1TMS,isomer #1	C[Si](C)(C)OC1CC2(CCN(C3CCC4=CC(C#N)=CC=C4C3)CC2)OC2=CC=C(NS(C)(=O)=O)C=C21	3973.3	Standard non polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,1TMS,isomer #1	C[Si](C)(C)OC1CC2(CCN(C3CCC4=CC(C#N)=CC=C4C3)CC2)OC2=CC=C(NS(C)(=O)=O)C=C21	5359.6	Standard polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2OC3(CCN(C4CCC5=CC(C#N)=CC=C5C4)CC3)CC(O)C2=C1)S(C)(=O)=O	4177.8	Semi standard non polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2OC3(CCN(C4CCC5=CC(C#N)=CC=C5C4)CC3)CC(O)C2=C1)S(C)(=O)=O	4123.5	Standard non polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2OC3(CCN(C4CCC5=CC(C#N)=CC=C5C4)CC3)CC(O)C2=C1)S(C)(=O)=O	5307.9	Standard polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,2TMS,isomer #1	C[Si](C)(C)OC1CC2(CCN(C3CCC4=CC(C#N)=CC=C4C3)CC2)OC2=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C21	4025.7	Semi standard non polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,2TMS,isomer #1	C[Si](C)(C)OC1CC2(CCN(C3CCC4=CC(C#N)=CC=C4C3)CC2)OC2=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C21	4151.9	Standard non polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,2TMS,isomer #1	C[Si](C)(C)OC1CC2(CCN(C3CCC4=CC(C#N)=CC=C4C3)CC2)OC2=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C21	5208.8	Standard polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC2(CCN(C3CCC4=CC(C#N)=CC=C4C3)CC2)OC2=CC=C(NS(C)(=O)=O)C=C21	4502.6	Semi standard non polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC2(CCN(C3CCC4=CC(C#N)=CC=C4C3)CC2)OC2=CC=C(NS(C)(=O)=O)C=C21	4249.4	Standard non polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC2(CCN(C3CCC4=CC(C#N)=CC=C4C3)CC2)OC2=CC=C(NS(C)(=O)=O)C=C21	5468.8	Standard polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2OC3(CCN(C4CCC5=CC(C#N)=CC=C5C4)CC3)CC(O)C2=C1)S(C)(=O)=O	4398.7	Semi standard non polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2OC3(CCN(C4CCC5=CC(C#N)=CC=C5C4)CC3)CC(O)C2=C1)S(C)(=O)=O	4375.9	Standard non polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2OC3(CCN(C4CCC5=CC(C#N)=CC=C5C4)CC3)CC(O)C2=C1)S(C)(=O)=O	5415.1	Standard polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC2(CCN(C3CCC4=CC(C#N)=CC=C4C3)CC2)OC2=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C21	4467.1	Semi standard non polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC2(CCN(C3CCC4=CC(C#N)=CC=C4C3)CC2)OC2=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C21	4673.5	Standard non polar	33892256
N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC2(CCN(C3CCC4=CC(C#N)=CC=C4C3)CC2)OC2=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C21	5322.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fg9-0609500000-4068b2d40c06477538ef	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide 10V, Positive-QTOF	splash10-014i-0000900000-c103c13cdfd1f3f6af8c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide 20V, Positive-QTOF	splash10-014i-0111900000-be6778ce74e8fab27076	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide 40V, Positive-QTOF	splash10-0uki-0396100000-8c4d697fb1740a45a1ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide 10V, Negative-QTOF	splash10-014i-1001900000-a5e0f5247a7ad7ee4657	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide 20V, Negative-QTOF	splash10-014i-2123900000-3e455177251e672c48fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide 40V, Negative-QTOF	splash10-016r-4932100000-fc9fe592935c2067588c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

113297

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127718

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide (HMDB0250034)

MOL for HMDB0250034 (N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide)

3D MOL for HMDB0250034 (N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide)

3D SDF for HMDB0250034 (N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide)

3D-SDF for HMDB0250034 (N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide)

PDB for HMDB0250034 (N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide)

3D PDB for HMDB0250034 (N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide)

SMILES for HMDB0250034 (N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide)

INCHI for HMDB0250034 (N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide)

Structure for HMDB0250034 (N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide)

3D Structure for HMDB0250034 (N-[1'-(6-Cyano-1,2,3,4-tetrahydronaphthalen-2-yl)-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra