Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:20:29 UTC

Update Date

2021-09-26 23:03:56 UTC

HMDB ID

HMDB0251747

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Elinafide

Description

Elinafide belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Based on a literature review a significant number of articles have been published on Elinafide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Elinafide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Elinafide 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


  Mrv1652309112111202D          

 39 44  0  0  0  0            999 V2000
   -7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 N   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
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 N   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
    1.4289    6.6000    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
    2.1434    5.3625    0.0000 O   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
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    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
    2.1434    8.6625    0.0000 C   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
    3.5724    8.6625    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
    0.7145    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 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
  3 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 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
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 34 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END

HMDB0251747
     RDKit          3D
Elinafide
 67 72  0  0  0  0  0  0  0  0999 V2000
   -4.0396   -0.3515    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532    0.1844    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168   -0.5522    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848   -1.7485    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5514   -2.4573    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4854   -1.8996    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2329   -0.7010   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2020   -0.1878   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0067    1.0033   -1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8173    1.6686   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360    1.1894   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0518   -0.0075    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    1.9230   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553    3.0077   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674    1.4172    0.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    2.1126    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522    1.7690   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    0.3806   -0.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -0.0569   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    0.5148   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    0.1324    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    0.7203    0.7269 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    0.2627    2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    0.8100    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    0.3108    1.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -0.9328    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927   -1.5222    2.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   -1.4671    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362   -2.6562    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1212   -3.1825   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3773   -2.5280   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343   -1.3355   -1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082   -0.6941   -2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    0.4988   -2.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    1.0266   -2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.3802   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -0.8121   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569    0.9527    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    2.0365   -0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -2.1544    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7515   -3.4020    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4175   -2.4240    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1031   -0.7441   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7806    1.3979   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6674    2.6071   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    3.2063    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    2.0427    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    1.9650   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    2.4005   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    0.1679    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -1.1724   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    0.1645   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    0.1357   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.6290   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    0.4120    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.9700    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    1.7640    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -0.8304    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    0.6310    2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    1.9166    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    0.4262    3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360   -3.1704    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -4.1162    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885   -2.9563   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7038   -1.0974   -3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966    0.9976   -3.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    1.9649   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 15  2  1  0
 38 25  1  0
 12  3  2  0
 37 28  1  0
 12  7  1  0
 37 32  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
M  END


  Mrv1652309112111202D          

 39 44  0  0  0  0            999 V2000
   -7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 N   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
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 N   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
    1.4289    6.6000    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
    2.1434    5.3625    0.0000 O   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
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    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
    2.1434    8.6625    0.0000 C   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
    3.5724    8.6625    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
    0.7145    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 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
  3 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 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
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 34 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251747

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1N(CCNCCCNCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)C(=O)C2=CC=CC3=C2C1=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C31H28N4O4/c36-28-22-10-1-6-20-7-2-11-23(26(20)22)29(37)34(28)18-16-32-14-5-15-33-17-19-35-30(38)24-12-3-8-21-9-4-13-25(27(21)24)31(35)39/h1-4,6-13,32-33H,5,14-19H2

> <INCHI_KEY>
QUNOQBDEVTWCTA-UHFFFAOYSA-N

> <FORMULA>
C31H28N4O4

> <MOLECULAR_WEIGHT>
520.589

> <EXACT_MASS>
520.211055398

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
58.09360731961104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-({3-[(2-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}ethyl)amino]propyl}amino)ethyl]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.9727796869999987

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.754627775702714

> <JCHEM_POLAR_SURFACE_AREA>
98.82

> <JCHEM_REFRACTIVITY>
149.66859999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-({3-[(2-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}ethyl)amino]propyl}amino)ethyl]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251747
     RDKit          3D
Elinafide
 67 72  0  0  0  0  0  0  0  0999 V2000
   -4.0396   -0.3515    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532    0.1844    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168   -0.5522    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848   -1.7485    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5514   -2.4573    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4854   -1.8996    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2329   -0.7010   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2020   -0.1878   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0067    1.0033   -1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8173    1.6686   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360    1.1894   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0518   -0.0075    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    1.9230   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553    3.0077   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674    1.4172    0.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    2.1126    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522    1.7690   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    0.3806   -0.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -0.0569   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    0.5148   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    0.1324    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    0.7203    0.7269 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    0.2627    2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    0.8100    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    0.3108    1.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -0.9328    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927   -1.5222    2.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   -1.4671    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362   -2.6562    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1212   -3.1825   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3773   -2.5280   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343   -1.3355   -1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082   -0.6941   -2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    0.4988   -2.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    1.0266   -2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.3802   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -0.8121   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569    0.9527    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    2.0365   -0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -2.1544    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7515   -3.4020    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4175   -2.4240    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1031   -0.7441   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7806    1.3979   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6674    2.6071   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    3.2063    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    2.0427    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    1.9650   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    2.4005   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    0.1679    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -1.1724   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    0.1645   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    0.1357   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.6290   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    0.4120    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.9700    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    1.7640    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -0.8304    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    0.6310    2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    1.9166    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    0.4262    3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360   -3.1704    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -4.1162    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885   -2.9563   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7038   -1.0974   -3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966    0.9976   -3.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    1.9649   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 15  2  1  0
 38 25  1  0
 12  3  2  0
 37 28  1  0
 12  7  1  0
 37 32  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  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     -13.337  16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670  16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670  14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.336  14.630   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0     -10.669  12.320   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -12.003  10.010   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -13.337  12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -6.668  11.550   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.334  11.550   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.667  12.320   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334  14.630   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    3                                                       
CONECT   16    9   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   34   25   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0251747
HETATM    1  O1  UNL     1      -4.040  -0.352   1.967  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.853   0.184   1.181  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.117  -0.552   0.975  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.385  -1.748   1.602  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.551  -2.457   1.430  1.00  0.00           C  
HETATM    6  C5  UNL     1      -8.485  -1.900   0.567  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.233  -0.701  -0.070  1.00  0.00           C  
HETATM    8  C7  UNL     1      -9.202  -0.188  -0.924  1.00  0.00           C  
HETATM    9  C8  UNL     1      -9.007   1.003  -1.587  1.00  0.00           C  
HETATM   10  C9  UNL     1      -7.817   1.669  -1.374  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.836   1.189  -0.536  1.00  0.00           C  
HETATM   12  C11 UNL     1      -7.052  -0.007   0.119  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.594   1.923  -0.340  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.355   3.008  -0.911  1.00  0.00           O  
HETATM   15  N1  UNL     1      -4.567   1.417   0.539  1.00  0.00           N  
HETATM   16  C13 UNL     1      -3.334   2.113   0.739  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.252   1.769  -0.258  1.00  0.00           C  
HETATM   18  N2  UNL     1      -1.947   0.381  -0.175  1.00  0.00           N  
HETATM   19  C15 UNL     1      -0.959  -0.057  -1.131  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.396   0.515  -0.828  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.941   0.132   0.512  1.00  0.00           C  
HETATM   22  N3  UNL     1       2.259   0.720   0.727  1.00  0.00           N  
HETATM   23  C18 UNL     1       2.674   0.263   2.061  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.044   0.810   2.333  1.00  0.00           C  
HETATM   25  N4  UNL     1       4.960   0.311   1.336  1.00  0.00           N  
HETATM   26  C20 UNL     1       5.642  -0.933   1.586  1.00  0.00           C  
HETATM   27  O3  UNL     1       5.393  -1.522   2.675  1.00  0.00           O  
HETATM   28  C21 UNL     1       6.576  -1.467   0.607  1.00  0.00           C  
HETATM   29  C22 UNL     1       7.236  -2.656   0.833  1.00  0.00           C  
HETATM   30  C23 UNL     1       8.121  -3.183  -0.071  1.00  0.00           C  
HETATM   31  C24 UNL     1       8.377  -2.528  -1.245  1.00  0.00           C  
HETATM   32  C25 UNL     1       7.734  -1.335  -1.503  1.00  0.00           C  
HETATM   33  C26 UNL     1       8.008  -0.694  -2.692  1.00  0.00           C  
HETATM   34  C27 UNL     1       7.373   0.499  -2.964  1.00  0.00           C  
HETATM   35  C28 UNL     1       6.479   1.027  -2.047  1.00  0.00           C  
HETATM   36  C29 UNL     1       6.201   0.380  -0.844  1.00  0.00           C  
HETATM   37  C30 UNL     1       6.842  -0.812  -0.584  1.00  0.00           C  
HETATM   38  C31 UNL     1       5.257   0.953   0.108  1.00  0.00           C  
HETATM   39  O4  UNL     1       4.692   2.036  -0.159  1.00  0.00           O  
HETATM   40  H1  UNL     1      -5.641  -2.154   2.265  1.00  0.00           H  
HETATM   41  H2  UNL     1      -7.752  -3.402   1.932  1.00  0.00           H  
HETATM   42  H3  UNL     1      -9.418  -2.424   0.402  1.00  0.00           H  
HETATM   43  H4  UNL     1     -10.103  -0.744  -1.051  1.00  0.00           H  
HETATM   44  H5  UNL     1      -9.781   1.398  -2.259  1.00  0.00           H  
HETATM   45  H6  UNL     1      -7.667   2.607  -1.899  1.00  0.00           H  
HETATM   46  H7  UNL     1      -3.555   3.206   0.581  1.00  0.00           H  
HETATM   47  H8  UNL     1      -2.962   2.043   1.780  1.00  0.00           H  
HETATM   48  H9  UNL     1      -2.625   1.965  -1.295  1.00  0.00           H  
HETATM   49  H10 UNL     1      -1.347   2.401  -0.110  1.00  0.00           H  
HETATM   50  H11 UNL     1      -1.675   0.168   0.803  1.00  0.00           H  
HETATM   51  H12 UNL     1      -0.871  -1.172  -0.989  1.00  0.00           H  
HETATM   52  H13 UNL     1      -1.225   0.164  -2.164  1.00  0.00           H  
HETATM   53  H14 UNL     1       1.066   0.136  -1.659  1.00  0.00           H  
HETATM   54  H15 UNL     1       0.320   1.629  -0.946  1.00  0.00           H  
HETATM   55  H16 UNL     1       0.239   0.412   1.315  1.00  0.00           H  
HETATM   56  H17 UNL     1       1.093  -0.970   0.505  1.00  0.00           H  
HETATM   57  H18 UNL     1       2.179   1.764   0.836  1.00  0.00           H  
HETATM   58  H19 UNL     1       2.712  -0.830   2.076  1.00  0.00           H  
HETATM   59  H20 UNL     1       1.947   0.631   2.825  1.00  0.00           H  
HETATM   60  H21 UNL     1       4.064   1.917   2.369  1.00  0.00           H  
HETATM   61  H22 UNL     1       4.357   0.426   3.329  1.00  0.00           H  
HETATM   62  H23 UNL     1       7.036  -3.170   1.753  1.00  0.00           H  
HETATM   63  H24 UNL     1       8.615  -4.116   0.147  1.00  0.00           H  
HETATM   64  H25 UNL     1       9.088  -2.956  -1.965  1.00  0.00           H  
HETATM   65  H26 UNL     1       8.704  -1.097  -3.416  1.00  0.00           H  
HETATM   66  H27 UNL     1       7.597   0.998  -3.907  1.00  0.00           H  
HETATM   67  H28 UNL     1       5.985   1.965  -2.270  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   12   12
CONECT    4    5    5   40
CONECT    5    6   41
CONECT    6    7    7   42
CONECT    7    8   12
CONECT    8    9    9   43
CONECT    9   10   44
CONECT   10   11   11   45
CONECT   11   12   13
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   19   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   55   56
CONECT   22   23   57
CONECT   23   24   58   59
CONECT   24   25   60   61
CONECT   25   26   38
CONECT   26   27   27   28
CONECT   28   29   29   37
CONECT   29   30   62
CONECT   30   31   31   63
CONECT   31   32   64
CONECT   32   33   33   37
CONECT   33   34   65
CONECT   34   35   35   66
CONECT   35   36   67
CONECT   36   37   37   38
CONECT   38   39   39
END

HMDB0251747
     RDKit          3D
Elinafide
 67 72  0  0  0  0  0  0  0  0999 V2000
   -4.0396   -0.3515    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532    0.1844    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168   -0.5522    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848   -1.7485    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5514   -2.4573    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4854   -1.8996    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2329   -0.7010   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2020   -0.1878   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0067    1.0033   -1.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8173    1.6686   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360    1.1894   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0518   -0.0075    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937    1.9230   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553    3.0077   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674    1.4172    0.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    2.1126    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522    1.7690   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    0.3806   -0.1754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -0.0569   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    0.5148   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    0.1324    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    0.7203    0.7269 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    0.2627    2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    0.8100    2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    0.3108    1.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422   -0.9328    1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927   -1.5222    2.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   -1.4671    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362   -2.6562    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1212   -3.1825   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3773   -2.5280   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343   -1.3355   -1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0082   -0.6941   -2.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    0.4988   -2.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    1.0266   -2.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.3802   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -0.8121   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569    0.9527    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    2.0365   -0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410   -2.1544    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7515   -3.4020    1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4175   -2.4240    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1031   -0.7441   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7806    1.3979   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6674    2.6071   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    3.2063    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    2.0427    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    1.9650   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    2.4005   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754    0.1679    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -1.1724   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    0.1645   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    0.1357   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.6290   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    0.4120    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.9700    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    1.7640    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -0.8304    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    0.6310    2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    1.9166    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    0.4262    3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0360   -3.1704    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149   -4.1162    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885   -2.9563   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7038   -1.0974   -3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966    0.9976   -3.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    1.9649   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 15  2  1  0
 38 25  1  0
 12  3  2  0
 37 28  1  0
 12  7  1  0
 37 32  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₂₈N₄O₄

Average Molecular Weight

520.589

Monoisotopic Molecular Weight

520.211055398

IUPAC Name

3-[2-({3-[(2-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}ethyl)amino]propyl}amino)ethyl]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

Traditional Name

3-[2-({3-[(2-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaen-3-yl}ethyl)amino]propyl}amino)ethyl]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

CAS Registry Number

Not Available

SMILES

O=C1N(CCNCCCNCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)C(=O)C2=CC=CC3=C2C1=CC=C3

InChI Identifier

InChI=1S/C31H28N4O4/c36-28-22-10-1-6-20-7-2-11-23(26(20)22)29(37)34(28)18-16-32-14-5-15-33-17-19-35-30(38)24-12-3-8-21-9-4-13-25(27(21)24)31(35)39/h1-4,6-13,32-33H,5,14-19H2

InChI Key

QUNOQBDEVTWCTA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinolones and derivatives

Direct Parent

Isoquinolones and derivatives

Alternative Parents

Substituents

Isoquinolone
Naphthalene
Carboxylic acid imide, n-substituted
Benzenoid
Carboxylic acid imide
Amino acid or derivatives
Carboxylic acid derivative
Secondary aliphatic amine
Secondary amine
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	2.64	ALOGPS
logP	2.97	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	9.75	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	149.67 m³·mol⁻¹	ChemAxon
Polarizability	58.09 Å³	ChemAxon
Number of Rings	6	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]+	220.834	30932474
DeepCCS	[M-H]-	218.438	30932474
DeepCCS	[M-2H]-	251.322	30932474
DeepCCS	[M+Na]+	227.424	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Elinafide	O=C1N(CCNCCCNCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)C(=O)C2=CC=CC3=C2C1=CC=C3	6510.5	Standard polar	33892256
Elinafide	O=C1N(CCNCCCNCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)C(=O)C2=CC=CC3=C2C1=CC=C3	4647.3	Standard non polar	33892256
Elinafide	O=C1N(CCNCCCNCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O)C(=O)C2=CC=CC3=C2C1=CC=C3	4999.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Elinafide,1TMS,isomer #1	C[Si](C)(C)N(CCCNCCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O)CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O	4854.3	Semi standard non polar	33892256
Elinafide,1TMS,isomer #1	C[Si](C)(C)N(CCCNCCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O)CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O	5023.5	Standard non polar	33892256
Elinafide,1TMS,isomer #1	C[Si](C)(C)N(CCCNCCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O)CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O	6766.5	Standard polar	33892256
Elinafide,2TMS,isomer #1	C[Si](C)(C)N(CCCN(CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O)[Si](C)(C)C)CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O	4931.0	Semi standard non polar	33892256
Elinafide,2TMS,isomer #1	C[Si](C)(C)N(CCCN(CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O)[Si](C)(C)C)CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O	5015.1	Standard non polar	33892256
Elinafide,2TMS,isomer #1	C[Si](C)(C)N(CCCN(CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O)[Si](C)(C)C)CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O	6570.7	Standard polar	33892256
Elinafide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCNCCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O)CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O	5049.5	Semi standard non polar	33892256
Elinafide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCNCCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O)CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O	5206.8	Standard non polar	33892256
Elinafide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCNCCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O)CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O	6711.8	Standard polar	33892256
Elinafide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN(CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O)[Si](C)(C)C(C)(C)C)CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O	5364.3	Semi standard non polar	33892256
Elinafide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN(CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O)[Si](C)(C)C(C)(C)C)CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O	5343.1	Standard non polar	33892256
Elinafide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN(CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O)[Si](C)(C)C(C)(C)C)CCN1C(=O)C2=CC=CC3=CC=CC(=C23)C1=O	6430.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elinafide 10V, Positive-QTOF	splash10-00di-0000090000-07317983c07fcf6d8112	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elinafide 20V, Positive-QTOF	splash10-00di-0034090000-dd9b95837d20c78dbd5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elinafide 40V, Positive-QTOF	splash10-00fr-0982000000-217ac25342d3a03f079a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elinafide 10V, Negative-QTOF	splash10-014i-0000090000-17796ca9c79b083b840e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elinafide 20V, Negative-QTOF	splash10-014i-0320190000-e9715bcf821ef40deb04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elinafide 40V, Negative-QTOF	splash10-0002-0920000000-64b56e0cb1414f32b280	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

392704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

444912

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 Elinafide (HMDB0251747)

MOL for HMDB0251747 (Elinafide)

3D MOL for HMDB0251747 (Elinafide)

3D SDF for HMDB0251747 (Elinafide)

3D-SDF for HMDB0251747 (Elinafide)

PDB for HMDB0251747 (Elinafide)

3D PDB for HMDB0251747 (Elinafide)

SMILES for HMDB0251747 (Elinafide)

INCHI for HMDB0251747 (Elinafide)

Structure for HMDB0251747 (Elinafide)

3D Structure for HMDB0251747 (Elinafide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra