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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:38:03 UTC

Update Date

2021-09-26 23:16:33 UTC

HMDB ID

HMDB0259160

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tribendimidine

Description

Tribendimidine belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on Tribendimidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tribendimidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tribendimidine 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


  Mrv1652309112123382D          

 34 36  0  0  0  0            999 V2000
    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   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -17.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  7  1  4  0  0  0
 10 11  2  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
 18 15  1  4  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 26 23  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0259160
     RDKit          3D
Tribendimidine
 66 68  0  0  0  0  0  0  0  0999 V2000
   11.2089    0.6807    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    0.5153    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    1.4969    0.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994    1.3180    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0337    0.6783   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.5251   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    1.0128   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    0.8332   -0.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.9341   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.7461   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    0.8419   -2.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.6572   -2.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.3763   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    0.1858   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -0.0755   -0.6354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -0.2598   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -1.5481   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7920   -1.7549   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6347   -0.6759   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0381   -0.8379   -1.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7601   -0.7167    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2303   -0.8959   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1516   -0.4251    1.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7485   -1.4842    2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9330    0.9453    1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0991    0.5880   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401    0.8246   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.2775   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.4629   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    1.6574    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    1.7967    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432   -0.7363    0.9048 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3090   -1.8558   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -0.9277    2.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490   -0.1481    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    0.5972   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4567    1.6755    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    0.2881   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.0279   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    1.1547   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    1.0641   -3.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.7326   -3.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    0.2592   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -2.3550   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1714   -2.7640   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4275   -1.6959   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7266   -1.1062    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6672    0.0298   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7522   -1.2725    2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923   -1.6586    2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6169   -2.4540    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1744    1.6540    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4751    1.1991    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8482    1.1278    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7629    1.4270   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410    1.8361   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    0.0564    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    0.3791    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    2.0272    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    2.3032    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3760   -2.1829   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0136   -1.5803   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831   -2.7194    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -1.2404    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770   -1.7995    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898   -0.0228    2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
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 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 13 28  1  0
 28 29  2  0
  7 30  1  0
 30 31  2  0
  2 32  1  0
 32 33  1  0
 32 34  1  0
 31  4  1  0
 29 10  1  0
 27 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
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 25 52  1  0
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 25 54  1  0
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 30 59  1  0
 31 60  1  0
 33 61  1  0
 33 62  1  0
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 34 64  1  0
 34 65  1  0
 34 66  1  0
M  END


  Mrv1652309112123382D          

 34 36  0  0  0  0            999 V2000
    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   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -17.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  7  1  4  0  0  0
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 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
 18 15  1  4  0  0  0
 18 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 26 23  1  4  0  0  0
 26 27  2  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259160

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C(C)=NC1=CC=C(C=C1)N=CC1=CC=C(C=NC2=CC=C(C=C2)N=C(C)N(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N6/c1-21(33(3)4)31-27-15-11-25(12-16-27)29-19-23-7-9-24(10-8-23)20-30-26-13-17-28(18-14-26)32-22(2)34(5)6/h7-20H,1-6H3

> <INCHI_KEY>
XOIOGKHKNQYULW-UHFFFAOYSA-N

> <FORMULA>
C28H32N6

> <MOLECULAR_WEIGHT>
452.606

> <EXACT_MASS>
452.268845054

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
54.61556892432739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-(4-{[(4-{[(4-{[1-(dimethylamino)ethylidene]amino}phenyl)imino]methyl}phenyl)methylidene]amino}phenyl)-N,N-dimethylethanimidamide

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.031720752

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.071810258867508

> <JCHEM_POLAR_SURFACE_AREA>
55.92

> <JCHEM_REFRACTIVITY>
151.40699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tribendimidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259160
     RDKit          3D
Tribendimidine
 66 68  0  0  0  0  0  0  0  0999 V2000
   11.2089    0.6807    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    0.5153    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    1.4969    0.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994    1.3180    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0337    0.6783   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.5251   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    1.0128   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    0.8332   -0.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.9341   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.7461   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    0.8419   -2.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.6572   -2.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.3763   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    0.1858   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -0.0755   -0.6354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -0.2598   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -1.5481   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7920   -1.7549   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6347   -0.6759   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0381   -0.8379   -1.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7601   -0.7167    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2303   -0.8959   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1516   -0.4251    1.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7485   -1.4842    2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9330    0.9453    1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0991    0.5880   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401    0.8246   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.2775   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.4629   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    1.6574    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    1.7967    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432   -0.7363    0.9048 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3090   -1.8558   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -0.9277    2.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490   -0.1481    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    0.5972   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4567    1.6755    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    0.2881   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.0279   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    1.1547   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    1.0641   -3.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.7326   -3.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    0.2592   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -2.3550   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1714   -2.7640   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4275   -1.6959   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7266   -1.1062    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6672    0.0298   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7522   -1.2725    2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923   -1.6586    2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6169   -2.4540    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1744    1.6540    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4751    1.1991    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8482    1.1278    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7629    1.4270   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410    1.8361   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    0.0564    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    0.3791    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    2.0272    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    2.3032    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3760   -2.1829   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0136   -1.5803   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831   -2.7194    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -1.2404    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770   -1.7995    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898   -0.0228    2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 13 28  1  0
 28 29  2  0
  7 30  1  0
 30 31  2  0
  2 32  1  0
 32 33  1  0
 32 34  1  0
 31  4  1  0
 29 10  1  0
 27 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 34 65  1  0
 34 66  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       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001 -16.170   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.668 -23.870   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.668 -30.030   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.335 -30.800   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -30.030   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.335 -32.340   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.001 -33.110   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668 -33.110   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    2   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0259160
HETATM    1  C1  UNL     1      11.209   0.681   0.776  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.735   0.515   0.634  1.00  0.00           C  
HETATM    3  N1  UNL     1       8.998   1.497   0.268  1.00  0.00           N  
HETATM    4  C3  UNL     1       7.599   1.318   0.139  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.034   0.678  -0.937  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.645   0.525  -1.020  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.831   1.013  -0.027  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.429   0.833  -0.156  1.00  0.00           N  
HETATM    9  C7  UNL     1       2.875   0.934  -1.303  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.439   0.746  -1.410  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.772   0.842  -2.628  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.605   0.657  -2.701  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.352   0.376  -1.589  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.813   0.186  -1.702  1.00  0.00           C  
HETATM   15  N3  UNL     1      -3.476  -0.075  -0.635  1.00  0.00           N  
HETATM   16  C13 UNL     1      -4.878  -0.260  -0.735  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.418  -1.548  -0.663  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.792  -1.755  -0.758  1.00  0.00           C  
HETATM   19  C16 UNL     1      -7.635  -0.676  -0.927  1.00  0.00           C  
HETATM   20  N4  UNL     1      -9.038  -0.838  -1.028  1.00  0.00           N  
HETATM   21  C17 UNL     1      -9.760  -0.717   0.022  1.00  0.00           C  
HETATM   22  C18 UNL     1     -11.230  -0.896  -0.136  1.00  0.00           C  
HETATM   23  N5  UNL     1      -9.152  -0.425   1.259  1.00  0.00           N  
HETATM   24  C19 UNL     1      -8.748  -1.484   2.144  1.00  0.00           C  
HETATM   25  C20 UNL     1      -8.933   0.945   1.637  1.00  0.00           C  
HETATM   26  C21 UNL     1      -7.099   0.588  -0.997  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.740   0.825  -0.906  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.711   0.277  -0.375  1.00  0.00           C  
HETATM   29  C24 UNL     1       0.673   0.463  -0.300  1.00  0.00           C  
HETATM   30  C25 UNL     1       5.381   1.657   1.060  1.00  0.00           C  
HETATM   31  C26 UNL     1       6.743   1.797   1.123  1.00  0.00           C  
HETATM   32  N6  UNL     1       9.143  -0.736   0.905  1.00  0.00           N  
HETATM   33  C27 UNL     1       9.309  -1.856  -0.000  1.00  0.00           C  
HETATM   34  C28 UNL     1       8.355  -0.928   2.099  1.00  0.00           C  
HETATM   35  H1  UNL     1      11.649  -0.148   1.364  1.00  0.00           H  
HETATM   36  H2  UNL     1      11.680   0.597  -0.246  1.00  0.00           H  
HETATM   37  H3  UNL     1      11.457   1.675   1.209  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.657   0.288  -1.728  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.201   0.028  -1.856  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.475   1.155  -2.163  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.372   1.064  -3.500  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.121   0.733  -3.652  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.321   0.259  -2.634  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.718  -2.355  -0.531  1.00  0.00           H  
HETATM   45  H11 UNL     1      -7.171  -2.764  -0.698  1.00  0.00           H  
HETATM   46  H12 UNL     1     -11.427  -1.696  -0.894  1.00  0.00           H  
HETATM   47  H13 UNL     1     -11.727  -1.106   0.818  1.00  0.00           H  
HETATM   48  H14 UNL     1     -11.667   0.030  -0.574  1.00  0.00           H  
HETATM   49  H15 UNL     1      -7.752  -1.272   2.625  1.00  0.00           H  
HETATM   50  H16 UNL     1      -9.492  -1.659   2.958  1.00  0.00           H  
HETATM   51  H17 UNL     1      -8.617  -2.454   1.625  1.00  0.00           H  
HETATM   52  H18 UNL     1      -9.174   1.654   0.826  1.00  0.00           H  
HETATM   53  H19 UNL     1      -9.475   1.199   2.587  1.00  0.00           H  
HETATM   54  H20 UNL     1      -7.848   1.128   1.889  1.00  0.00           H  
HETATM   55  H21 UNL     1      -7.763   1.427  -1.129  1.00  0.00           H  
HETATM   56  H22 UNL     1      -5.341   1.836  -0.965  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.300   0.056   0.499  1.00  0.00           H  
HETATM   58  H24 UNL     1       1.156   0.379   0.674  1.00  0.00           H  
HETATM   59  H25 UNL     1       4.722   2.027   1.820  1.00  0.00           H  
HETATM   60  H26 UNL     1       7.209   2.303   1.972  1.00  0.00           H  
HETATM   61  H27 UNL     1      10.376  -2.183  -0.043  1.00  0.00           H  
HETATM   62  H28 UNL     1       9.014  -1.580  -1.055  1.00  0.00           H  
HETATM   63  H29 UNL     1       8.683  -2.719   0.291  1.00  0.00           H  
HETATM   64  H30 UNL     1       7.310  -1.240   1.846  1.00  0.00           H  
HETATM   65  H31 UNL     1       8.777  -1.799   2.670  1.00  0.00           H  
HETATM   66  H32 UNL     1       8.390  -0.023   2.719  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   32
CONECT    3    4
CONECT    4    5    5   31
CONECT    5    6   38
CONECT    6    7    7   39
CONECT    7    8   30
CONECT    8    9    9
CONECT    9   10   40
CONECT   10   11   11   29
CONECT   11   12   41
CONECT   12   13   13   42
CONECT   13   14   28
CONECT   14   15   15   43
CONECT   15   16
CONECT   16   17   17   27
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   20   26
CONECT   20   21   21
CONECT   21   22   23
CONECT   22   46   47   48
CONECT   23   24   25
CONECT   24   49   50   51
CONECT   25   52   53   54
CONECT   26   27   27   55
CONECT   27   56
CONECT   28   29   29   57
CONECT   29   58
CONECT   30   31   31   59
CONECT   31   60
CONECT   32   33   34
CONECT   33   61   62   63
CONECT   34   64   65   66
END

HMDB0259160
     RDKit          3D
Tribendimidine
 66 68  0  0  0  0  0  0  0  0999 V2000
   11.2089    0.6807    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    0.5153    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    1.4969    0.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994    1.3180    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0337    0.6783   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.5251   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307    1.0128   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    0.8332   -0.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    0.9341   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.7461   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    0.8419   -2.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.6572   -2.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.3763   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126    0.1858   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -0.0755   -0.6354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -0.2598   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -1.5481   -0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7920   -1.7549   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6347   -0.6759   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0381   -0.8379   -1.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7601   -0.7167    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2303   -0.8959   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1516   -0.4251    1.2592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7485   -1.4842    2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9330    0.9453    1.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0991    0.5880   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401    0.8246   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.2775   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.4629   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    1.6574    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7428    1.7967    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432   -0.7363    0.9048 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3090   -1.8558   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -0.9277    2.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490   -0.1481    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    0.5972   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4567    1.6755    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    0.2881   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.0279   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    1.1547   -2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    1.0641   -3.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    0.7326   -3.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    0.2592   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175   -2.3550   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1714   -2.7640   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4275   -1.6959   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7266   -1.1062    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6672    0.0298   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7522   -1.2725    2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923   -1.6586    2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6169   -2.4540    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1744    1.6540    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4751    1.1991    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8482    1.1278    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7629    1.4270   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410    1.8361   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    0.0564    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    0.3791    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    2.0272    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    2.3032    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3760   -2.1829   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0136   -1.5803   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831   -2.7194    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -1.2404    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770   -1.7995    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898   -0.0228    2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 19 26  1  0
 26 27  2  0
 13 28  1  0
 28 29  2  0
  7 30  1  0
 30 31  2  0
  2 32  1  0
 32 33  1  0
 32 34  1  0
 31  4  1  0
 29 10  1  0
 27 16  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 34 65  1  0
 34 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N'-bis(4-(1-dimethylamino)ethylideneaminophenyl)-1,4-phenylene dimethylidyneamine	HMDB

Chemical Formula

C₂₈H₃₂N₆

Average Molecular Weight

452.606

Monoisotopic Molecular Weight

452.268845054

IUPAC Name

N'-(4-{[(4-{[(4-{[1-(dimethylamino)ethylidene]amino}phenyl)imino]methyl}phenyl)methylidene]amino}phenyl)-N,N-dimethylethanimidamide

Traditional Name

tribendimidine

CAS Registry Number

Not Available

SMILES

CN(C)C(C)=NC1=CC=C(C=C1)N=CC1=CC=C(C=NC2=CC=C(C=C2)N=C(C)N(C)C)C=C1

InChI Identifier

InChI=1S/C28H32N6/c1-21(33(3)4)31-27-15-11-25(12-16-27)29-19-23-7-9-24(10-8-23)20-30-26-13-17-28(18-14-26)32-22(2)34(5)6/h7-20H,1-6H3

InChI Key

XOIOGKHKNQYULW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Shiff base
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid amidine
Amidine
Aldimine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Imine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.95	ALOGPS
logP	5.03	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	10.07	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	151.41 m³·mol⁻¹	ChemAxon
Polarizability	54.62 Å³	ChemAxon
Number of Rings	3	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+H]+	211.489	30932474
DeepCCS	[M-H]-	209.094	30932474
DeepCCS	[M-2H]-	241.977	30932474
DeepCCS	[M+Na]+	217.402	30932474
AllCCS	[M+H]+	221.1	32859911
AllCCS	[M+H-H2O]+	219.0	32859911
AllCCS	[M+NH4]+	222.9	32859911
AllCCS	[M+Na]+	223.5	32859911
AllCCS	[M-H]-	213.5	32859911
AllCCS	[M+Na-2H]-	214.5	32859911
AllCCS	[M+HCOO]-	215.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.89 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7446 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.59 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1814.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	177.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	148.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	65.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	328.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	392.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	450.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	835.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	287.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	624.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	323.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	485.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tribendimidine	CN(C)C(C)=NC1=CC=C(C=C1)N=CC1=CC=C(C=NC2=CC=C(C=C2)N=C(C)N(C)C)C=C1	4908.4	Standard polar	33892256
Tribendimidine	CN(C)C(C)=NC1=CC=C(C=C1)N=CC1=CC=C(C=NC2=CC=C(C=C2)N=C(C)N(C)C)C=C1	4403.2	Standard non polar	33892256
Tribendimidine	CN(C)C(C)=NC1=CC=C(C=C1)N=CC1=CC=C(C=NC2=CC=C(C=C2)N=C(C)N(C)C)C=C1	4663.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tribendimidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-9227200000-64d98d24d490f92be96e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tribendimidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tribendimidine

METLIN ID

Not Available

PubChem Compound

3086564

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 Tribendimidine (HMDB0259160)

MOL for HMDB0259160 (Tribendimidine)

3D MOL for HMDB0259160 (Tribendimidine)

3D SDF for HMDB0259160 (Tribendimidine)

3D-SDF for HMDB0259160 (Tribendimidine)

PDB for HMDB0259160 (Tribendimidine)

3D PDB for HMDB0259160 (Tribendimidine)

SMILES for HMDB0259160 (Tribendimidine)

INCHI for HMDB0259160 (Tribendimidine)

Structure for HMDB0259160 (Tribendimidine)

3D Structure for HMDB0259160 (Tribendimidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra