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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:14:59 UTC

Update Date

2021-09-26 22:59:17 UTC

HMDB ID

HMDB0248800

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Azidopine

Description

Azidopine belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review a significant number of articles have been published on Azidopine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Azidopine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Azidopine 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

  Mrv1652309112104152D          

 40 42  0  0  0  0            999 V2000
   -3.5724   -3.7125    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 O   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
   -1.5195   -4.6119    0.0000 O   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   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   -3.7125    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
    0.0000   -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
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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 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
   -2.1434   -4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -4.2355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -5.6645    0.0000 F   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 N   0  5  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
   -1.4289   -2.4750    0.0000 C   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  2  0  0  0  0
  9 39  1  0  0  0  0
  7 40  1  0  0  0  0
M  CHG  2  37   1  38  -1
M  END

HMDB0248800
     RDKit          3D
Azidopine
 66 68  0  0  0  0  0  0  0  0999 V2000
   -6.7529    0.4866   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    1.7026   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222    1.2760   -0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759    0.4092   -1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313    0.0674   -2.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -0.0966   -1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -0.9047   -2.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -1.3433   -3.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.4199   -2.8804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.0485   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -1.6364   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.2265   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    0.1289    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -0.3122   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751    0.9750    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    1.5033    2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    2.3647    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    1.7990    1.2076 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    0.7227    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.2422    2.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    0.1252    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105   -0.9522    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -1.5371    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -1.0604   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5188   -1.6482   -0.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5551   -1.7260   -0.0499 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.5799   -2.1638    0.4921 N   0  0  0  0  0  2  0  0  0  0  0  0
    6.7517    0.0100   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    0.5865   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    0.3826   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    0.4411    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.7076    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.8637    2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845    0.7671    3.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -0.4501    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -0.6500    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -2.0128    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -2.8840    1.9267 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -2.4284   -0.1725 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -2.3742    0.7379 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0727    0.1752   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439    0.6856   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -0.3291   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1278    2.2139   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0780    2.4491   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -2.0987   -4.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889   -1.9181   -3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -0.5275   -4.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -2.0709   -3.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -0.8652   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -2.2463   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -2.2613   -3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.7026    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179    2.1537    2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    2.7928    2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    3.2614    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    2.1632    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -1.3455    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4027   -2.3827    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941    0.4097   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    1.4083   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    1.4599   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    2.5787    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    2.8393    2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    0.8418    4.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -1.3266    3.2691 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  2  0
 24 28  1  0
 28 29  2  0
 12 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 30  6  1  0
 36 31  1  0
 29 21  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 22 58  1  0
 23 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
M  CHG  2  26   1  27  -1
M  END

  Mrv1652309112104152D          

 40 42  0  0  0  0            999 V2000
   -3.5724   -3.7125    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 O   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
   -1.5195   -4.6119    0.0000 O   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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.8875    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
    0.0000   -4.1250    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
    0.7145   -5.3625    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
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 N   0  5  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
   -1.4289   -2.4750    0.0000 C   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  2  0  0  0  0
  9 39  1  0  0  0  0
  7 40  1  0  0  0  0
M  CHG  2  37   1  38  -1
M  END
> <DATABASE_ID>
HMDB0248800

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1C(F)(F)F)C(=O)OCCNC(=O)C1=CC=C(C=C1)N=[N+]=[N-]

> <INCHI_IDENTIFIER>
InChI=1S/C27H26F3N5O5/c1-4-39-25(37)21-15(2)33-16(3)22(23(21)19-7-5-6-8-20(19)27(28,29)30)26(38)40-14-13-32-24(36)17-9-11-18(12-10-17)34-35-31/h5-12,23,33H,4,13-14H2,1-3H3,(H,32,36)

> <INCHI_KEY>
SWMHKFTXBOJETC-UHFFFAOYSA-N

> <FORMULA>
C27H26F3N5O5

> <MOLECULAR_WEIGHT>
557.53

> <EXACT_MASS>
557.188603446

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
53.63233359329772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[(4-azidophenyl)formamido]ethyl} 5-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.4065733383333345

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.466309482065398

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.563844866873985

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8758388769872835

> <JCHEM_POLAR_SURFACE_AREA>
123.16

> <JCHEM_REFRACTIVITY>
143.91400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azidopine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248800
     RDKit          3D
Azidopine
 66 68  0  0  0  0  0  0  0  0999 V2000
   -6.7529    0.4866   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    1.7026   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222    1.2760   -0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759    0.4092   -1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313    0.0674   -2.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -0.0966   -1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -0.9047   -2.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -1.3433   -3.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.4199   -2.8804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.0485   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -1.6364   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.2265   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    0.1289    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -0.3122   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751    0.9750    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    1.5033    2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    2.3647    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    1.7990    1.2076 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    0.7227    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.2422    2.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    0.1252    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105   -0.9522    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -1.5371    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -1.0604   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5188   -1.6482   -0.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5551   -1.7260   -0.0499 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.5799   -2.1638    0.4921 N   0  0  0  0  0  2  0  0  0  0  0  0
    6.7517    0.0100   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    0.5865   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    0.3826   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    0.4411    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.7076    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.8637    2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845    0.7671    3.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -0.4501    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -0.6500    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -2.0128    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -2.8840    1.9267 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -2.4284   -0.1725 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -2.3742    0.7379 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0727    0.1752   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439    0.6856   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -0.3291   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1278    2.2139   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0780    2.4491   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -2.0987   -4.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889   -1.9181   -3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -0.5275   -4.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -2.0709   -3.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -0.8652   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -2.2463   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -2.2613   -3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.7026    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179    2.1537    2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    2.7928    2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    3.2614    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    2.1632    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -1.3455    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4027   -2.3827    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941    0.4097   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    1.4083   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    1.4599   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    2.5787    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    2.8393    2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    0.8418    4.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -1.3266    3.2691 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  2  0
 24 28  1  0
 28 29  2  0
 12 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 30  6  1  0
 36 31  1  0
 29 21  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 22 58  1  0
 23 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
M  CHG  2  26   1  27  -1
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      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.836  -8.609   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0      -4.001  -8.470   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0      -1.897  -7.906   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0      -3.437 -10.574   0.000  0.00  0.00           F+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      14.670 -10.010   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      16.004  -9.240   0.000  0.00  0.00           N+1
HETATM   38  N   UNK     0      17.338  -8.470   0.000  0.00  0.00           N-1
HETATM   39  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   39                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   10   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39    9                                                            
CONECT   40    7                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0248800
HETATM    1  C1  UNL     1      -6.753   0.487  -0.690  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.865   1.703  -0.807  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.522   1.276  -0.785  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.076   0.409  -1.769  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.931   0.067  -2.624  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.728  -0.097  -1.852  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.393  -0.905  -2.805  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.343  -1.343  -3.837  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.069  -1.420  -2.880  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.100  -1.049  -1.902  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.264  -1.636  -2.062  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.442  -0.226  -0.931  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.589   0.129   0.052  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.746  -0.312  -0.005  1.00  0.00           O  
HETATM   15  O4  UNL     1       0.275   0.975   1.071  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.960   1.503   2.123  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.140   2.365   1.878  1.00  0.00           C  
HETATM   18  N2  UNL     1       3.266   1.799   1.208  1.00  0.00           N  
HETATM   19  C13 UNL     1       4.018   0.723   1.774  1.00  0.00           C  
HETATM   20  O5  UNL     1       3.685   0.242   2.911  1.00  0.00           O  
HETATM   21  C14 UNL     1       5.167   0.125   1.121  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.810  -0.952   1.711  1.00  0.00           C  
HETATM   23  C16 UNL     1       6.902  -1.537   1.116  1.00  0.00           C  
HETATM   24  C17 UNL     1       7.392  -1.060  -0.103  1.00  0.00           C  
HETATM   25  N3  UNL     1       8.519  -1.648  -0.738  1.00  0.00           N  
HETATM   26  N4  UNL     1       9.555  -1.726  -0.050  1.00  0.00           N1+
HETATM   27  N5  UNL     1      10.580  -2.164   0.492  1.00  0.00           N1-
HETATM   28  C18 UNL     1       6.752   0.010  -0.689  1.00  0.00           C  
HETATM   29  C19 UNL     1       5.643   0.587  -0.061  1.00  0.00           C  
HETATM   30  C20 UNL     1      -1.762   0.383  -0.789  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.349   0.441   0.543  1.00  0.00           C  
HETATM   32  C22 UNL     1      -2.663   1.708   1.103  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.162   1.864   2.366  1.00  0.00           C  
HETATM   34  C24 UNL     1      -3.385   0.767   3.166  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.087  -0.450   2.639  1.00  0.00           C  
HETATM   36  C26 UNL     1      -2.571  -0.650   1.338  1.00  0.00           C  
HETATM   37  C27 UNL     1      -2.324  -2.013   0.870  1.00  0.00           C  
HETATM   38  F1  UNL     1      -2.734  -2.884   1.927  1.00  0.00           F  
HETATM   39  F2  UNL     1      -3.121  -2.428  -0.173  1.00  0.00           F  
HETATM   40  F3  UNL     1      -1.000  -2.374   0.738  1.00  0.00           F  
HETATM   41  H1  UNL     1      -7.073   0.175  -1.710  1.00  0.00           H  
HETATM   42  H2  UNL     1      -7.644   0.686  -0.055  1.00  0.00           H  
HETATM   43  H3  UNL     1      -6.157  -0.329  -0.250  1.00  0.00           H  
HETATM   44  H4  UNL     1      -6.128   2.214  -1.761  1.00  0.00           H  
HETATM   45  H5  UNL     1      -6.078   2.449  -0.012  1.00  0.00           H  
HETATM   46  H6  UNL     1      -2.857  -2.099  -4.539  1.00  0.00           H  
HETATM   47  H7  UNL     1      -4.189  -1.918  -3.411  1.00  0.00           H  
HETATM   48  H8  UNL     1      -3.759  -0.528  -4.464  1.00  0.00           H  
HETATM   49  H9  UNL     1      -0.778  -2.071  -3.639  1.00  0.00           H  
HETATM   50  H10 UNL     1       2.023  -0.865  -2.188  1.00  0.00           H  
HETATM   51  H11 UNL     1       1.487  -2.246  -1.178  1.00  0.00           H  
HETATM   52  H12 UNL     1       1.321  -2.261  -3.005  1.00  0.00           H  
HETATM   53  H13 UNL     1       1.190   0.703   2.894  1.00  0.00           H  
HETATM   54  H14 UNL     1       0.218   2.154   2.696  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.553   2.793   2.847  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.792   3.261   1.294  1.00  0.00           H  
HETATM   57  H17 UNL     1       3.560   2.163   0.288  1.00  0.00           H  
HETATM   58  H18 UNL     1       5.444  -1.346   2.671  1.00  0.00           H  
HETATM   59  H19 UNL     1       7.403  -2.383   1.584  1.00  0.00           H  
HETATM   60  H20 UNL     1       7.094   0.410  -1.625  1.00  0.00           H  
HETATM   61  H21 UNL     1       5.197   1.408  -0.566  1.00  0.00           H  
HETATM   62  H22 UNL     1      -1.593   1.460  -1.131  1.00  0.00           H  
HETATM   63  H23 UNL     1      -2.482   2.579   0.465  1.00  0.00           H  
HETATM   64  H24 UNL     1      -3.392   2.839   2.764  1.00  0.00           H  
HETATM   65  H25 UNL     1      -3.775   0.842   4.166  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.261  -1.327   3.269  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   30
CONECT    7    8    9
CONECT    8   46   47   48
CONECT    9   10   49
CONECT   10   11   12   12
CONECT   11   50   51   52
CONECT   12   13   30
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   57
CONECT   19   20   20   21
CONECT   21   22   22   29
CONECT   22   23   58
CONECT   23   24   24   59
CONECT   24   25   28
CONECT   25   26   26
CONECT   26   27   27
CONECT   28   29   29   60
CONECT   29   61
CONECT   30   31   62
CONECT   31   32   32   36
CONECT   32   33   63
CONECT   33   34   34   64
CONECT   34   35   65
CONECT   35   36   36   66
CONECT   36   37
CONECT   37   38   39   40
END

HMDB0248800
     RDKit          3D
Azidopine
 66 68  0  0  0  0  0  0  0  0999 V2000
   -6.7529    0.4866   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    1.7026   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222    1.2760   -0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759    0.4092   -1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313    0.0674   -2.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -0.0966   -1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -0.9047   -2.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -1.3433   -3.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.4199   -2.8804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.0485   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -1.6364   -2.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.2265   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    0.1289    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -0.3122   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751    0.9750    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    1.5033    2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    2.3647    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    1.7990    1.2076 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    0.7227    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.2422    2.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    0.1252    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105   -0.9522    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -1.5371    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -1.0604   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5188   -1.6482   -0.7384 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5551   -1.7260   -0.0499 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.5799   -2.1638    0.4921 N   0  0  0  0  0  2  0  0  0  0  0  0
    6.7517    0.0100   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    0.5865   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    0.3826   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    0.4411    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.7076    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.8637    2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845    0.7671    3.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -0.4501    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -0.6500    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -2.0128    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -2.8840    1.9267 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -2.4284   -0.1725 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -2.3742    0.7379 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0727    0.1752   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439    0.6856   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -0.3291   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1278    2.2139   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0780    2.4491   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -2.0987   -4.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889   -1.9181   -3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -0.5275   -4.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -2.0709   -3.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -0.8652   -2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -2.2463   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -2.2613   -3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.7026    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179    2.1537    2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    2.7928    2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    3.2614    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    2.1632    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -1.3455    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4027   -2.3827    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941    0.4097   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966    1.4083   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    1.4599   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    2.5787    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    2.8393    2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    0.8418    4.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -1.3266    3.2691 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  2  0
 24 28  1  0
 28 29  2  0
 12 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 30  6  1  0
 36 31  1  0
 29 21  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 22 58  1  0
 23 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
M  CHG  2  26   1  27  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-{2-[(4-azidophenyl)formamido]ethyl} 5-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid	HMDB

Chemical Formula

C₂₇H₂₆F₃N₅O₅

Average Molecular Weight

557.53

Monoisotopic Molecular Weight

557.188603446

IUPAC Name

3-{2-[(4-azidophenyl)formamido]ethyl} 5-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

azidopine

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1C(F)(F)F)C(=O)OCCNC(=O)C1=CC=C(C=C1)N=[N+]=[N-]

InChI Identifier

InChI=1S/C27H26F3N5O5/c1-4-39-25(37)21-15(2)33-16(3)22(23(21)19-7-5-6-8-20(19)27(28,29)30)26(38)40-14-13-32-24(36)17-9-11-18(12-10-17)34-35-31/h5-12,23,33H,4,13-14H2,1-3H3,(H,32,36)

InChI Key

SWMHKFTXBOJETC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Benzamide
Benzoic acid or derivatives
Dihydropyridinecarboxylic acid derivative
Benzoyl
Phenylazide
Dihydropyridine
Dicarboxylic acid or derivatives
Hydropyridine
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous amide
Secondary carboxylic acid amide
Amino acid or derivatives
Azo compound
Azo imide
Carboxamide group
Carboxylic acid ester
Organoheterocyclic compound
Secondary amine
Azacycle
Enamine
Carboxylic acid derivative
Secondary aliphatic amine
Organic zwitterion
Alkyl fluoride
Organic oxide
Hydrocarbon derivative
Alkyl halide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Amine
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

benzamides (CHEBI:2952 )

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	3.99	ALOGPS
logP	4.41	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.56	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.16 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	143.91 m³·mol⁻¹	ChemAxon
Polarizability	53.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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+H]+	219.03	30932474
DeepCCS	[M-H]-	216.634	30932474
DeepCCS	[M-2H]-	249.557	30932474
DeepCCS	[M+Na]+	224.942	30932474
AllCCS	[M+H]+	226.5	32859911
AllCCS	[M+H-H2O]+	224.9	32859911
AllCCS	[M+NH4]+	228.0	32859911
AllCCS	[M+Na]+	228.4	32859911
AllCCS	[M-H]-	219.4	32859911
AllCCS	[M+Na-2H]-	221.1	32859911
AllCCS	[M+HCOO]-	223.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azidopine	CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1C(F)(F)F)C(=O)OCCNC(=O)C1=CC=C(C=C1)N=[N+]=[N-]	5917.2	Standard polar	33892256
Azidopine	CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1C(F)(F)F)C(=O)OCCNC(=O)C1=CC=C(C=C1)N=[N+]=[N-]	3688.4	Standard non polar	33892256
Azidopine	CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1C(F)(F)F)C(=O)OCCNC(=O)C1=CC=C(C=C1)N=[N+]=[N-]	3864.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Azidopine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCNC(=O)C2=CC=C(N=[N+]=[N-])C=C2)C1C1=CC=CC=C1C(F)(F)F	3920.5	Semi standard non polar	33892256
Azidopine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCNC(=O)C2=CC=C(N=[N+]=[N-])C=C2)C1C1=CC=CC=C1C(F)(F)F	3066.8	Standard non polar	33892256
Azidopine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCNC(=O)C2=CC=C(N=[N+]=[N-])C=C2)C1C1=CC=CC=C1C(F)(F)F	4998.7	Standard polar	33892256
Azidopine,1TMS,isomer #2	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C(=O)C2=CC=C(N=[N+]=[N-])C=C2)[Si](C)(C)C)C1C1=CC=CC=C1C(F)(F)F	4051.0	Semi standard non polar	33892256
Azidopine,1TMS,isomer #2	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C(=O)C2=CC=C(N=[N+]=[N-])C=C2)[Si](C)(C)C)C1C1=CC=CC=C1C(F)(F)F	3499.4	Standard non polar	33892256
Azidopine,1TMS,isomer #2	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C(=O)C2=CC=C(N=[N+]=[N-])C=C2)[Si](C)(C)C)C1C1=CC=CC=C1C(F)(F)F	5197.9	Standard polar	33892256
Azidopine,2TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCN(C(=O)C2=CC=C(N=[N+]=[N-])C=C2)[Si](C)(C)C)C1C1=CC=CC=C1C(F)(F)F	3830.1	Semi standard non polar	33892256
Azidopine,2TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCN(C(=O)C2=CC=C(N=[N+]=[N-])C=C2)[Si](C)(C)C)C1C1=CC=CC=C1C(F)(F)F	3041.4	Standard non polar	33892256
Azidopine,2TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCCN(C(=O)C2=CC=C(N=[N+]=[N-])C=C2)[Si](C)(C)C)C1C1=CC=CC=C1C(F)(F)F	4713.8	Standard polar	33892256
Azidopine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCNC(=O)C2=CC=C(N=[N+]=[N-])C=C2)C1C1=CC=CC=C1C(F)(F)F	4108.0	Semi standard non polar	33892256
Azidopine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCNC(=O)C2=CC=C(N=[N+]=[N-])C=C2)C1C1=CC=CC=C1C(F)(F)F	3323.3	Standard non polar	33892256
Azidopine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCNC(=O)C2=CC=C(N=[N+]=[N-])C=C2)C1C1=CC=CC=C1C(F)(F)F	4930.8	Standard polar	33892256
Azidopine,1TBDMS,isomer #2	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C(=O)C2=CC=C(N=[N+]=[N-])C=C2)[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1C(F)(F)F	4243.7	Semi standard non polar	33892256
Azidopine,1TBDMS,isomer #2	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C(=O)C2=CC=C(N=[N+]=[N-])C=C2)[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1C(F)(F)F	3675.2	Standard non polar	33892256
Azidopine,1TBDMS,isomer #2	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C(=O)C2=CC=C(N=[N+]=[N-])C=C2)[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1C(F)(F)F	5160.8	Standard polar	33892256
Azidopine,2TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCN(C(=O)C2=CC=C(N=[N+]=[N-])C=C2)[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1C(F)(F)F	4190.3	Semi standard non polar	33892256
Azidopine,2TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCN(C(=O)C2=CC=C(N=[N+]=[N-])C=C2)[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1C(F)(F)F	3458.4	Standard non polar	33892256
Azidopine,2TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCCN(C(=O)C2=CC=C(N=[N+]=[N-])C=C2)[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1C(F)(F)F	4715.2	Standard polar	33892256

Spectra

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

570798

KEGG Compound ID

C11282

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

656406

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 Azidopine (HMDB0248800)

MOL for HMDB0248800 (Azidopine)

3D MOL for HMDB0248800 (Azidopine)

3D SDF for HMDB0248800 (Azidopine)

3D-SDF for HMDB0248800 (Azidopine)

PDB for HMDB0248800 (Azidopine)

3D PDB for HMDB0248800 (Azidopine)

SMILES for HMDB0248800 (Azidopine)

INCHI for HMDB0248800 (Azidopine)

Structure for HMDB0248800 (Azidopine)

3D Structure for HMDB0248800 (Azidopine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized