Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:28:20 UTC

Update Date

2021-09-26 23:01:55 UTC

HMDB ID

HMDB0250459

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline

Description

(R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on (R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). (r)-4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1h-pyrazolo[3,4-g]isoquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline 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

  Mrv1652309112109282D          

 37 41  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623   -3.3934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  7 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END

HMDB0250459
     RDKit          3D
(R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfon...
 62 66  0  0  0  0  0  0  0  0999 V2000
   -2.0992   -5.1325   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -4.1997    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -2.8876    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -2.6858    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -1.1380    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -0.7278    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -0.2366    1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -0.0960    3.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    0.5414    2.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    0.7911    1.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    1.3545    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5167    2.4296    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6241    2.9306    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0189    2.2640   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1089    2.7412   -1.5574 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2968    1.1775   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887    0.6885   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    0.3042    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.1854   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.4797   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -0.4121   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    0.4603   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    0.1737   -0.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.0788    0.4067 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6870    0.4224    1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    2.4294    0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404    1.4153   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.6476    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179    2.9548   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9465    2.0419   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828    2.3683   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    3.6201   -1.3761 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019    1.4198   -1.7590 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0912    2.2460    0.3106 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023    0.8328   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    0.5232   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.1274    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -4.6093   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -6.0252    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -5.5066   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -4.2663    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -4.5891    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -3.0923   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -3.0644    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.0637    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -1.5951    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -0.4670    3.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556    3.0050    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1357    3.8268    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265    0.6926   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -0.1817   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    0.6539   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    0.0543   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -1.4435   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.2410   -2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    1.5089   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    3.3762    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    3.9222    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551    0.1119   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -0.4400   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -1.1450    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -1.9501   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 30 35  1  0
 35 36  2  0
 23 37  1  0
 20  5  1  0
 36 27  1  0
 37  5  1  0
 18  7  2  0
 17 11  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
 12 48  1  0
 13 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 28 57  1  0
 29 58  1  0
 35 59  1  0
 36 60  1  0
 37 61  1  0
 37 62  1  0
M  END

  Mrv1652309112109282D          

 37 41  0  0  0  0            999 V2000
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623   -3.3934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  7 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250459

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCC12CN(CCC1=CC1=C(C2)C=NN1C1=CC=C(F)C=C1)S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H25F4N3O3S/c1-2-36-17-25-14-18-15-31-33(22-7-5-21(27)6-8-22)24(18)13-20(25)11-12-32(16-25)37(34,35)23-9-3-19(4-10-23)26(28,29)30/h3-10,13,15H,2,11-12,14,16-17H2,1H3

> <INCHI_KEY>
SLKURXRZHJOZOD-UHFFFAOYSA-N

> <FORMULA>
C26H25F4N3O3S

> <MOLECULAR_WEIGHT>
535.56

> <EXACT_MASS>
535.155275503

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.014066824930815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)benzenesulfonyl]-1H,4H,4aH,5H,6H,7H,8H-pyrido[3,4-f]indazole

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.513140949

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0456422212703145

> <JCHEM_POLAR_SURFACE_AREA>
64.43

> <JCHEM_REFRACTIVITY>
133.45739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)benzenesulfonyl]-4H,5H,7H,8H-pyrido[3,4-f]indazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250459
     RDKit          3D
(R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfon...
 62 66  0  0  0  0  0  0  0  0999 V2000
   -2.0992   -5.1325   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -4.1997    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -2.8876    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -2.6858    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -1.1380    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -0.7278    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -0.2366    1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -0.0960    3.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    0.5414    2.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    0.7911    1.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    1.3545    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5167    2.4296    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6241    2.9306    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0189    2.2640   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1089    2.7412   -1.5574 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2968    1.1775   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887    0.6885   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    0.3042    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.1854   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.4797   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -0.4121   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    0.4603   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    0.1737   -0.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.0788    0.4067 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6870    0.4224    1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    2.4294    0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404    1.4153   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.6476    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179    2.9548   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9465    2.0419   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828    2.3683   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    3.6201   -1.3761 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019    1.4198   -1.7590 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0912    2.2460    0.3106 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023    0.8328   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    0.5232   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.1274    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -4.6093   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -6.0252    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -5.5066   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -4.2663    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -4.5891    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -3.0923   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -3.0644    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.0637    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -1.5951    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -0.4670    3.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556    3.0050    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1357    3.8268    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265    0.6926   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -0.1817   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    0.6539   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    0.0543   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -1.4435   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.2410   -2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    1.5089   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    3.3762    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    3.9222    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551    0.1119   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -0.4400   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -1.1450    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -1.9501   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 30 35  1  0
 35 36  2  0
 23 37  1  0
 20  5  1  0
 36 27  1  0
 37  5  1  0
 18  7  2  0
 17 11  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
 12 48  1  0
 13 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 28 57  1  0
 29 58  1  0
 35 59  1  0
 36 60  1  0
 37 61  1  0
 37 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      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      -1.334   2.310   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      -2.104   0.976   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.564   3.644   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0      -8.002   6.160   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      -7.438   4.056   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      -5.898   6.724   0.000  0.00  0.00           F+0
HETATM   28  N   UNK     0       6.799  -0.476   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       7.705   0.770   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.275  -1.941   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.782  -2.261   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.257  -3.725   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.227  -4.870   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.721  -4.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.245  -3.085   0.000  0.00  0.00           C+0
HETATM   37  F   UNK     0       8.703  -6.334   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   14                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   30                                                  
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    5                                                       
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28    8   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29    7                                                       
CONECT   31   28   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0250459
HETATM    1  C1  UNL     1      -2.099  -5.133  -0.121  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.051  -4.200   1.060  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.725  -2.888   0.790  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.448  -2.686   0.352  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.189  -1.138   0.353  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.501  -0.728   1.725  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.919  -0.237   1.859  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.704  -0.096   3.035  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.806   0.541   2.607  1.00  0.00           N  
HETATM   10  N2  UNL     1      -3.743   0.791   1.297  1.00  0.00           N  
HETATM   11  C8  UNL     1      -4.791   1.354   0.544  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.517   2.430   0.913  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.624   2.931   0.237  1.00  0.00           C  
HETATM   14  C11 UNL     1      -7.019   2.264  -0.921  1.00  0.00           C  
HETATM   15  F1  UNL     1      -8.109   2.741  -1.557  1.00  0.00           F  
HETATM   16  C12 UNL     1      -6.297   1.178  -1.311  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.189   0.689  -0.627  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.554   0.304   0.814  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.987   0.185  -0.534  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.866  -0.480  -0.717  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.122  -0.412  -2.076  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.160   0.460  -1.784  1.00  0.00           C  
HETATM   23  N3  UNL     1       1.620   0.174  -0.518  1.00  0.00           N  
HETATM   24  S1  UNL     1       2.634   1.079   0.407  1.00  0.00           S  
HETATM   25  O2  UNL     1       2.687   0.422   1.807  1.00  0.00           O  
HETATM   26  O3  UNL     1       1.938   2.429   0.675  1.00  0.00           O  
HETATM   27  C19 UNL     1       4.240   1.415  -0.093  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.810   2.648   0.238  1.00  0.00           C  
HETATM   29  C21 UNL     1       6.118   2.955  -0.033  1.00  0.00           C  
HETATM   30  C22 UNL     1       6.946   2.042  -0.665  1.00  0.00           C  
HETATM   31  C23 UNL     1       8.383   2.368  -0.868  1.00  0.00           C  
HETATM   32  F2  UNL     1       8.552   3.620  -1.376  1.00  0.00           F  
HETATM   33  F3  UNL     1       8.902   1.420  -1.759  1.00  0.00           F  
HETATM   34  F4  UNL     1       9.091   2.246   0.311  1.00  0.00           F  
HETATM   35  C24 UNL     1       6.402   0.833  -1.002  1.00  0.00           C  
HETATM   36  C25 UNL     1       5.069   0.523  -0.716  1.00  0.00           C  
HETATM   37  C26 UNL     1       1.334  -1.127   0.059  1.00  0.00           C  
HETATM   38  H1  UNL     1      -1.793  -4.609  -1.033  1.00  0.00           H  
HETATM   39  H2  UNL     1      -1.482  -6.025   0.060  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.160  -5.507  -0.280  1.00  0.00           H  
HETATM   41  H4  UNL     1      -3.003  -4.266   1.625  1.00  0.00           H  
HETATM   42  H5  UNL     1      -1.230  -4.589   1.778  1.00  0.00           H  
HETATM   43  H6  UNL     1      -0.227  -3.092  -0.639  1.00  0.00           H  
HETATM   44  H7  UNL     1       0.297  -3.064   1.044  1.00  0.00           H  
HETATM   45  H8  UNL     1       0.086   0.064   2.181  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.440  -1.595   2.445  1.00  0.00           H  
HETATM   47  H10 UNL     1      -2.389  -0.467   3.989  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.256   3.005   1.821  1.00  0.00           H  
HETATM   49  H12 UNL     1      -7.136   3.827   0.604  1.00  0.00           H  
HETATM   50  H13 UNL     1      -6.626   0.693  -2.238  1.00  0.00           H  
HETATM   51  H14 UNL     1      -4.688  -0.182  -0.983  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.492   0.654  -1.340  1.00  0.00           H  
HETATM   53  H16 UNL     1      -0.775   0.054  -2.813  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.105  -1.444  -2.311  1.00  0.00           H  
HETATM   55  H18 UNL     1       1.794   0.241  -2.669  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.793   1.509  -1.891  1.00  0.00           H  
HETATM   57  H20 UNL     1       4.203   3.376   0.735  1.00  0.00           H  
HETATM   58  H21 UNL     1       6.596   3.922   0.212  1.00  0.00           H  
HETATM   59  H22 UNL     1       7.055   0.112  -1.503  1.00  0.00           H  
HETATM   60  H23 UNL     1       4.682  -0.440  -0.985  1.00  0.00           H  
HETATM   61  H24 UNL     1       1.839  -1.145   1.045  1.00  0.00           H  
HETATM   62  H25 UNL     1       1.622  -1.950  -0.592  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4
CONECT    4    5   43   44
CONECT    5    6   20   37
CONECT    6    7   45   46
CONECT    7    8   18   18
CONECT    8    9    9   47
CONECT    9   10
CONECT   10   11   18
CONECT   11   12   12   17
CONECT   12   13   48
CONECT   13   14   14   49
CONECT   14   15   16
CONECT   16   17   17   50
CONECT   17   51
CONECT   18   19
CONECT   19   20   20   52
CONECT   20   21
CONECT   21   22   53   54
CONECT   22   23   55   56
CONECT   23   24   37
CONECT   24   25   25   26   26
CONECT   24   27
CONECT   27   28   28   36
CONECT   28   29   57
CONECT   29   30   30   58
CONECT   30   31   35
CONECT   31   32   33   34
CONECT   35   36   36   59
CONECT   36   60
CONECT   37   61   62
END

HMDB0250459
     RDKit          3D
(R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfon...
 62 66  0  0  0  0  0  0  0  0999 V2000
   -2.0992   -5.1325   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -4.1997    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -2.8876    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4484   -2.6858    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -1.1380    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -0.7278    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -0.2366    1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044   -0.0960    3.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    0.5414    2.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    0.7911    1.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    1.3545    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5167    2.4296    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6241    2.9306    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0189    2.2640   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1089    2.7412   -1.5574 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2968    1.1775   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887    0.6885   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535    0.3042    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.1854   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.4797   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -0.4121   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601    0.4603   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    0.1737   -0.5180 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.0788    0.4067 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.6870    0.4224    1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    2.4294    0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404    1.4153   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.6476    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179    2.9548   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9465    2.0419   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828    2.3683   -0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    3.6201   -1.3761 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019    1.4198   -1.7590 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0912    2.2460    0.3106 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023    0.8328   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    0.5232   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335   -1.1274    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -4.6093   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825   -6.0252    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601   -5.5066   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -4.2663    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -4.5891    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -3.0923   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -3.0644    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.0637    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -1.5951    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -0.4670    3.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556    3.0050    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1357    3.8268    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265    0.6926   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -0.1817   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    0.6539   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    0.0543   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -1.4435   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.2410   -2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    1.5089   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    3.3762    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    3.9222    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551    0.1119   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -0.4400   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -1.1450    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -1.9501   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 30 35  1  0
 35 36  2  0
 23 37  1  0
 20  5  1  0
 36 27  1  0
 37  5  1  0
 18  7  2  0
 17 11  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
 12 48  1  0
 13 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 28 57  1  0
 29 58  1  0
 35 59  1  0
 36 60  1  0
 37 61  1  0
 37 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(R)-4a-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulphonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline	Generator

Chemical Formula

C₂₆H₂₅F₄N₃O₃S

Average Molecular Weight

535.56

Monoisotopic Molecular Weight

535.155275503

IUPAC Name

4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)benzenesulfonyl]-1H,4H,4aH,5H,6H,7H,8H-pyrido[3,4-f]indazole

Traditional Name

4a-(ethoxymethyl)-1-(4-fluorophenyl)-6-[4-(trifluoromethyl)benzenesulfonyl]-4H,5H,7H,8H-pyrido[3,4-f]indazole

CAS Registry Number

Not Available

SMILES

CCOCC12CN(CCC1=CC1=C(C2)C=NN1C1=CC=C(F)C=C1)S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C26H25F4N3O3S/c1-2-36-17-25-14-18-15-31-33(22-7-5-21(27)6-8-22)24(18)13-20(25)11-12-32(16-25)37(34,35)23-9-3-19(4-10-23)26(28,29)30/h3-10,13,15H,2,11-12,14,16-17H2,1H3

InChI Key

SLKURXRZHJOZOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Trifluoromethylbenzene
Benzenesulfonamide
Benzenesulfonyl group
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid amide
Piperidine
Heteroaromatic compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Dialkyl ether
Ether
Azacycle
Organohalogen compound
Organosulfur compound
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organofluoride
Organonitrogen compound
Organooxygen 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	4.28	ALOGPS
logP	4.51	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	2.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.46 m³·mol⁻¹	ChemAxon
Polarizability	52.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	244.266	30932474
DeepCCS	[M+Na]+	219.69	30932474
AllCCS	[M+H]+	218.6	32859911
AllCCS	[M+H-H2O]+	217.1	32859911
AllCCS	[M+NH4]+	219.9	32859911
AllCCS	[M+Na]+	220.3	32859911
AllCCS	[M-H]-	204.9	32859911
AllCCS	[M+Na-2H]-	205.1	32859911
AllCCS	[M+HCOO]-	205.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline	CCOCC12CN(CCC1=CC1=C(C2)C=NN1C1=CC=C(F)C=C1)S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F	5562.4	Standard polar	33892256
(R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline	CCOCC12CN(CCC1=CC1=C(C2)C=NN1C1=CC=C(F)C=C1)S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F	3538.1	Standard non polar	33892256
(R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline	CCOCC12CN(CCC1=CC1=C(C2)C=NN1C1=CC=C(F)C=C1)S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F	3513.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline 10V, Positive-QTOF	splash10-000i-0000090000-1ceb41b093d2c0e7249c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline 20V, Positive-QTOF	splash10-004i-0000900000-1a7cdf149c8626d68e07	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline 40V, Positive-QTOF	splash10-0537-0260910000-f0333bb4c90873fc53a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline 10V, Negative-QTOF	splash10-001i-0000090000-da021668c89f668dfb70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline 20V, Negative-QTOF	splash10-003r-0000960000-4965552a9e53f6e519ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline 40V, Negative-QTOF	splash10-00di-0040900000-4d47a45c0404d00a1f09	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

64880649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24764412

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 (R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline (HMDB0250459)

MOL for HMDB0250459 ((R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline)

3D MOL for HMDB0250459 ((R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline)

3D SDF for HMDB0250459 ((R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline)

3D-SDF for HMDB0250459 ((R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline)

PDB for HMDB0250459 ((R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline)

3D PDB for HMDB0250459 ((R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline)

SMILES for HMDB0250459 ((R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline)

INCHI for HMDB0250459 ((R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline)

Structure for HMDB0250459 ((R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline)

3D Structure for HMDB0250459 ((R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra