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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:55:49 UTC

Update Date

2021-09-26 23:02:30 UTC

HMDB ID

HMDB0250822

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Daclatasvir

Description

2-{[hydroxy(methoxy)methylidene]amino}-1-{2-[5-(4'-{2-[1-(2-{[hydroxy(methoxy)methylidene]amino}-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl}-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methylbutan-1-one belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 2-{[hydroxy(methoxy)methylidene]amino}-1-{2-[5-(4'-{2-[1-(2-{[hydroxy(methoxy)methylidene]amino}-3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl}-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methylbutan-1-one is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Daclatasvir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Daclatasvir 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

  Mrv1533004241520512D          

 54 59  0  0  0  0            999 V2000
    3.4533   -3.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -3.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -3.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -4.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -4.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -4.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -5.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -6.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -6.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -6.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -4.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -4.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -4.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -2.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -2.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -3.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678   -2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171   -0.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    0.4959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    0.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    0.4959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271    3.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    3.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    2.2907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    1.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    2.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    3.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    2.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    3.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -4.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -4.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -3.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -4.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -4.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0250822
     RDKit          3D
Daclatasvir
104109  0  0  0  0  0  0  0  0999 V2000
    9.6846    5.2161   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5688    4.1083   -1.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0596    2.8350   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7930    2.7020   -1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8718    1.6788   -1.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2206    0.3428   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5395   -0.2364   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5446    0.2163    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7786   -1.2608    0.5996 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1293   -1.8444    1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6219   -3.2453    1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8595   -3.3747    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589   -1.9255    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880   -1.5258    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932   -1.4108    2.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.0472    2.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555   -0.9212    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.5697    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.5192    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -0.2213    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    0.0361    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.3066    1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -0.0601    2.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    0.1616    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    0.7400    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.9156    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    1.4864   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3745    1.4390    0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664    0.8378    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9332    0.6055    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377   -0.6677    2.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081   -1.6361    1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9899   -1.0281    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7973    0.0678    0.7171 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0250    0.6348    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3881    1.5866    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9640    0.3920   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2628    0.9955   -0.5022 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8368    2.0045   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1933    2.4476   -2.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0903    2.5272   -1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5752    3.5380   -1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0642   -0.9137   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3603   -2.1047   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523   -1.1097   -2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792    0.5344    1.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    1.1057    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    0.8810    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -0.0135    2.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.3153    2.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -1.2285    0.6207 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8304   -0.3846   -2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802   -1.7728   -2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493    0.4209   -3.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409    5.2068   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    4.9771   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2375    6.1355   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9090    1.7531   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1373    0.4866   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2299   -1.8919    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7306   -1.2512    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4576   -3.9921    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154   -3.5483    2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268   -3.9718    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924   -3.8413   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120   -1.7943   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -0.8668    3.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -0.7187   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -0.1865   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -0.5149    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419   -0.1404    3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    1.9021   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3165    1.4656    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0385   -0.4997    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8105   -0.9478    3.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8729   -2.6083    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3236   -1.6308    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1591   -0.7240   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5286   -1.8197   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5376    1.0726   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8286    0.6466    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5865    3.8698   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6433    3.0115   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8925    4.3867   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0623   -0.8028   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1366   -1.9974    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7322   -2.9508   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4035   -2.4734   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7655   -2.1824   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4831   -0.8363   -3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1383   -0.4537   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    0.0826    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    1.5551   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.1773   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    0.1798    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -0.3379    3.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388   -1.2366   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9365   -0.3932   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9904   -2.1935   -3.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5377   -2.3682   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3060   -1.8586   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54104  1  0
M  END

  Mrv1533004241520512D          

 54 59  0  0  0  0            999 V2000
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 29 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 51 52  2  0  0  0  0
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 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250822

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)NC(C(C)C)C(=O)N1CCCC1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)C1CCCN1C(=O)C(NC(=O)OC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)

> <INCHI_KEY>
FKRSSPOQAMALKA-UHFFFAOYSA-N

> <FORMULA>
C40H50N8O6

> <MOLECULAR_WEIGHT>
738.89

> <EXACT_MASS>
738.385331362

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
83.81775058861218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-(1-{2-[5-(4-{4-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl}phenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)carbamate

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.176941445333331

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.748141957089532

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.152754669879203

> <JCHEM_PKA_STRONGEST_BASIC>
6.085201599534886

> <JCHEM_POLAR_SURFACE_AREA>
174.63999999999996

> <JCHEM_REFRACTIVITY>
201.81880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-(1-{2-[4-(4-{4-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl)-3H-imidazol-4-yl]phenyl}phenyl)-3H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250822
     RDKit          3D
Daclatasvir
104109  0  0  0  0  0  0  0  0999 V2000
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   10.0596    2.8350   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7930    2.7020   -1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8718    1.6788   -1.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2206    0.3428   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5395   -0.2364   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1808   -1.0472    2.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555   -0.9212    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.5697    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.5752    3.5380   -1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0642   -0.9137   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3603   -2.1047   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523   -1.1097   -2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792    0.5344    1.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8537   -0.0135    2.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.3153    2.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -1.2285    0.6207 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8304   -0.3846   -2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802   -1.7728   -2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493    0.4209   -3.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409    5.2068   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2375    6.1355   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9090    1.7531   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1373    0.4866   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2299   -1.8919    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7306   -1.2512    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4576   -3.9921    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154   -3.5483    2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268   -3.9718    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924   -3.8413   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120   -1.7943   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -0.8668    3.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -0.7187   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -0.1865   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -0.5149    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419   -0.1404    3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    1.9021   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3165    1.4656    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0385   -0.4997    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8105   -0.9478    3.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8729   -2.6083    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3236   -1.6308    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1591   -0.7240   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5286   -1.8197   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5376    1.0726   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8286    0.6466    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5865    3.8698   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6433    3.0115   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8925    4.3867   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0623   -0.8028   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1366   -1.9974    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7322   -2.9508   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4035   -2.4734   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7655   -2.1824   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4831   -0.8363   -3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1383   -0.4537   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    0.0826    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    1.5551   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.1773   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    0.1798    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -0.3379    3.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388   -1.2366   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9365   -0.3932   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9904   -2.1935   -3.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5377   -2.3682   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3060   -1.8586   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9691   -0.1666   -4.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0846    1.3780   -3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4719    0.4861   -3.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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 17 18  1  0
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 21 22  1  0
 22 23  2  0
 23 24  1  0
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  6 52  1  0
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 13  9  1  0
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 54103  1  0
 54104  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.446  -5.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.113  -6.446   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.779  -5.676   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.113  -7.986   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.779  -8.756   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.445  -7.986   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       3.779 -10.296   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.025 -11.201   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.549 -12.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.009 -12.665   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.533 -11.201   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.068 -10.725   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.178 -11.630   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.423 -10.725   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.948  -9.260   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.592  -9.260   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.853  -8.014   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.384  -8.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.289  -6.929   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.663  -5.523   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.132  -5.362   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.226  -6.607   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.568  -4.277   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.100  -4.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.005  -3.192   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.379  -1.785   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.847  -1.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.942  -2.870   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.284  -0.539   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.824  -0.539   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -9.300   0.926   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -8.054   1.831   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -6.808   0.926   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -8.054   3.371   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.300   4.276   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.824   5.741   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.284   5.741   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -6.808   4.276   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -5.343   3.800   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.023   2.294   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.199   4.831   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.519   6.337   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.984   6.813   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.375   7.367   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -2.734   4.355   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -1.590   5.385   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.910   6.892   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.125   4.909   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.019   5.940   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       6.446  -8.756   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       7.780  -7.986   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.780  -6.446   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.114  -8.756   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.447  -7.986   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   50                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   29                                                       
CONECT   34   32   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50    4   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0250822
HETATM    1  C1  UNL     1       9.685   5.216  -1.375  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.569   4.108  -1.394  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.060   2.835  -1.370  1.00  0.00           C  
HETATM    4  O2  UNL     1       8.793   2.702  -1.330  1.00  0.00           O  
HETATM    5  N1  UNL     1      10.872   1.679  -1.384  1.00  0.00           N  
HETATM    6  C3  UNL     1      10.221   0.343  -1.359  1.00  0.00           C  
HETATM    7  C4  UNL     1      10.540  -0.236  -0.027  1.00  0.00           C  
HETATM    8  O3  UNL     1      11.545   0.216   0.580  1.00  0.00           O  
HETATM    9  N2  UNL     1       9.779  -1.261   0.600  1.00  0.00           N  
HETATM   10  C5  UNL     1      10.129  -1.844   1.897  1.00  0.00           C  
HETATM   11  C6  UNL     1       9.622  -3.245   1.830  1.00  0.00           C  
HETATM   12  C7  UNL     1       8.859  -3.375   0.522  1.00  0.00           C  
HETATM   13  C8  UNL     1       8.559  -1.926   0.210  1.00  0.00           C  
HETATM   14  C9  UNL     1       7.388  -1.526   1.050  1.00  0.00           C  
HETATM   15  N3  UNL     1       7.393  -1.411   2.367  1.00  0.00           N  
HETATM   16  C10 UNL     1       6.181  -1.047   2.786  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.355  -0.921   1.701  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.942  -0.570   1.630  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.290  -0.519   0.419  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.934  -0.221   0.344  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.197   0.036   1.501  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.237   0.307   1.360  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.097  -0.060   2.362  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.474   0.162   2.209  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.995   0.740   1.079  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.435   0.916   0.925  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.068   1.486  -0.159  1.00  0.00           C  
HETATM   28  N4  UNL     1      -6.374   1.439   0.058  1.00  0.00           N  
HETATM   29  C22 UNL     1      -6.566   0.838   1.281  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.933   0.606   1.798  1.00  0.00           C  
HETATM   31  C24 UNL     1      -7.838  -0.668   2.638  1.00  0.00           C  
HETATM   32  C25 UNL     1      -7.408  -1.636   1.531  1.00  0.00           C  
HETATM   33  C26 UNL     1      -7.990  -1.028   0.235  1.00  0.00           C  
HETATM   34  N5  UNL     1      -8.797   0.068   0.717  1.00  0.00           N  
HETATM   35  C27 UNL     1     -10.025   0.635   0.375  1.00  0.00           C  
HETATM   36  O4  UNL     1     -10.388   1.587   1.209  1.00  0.00           O  
HETATM   37  C28 UNL     1     -10.964   0.392  -0.692  1.00  0.00           C  
HETATM   38  N6  UNL     1     -12.263   0.995  -0.502  1.00  0.00           N  
HETATM   39  C29 UNL     1     -12.837   2.005  -1.300  1.00  0.00           C  
HETATM   40  O5  UNL     1     -12.193   2.448  -2.278  1.00  0.00           O  
HETATM   41  O6  UNL     1     -14.090   2.527  -1.046  1.00  0.00           O  
HETATM   42  C30 UNL     1     -14.575   3.538  -1.925  1.00  0.00           C  
HETATM   43  C31 UNL     1     -11.064  -0.914  -1.369  1.00  0.00           C  
HETATM   44  C32 UNL     1     -11.360  -2.105  -0.528  1.00  0.00           C  
HETATM   45  C33 UNL     1     -10.052  -1.110  -2.462  1.00  0.00           C  
HETATM   46  N7  UNL     1      -5.379   0.534   1.781  1.00  0.00           N  
HETATM   47  C34 UNL     1      -2.103   1.106   0.076  1.00  0.00           C  
HETATM   48  C35 UNL     1      -0.730   0.881   0.236  1.00  0.00           C  
HETATM   49  C36 UNL     1       1.854  -0.014   2.704  1.00  0.00           C  
HETATM   50  C37 UNL     1       3.215  -0.315   2.750  1.00  0.00           C  
HETATM   51  N8  UNL     1       6.145  -1.228   0.621  1.00  0.00           N  
HETATM   52  C38 UNL     1      10.830  -0.385  -2.510  1.00  0.00           C  
HETATM   53  C39 UNL     1      10.380  -1.773  -2.753  1.00  0.00           C  
HETATM   54  C40 UNL     1      10.549   0.421  -3.766  1.00  0.00           C  
HETATM   55  H1  UNL     1       9.141   5.207  -2.338  1.00  0.00           H  
HETATM   56  H2  UNL     1       8.923   4.977  -0.587  1.00  0.00           H  
HETATM   57  H3  UNL     1      10.238   6.135  -1.176  1.00  0.00           H  
HETATM   58  H4  UNL     1      11.909   1.753  -1.412  1.00  0.00           H  
HETATM   59  H5  UNL     1       9.137   0.487  -1.494  1.00  0.00           H  
HETATM   60  H6  UNL     1      11.230  -1.892   2.037  1.00  0.00           H  
HETATM   61  H7  UNL     1       9.731  -1.251   2.729  1.00  0.00           H  
HETATM   62  H8  UNL     1      10.458  -3.992   1.776  1.00  0.00           H  
HETATM   63  H9  UNL     1       9.015  -3.548   2.695  1.00  0.00           H  
HETATM   64  H10 UNL     1       7.927  -3.972   0.630  1.00  0.00           H  
HETATM   65  H11 UNL     1       9.492  -3.841  -0.258  1.00  0.00           H  
HETATM   66  H12 UNL     1       8.312  -1.794  -0.869  1.00  0.00           H  
HETATM   67  H13 UNL     1       5.852  -0.867   3.806  1.00  0.00           H  
HETATM   68  H14 UNL     1       3.874  -0.719  -0.467  1.00  0.00           H  
HETATM   69  H15 UNL     1       1.434  -0.187  -0.593  1.00  0.00           H  
HETATM   70  H16 UNL     1      -0.697  -0.515   3.253  1.00  0.00           H  
HETATM   71  H17 UNL     1      -3.142  -0.140   3.019  1.00  0.00           H  
HETATM   72  H18 UNL     1      -4.551   1.902  -1.036  1.00  0.00           H  
HETATM   73  H19 UNL     1      -8.317   1.466   2.292  1.00  0.00           H  
HETATM   74  H20 UNL     1      -7.039  -0.500   3.378  1.00  0.00           H  
HETATM   75  H21 UNL     1      -8.811  -0.948   3.065  1.00  0.00           H  
HETATM   76  H22 UNL     1      -7.873  -2.608   1.726  1.00  0.00           H  
HETATM   77  H23 UNL     1      -6.324  -1.631   1.468  1.00  0.00           H  
HETATM   78  H24 UNL     1      -7.159  -0.724  -0.430  1.00  0.00           H  
HETATM   79  H25 UNL     1      -8.529  -1.820  -0.291  1.00  0.00           H  
HETATM   80  H26 UNL     1     -10.538   1.073  -1.568  1.00  0.00           H  
HETATM   81  H27 UNL     1     -12.829   0.647   0.308  1.00  0.00           H  
HETATM   82  H28 UNL     1     -15.586   3.870  -1.685  1.00  0.00           H  
HETATM   83  H29 UNL     1     -14.643   3.011  -2.926  1.00  0.00           H  
HETATM   84  H30 UNL     1     -13.893   4.387  -2.032  1.00  0.00           H  
HETATM   85  H31 UNL     1     -12.062  -0.803  -1.991  1.00  0.00           H  
HETATM   86  H32 UNL     1     -11.137  -1.997   0.551  1.00  0.00           H  
HETATM   87  H33 UNL     1     -10.732  -2.951  -0.936  1.00  0.00           H  
HETATM   88  H34 UNL     1     -12.403  -2.473  -0.573  1.00  0.00           H  
HETATM   89  H35 UNL     1      -9.766  -2.182  -2.512  1.00  0.00           H  
HETATM   90  H36 UNL     1     -10.483  -0.836  -3.442  1.00  0.00           H  
HETATM   91  H37 UNL     1      -9.138  -0.454  -2.328  1.00  0.00           H  
HETATM   92  H38 UNL     1      -5.202   0.083   2.683  1.00  0.00           H  
HETATM   93  H39 UNL     1      -2.521   1.555  -0.802  1.00  0.00           H  
HETATM   94  H40 UNL     1      -0.073   1.177  -0.557  1.00  0.00           H  
HETATM   95  H41 UNL     1       1.319   0.180   3.625  1.00  0.00           H  
HETATM   96  H42 UNL     1       3.673  -0.338   3.718  1.00  0.00           H  
HETATM   97  H43 UNL     1       5.839  -1.237  -0.373  1.00  0.00           H  
HETATM   98  H44 UNL     1      11.936  -0.393  -2.404  1.00  0.00           H  
HETATM   99  H45 UNL     1      10.990  -2.194  -3.579  1.00  0.00           H  
HETATM  100  H46 UNL     1      10.538  -2.368  -1.840  1.00  0.00           H  
HETATM  101  H47 UNL     1       9.306  -1.859  -3.045  1.00  0.00           H  
HETATM  102  H48 UNL     1      10.969  -0.167  -4.622  1.00  0.00           H  
HETATM  103  H49 UNL     1      11.085   1.378  -3.767  1.00  0.00           H  
HETATM  104  H50 UNL     1       9.472   0.486  -3.948  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   58
CONECT    6    7   52   59
CONECT    7    8    8    9
CONECT    9   10   13
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66
CONECT   14   15   15   51
CONECT   15   16
CONECT   16   17   17   67
CONECT   17   18   51
CONECT   18   19   19   50
CONECT   19   20   68
CONECT   20   21   21   69
CONECT   21   22   49
CONECT   22   23   23   48
CONECT   23   24   70
CONECT   24   25   25   71
CONECT   25   26   47
CONECT   26   27   27   46
CONECT   27   28   72
CONECT   28   29   29
CONECT   29   30   46
CONECT   30   31   34   73
CONECT   31   32   74   75
CONECT   32   33   76   77
CONECT   33   34   78   79
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   43   80
CONECT   38   39   81
CONECT   39   40   40   41
CONECT   41   42
CONECT   42   82   83   84
CONECT   43   44   45   85
CONECT   44   86   87   88
CONECT   45   89   90   91
CONECT   46   92
CONECT   47   48   48   93
CONECT   48   94
CONECT   49   50   50   95
CONECT   50   96
CONECT   51   97
CONECT   52   53   54   98
CONECT   53   99  100  101
CONECT   54  102  103  104
END

HMDB0250822
     RDKit          3D
Daclatasvir
104109  0  0  0  0  0  0  0  0999 V2000
    9.6846    5.2161   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5688    4.1083   -1.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0596    2.8350   -1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7930    2.7020   -1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8718    1.6788   -1.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2206    0.3428   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5395   -0.2364   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5446    0.2163    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7786   -1.2608    0.5996 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1293   -1.8444    1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6219   -3.2453    1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8595   -3.3747    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589   -1.9255    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880   -1.5258    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932   -1.4108    2.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.0472    2.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555   -0.9212    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.5697    1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.5192    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -0.2213    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    0.0361    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2372    0.3066    1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -0.0601    2.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    0.1616    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    0.7400    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.9156    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    1.4864   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3745    1.4390    0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664    0.8378    1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9332    0.6055    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377   -0.6677    2.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4081   -1.6361    1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9899   -1.0281    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7973    0.0678    0.7171 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0250    0.6348    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3881    1.5866    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9640    0.3920   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2628    0.9955   -0.5022 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8368    2.0045   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1933    2.4476   -2.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0903    2.5272   -1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5752    3.5380   -1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0642   -0.9137   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3603   -2.1047   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523   -1.1097   -2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3792    0.5344    1.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    1.1057    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    0.8810    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -0.0135    2.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.3153    2.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -1.2285    0.6207 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8304   -0.3846   -2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3802   -1.7728   -2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493    0.4209   -3.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409    5.2068   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    4.9771   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2375    6.1355   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9090    1.7531   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1373    0.4866   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2299   -1.8919    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7306   -1.2512    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4576   -3.9921    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154   -3.5483    2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268   -3.9718    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924   -3.8413   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120   -1.7943   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -0.8668    3.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -0.7187   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -0.1865   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -0.5149    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419   -0.1404    3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    1.9021   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3165    1.4656    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0385   -0.4997    3.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8105   -0.9478    3.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8729   -2.6083    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3236   -1.6308    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1591   -0.7240   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5286   -1.8197   -0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5376    1.0726   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8286    0.6466    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5865    3.8698   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6433    3.0115   -2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8925    4.3867   -2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0623   -0.8028   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1366   -1.9974    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7322   -2.9508   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4035   -2.4734   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7655   -2.1824   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4831   -0.8363   -3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1383   -0.4537   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    0.0826    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214    1.5551   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    1.1773   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    0.1798    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -0.3379    3.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388   -1.2366   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9365   -0.3932   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9904   -2.1935   -3.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5377   -2.3682   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3060   -1.8586   -3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9691   -0.1666   -4.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0846    1.3780   -3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4719    0.4861   -3.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
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 27 28  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
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 37 43  1  0
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 25 47  1  0
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 21 49  1  0
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  6 52  1  0
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 32 76  1  0
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 42 82  1  0
 42 83  1  0
 42 84  1  0
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 44 86  1  0
 44 87  1  0
 44 88  1  0
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 45 91  1  0
 46 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
 51 97  1  0
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 53 99  1  0
 53100  1  0
 53101  1  0
 54102  1  0
 54103  1  0
 54104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₅₀N₈O₆

Average Molecular Weight

738.89

Monoisotopic Molecular Weight

738.385331362

IUPAC Name

methyl N-(1-{2-[5-(4-{4-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl}phenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)carbamate

Traditional Name

methyl N-(1-{2-[4-(4-{4-[2-(1-{2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl)-3H-imidazol-4-yl]phenyl}phenyl)-3H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)carbamate

CAS Registry Number

Not Available

SMILES

COC(=O)NC(C(C)C)C(=O)N1CCCC1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)C1CCCN1C(=O)C(NC(=O)OC)C(C)C

InChI Identifier

InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)

InChI Key

FKRSSPOQAMALKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Alpha-amino acid amide
Biphenyl
5-phenylimidazole
4-phenylimidazole
N-acylpyrrolidine
Monocyclic benzene moiety
Benzenoid
Methylcarbamate
Azole
Imidazole
Heteroaromatic compound
Pyrrolidine
Tertiary carboxylic acid amide
Carbamic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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 (HMDB: HMDB0250822)

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	4.67	ALOGPS
logP	4.18	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.15	ChemAxon
pKa (Strongest Basic)	6.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	174.64 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	201.82 m³·mol⁻¹	ChemAxon
Polarizability	83.82 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	261.355	30932474
DeepCCS	[M-H]-	259.503	30932474
DeepCCS	[M-2H]-	293.104	30932474
DeepCCS	[M+Na]+	266.961	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Daclatasvir	COC(=O)NC(C(C)C)C(=O)N1CCCC1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)C1CCCN1C(=O)C(NC(=O)OC)C(C)C	6744.5	Standard polar	33892256
Daclatasvir	COC(=O)NC(C(C)C)C(=O)N1CCCC1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)C1CCCN1C(=O)C(NC(=O)OC)C(C)C	5623.6	Standard non polar	33892256
Daclatasvir	COC(=O)NC(C(C)C)C(=O)N1CCCC1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)C1CCCN1C(=O)C(NC(=O)OC)C(C)C	6422.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Daclatasvir,1TMS,isomer #1	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C)[NH]4)C=C3)C=C2)[NH]1)C(C)C	6207.7	Semi standard non polar	33892256
Daclatasvir,1TMS,isomer #1	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C)[NH]4)C=C3)C=C2)[NH]1)C(C)C	6218.9	Standard non polar	33892256
Daclatasvir,1TMS,isomer #1	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C)[NH]4)C=C3)C=C2)[NH]1)C(C)C	8419.7	Standard polar	33892256
Daclatasvir,1TMS,isomer #2	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)N4[Si](C)(C)C)C=C3)C=C2)[NH]1)C(C)C	6320.7	Semi standard non polar	33892256
Daclatasvir,1TMS,isomer #2	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)N4[Si](C)(C)C)C=C3)C=C2)[NH]1)C(C)C	6170.4	Standard non polar	33892256
Daclatasvir,1TMS,isomer #2	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)N4[Si](C)(C)C)C=C3)C=C2)[NH]1)C(C)C	8422.7	Standard polar	33892256
Daclatasvir,2TMS,isomer #1	COC(=O)N(C(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C)[NH]4)C=C3)C=C2)[NH]1)C(C)C)[Si](C)(C)C	6059.1	Semi standard non polar	33892256
Daclatasvir,2TMS,isomer #1	COC(=O)N(C(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C)[NH]4)C=C3)C=C2)[NH]1)C(C)C)[Si](C)(C)C	6239.2	Standard non polar	33892256
Daclatasvir,2TMS,isomer #1	COC(=O)N(C(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C)[NH]4)C=C3)C=C2)[NH]1)C(C)C)[Si](C)(C)C	7921.4	Standard polar	33892256
Daclatasvir,2TMS,isomer #2	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C)N4[Si](C)(C)C)C=C3)C=C2)[NH]1)C(C)C	6119.2	Semi standard non polar	33892256
Daclatasvir,2TMS,isomer #2	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C)N4[Si](C)(C)C)C=C3)C=C2)[NH]1)C(C)C	6160.1	Standard non polar	33892256
Daclatasvir,2TMS,isomer #2	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C)N4[Si](C)(C)C)C=C3)C=C2)[NH]1)C(C)C	7942.8	Standard polar	33892256
Daclatasvir,2TMS,isomer #3	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C)[NH]4)C=C3)C=C2)N1[Si](C)(C)C)C(C)C	6116.2	Semi standard non polar	33892256
Daclatasvir,2TMS,isomer #3	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C)[NH]4)C=C3)C=C2)N1[Si](C)(C)C)C(C)C	6159.8	Standard non polar	33892256
Daclatasvir,2TMS,isomer #3	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C)[NH]4)C=C3)C=C2)N1[Si](C)(C)C)C(C)C	7944.9	Standard polar	33892256
Daclatasvir,2TMS,isomer #4	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)N4[Si](C)(C)C)C=C3)C=C2)N1[Si](C)(C)C)C(C)C	6223.2	Semi standard non polar	33892256
Daclatasvir,2TMS,isomer #4	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)N4[Si](C)(C)C)C=C3)C=C2)N1[Si](C)(C)C)C(C)C	6101.5	Standard non polar	33892256
Daclatasvir,2TMS,isomer #4	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)N4[Si](C)(C)C)C=C3)C=C2)N1[Si](C)(C)C)C(C)C	7966.6	Standard polar	33892256
Daclatasvir,1TBDMS,isomer #1	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C(C)(C)C)[NH]4)C=C3)C=C2)[NH]1)C(C)C	6455.1	Semi standard non polar	33892256
Daclatasvir,1TBDMS,isomer #1	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C(C)(C)C)[NH]4)C=C3)C=C2)[NH]1)C(C)C	6430.2	Standard non polar	33892256
Daclatasvir,1TBDMS,isomer #1	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(C(C)C)N(C(=O)OC)[Si](C)(C)C(C)(C)C)[NH]4)C=C3)C=C2)[NH]1)C(C)C	8281.0	Standard polar	33892256
Daclatasvir,1TBDMS,isomer #2	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)N4[Si](C)(C)C(C)(C)C)C=C3)C=C2)[NH]1)C(C)C	6492.8	Semi standard non polar	33892256
Daclatasvir,1TBDMS,isomer #2	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)N4[Si](C)(C)C(C)(C)C)C=C3)C=C2)[NH]1)C(C)C	6378.3	Standard non polar	33892256
Daclatasvir,1TBDMS,isomer #2	COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)N4[Si](C)(C)C(C)(C)C)C=C3)C=C2)[NH]1)C(C)C	8287.7	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 - Daclatasvir 10V, Positive-QTOF	splash10-001r-0000057900-357f016fd1e2fe7d0e3f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daclatasvir 20V, Positive-QTOF	splash10-01qc-0000029100-0cac0024cc8ac0a1e0f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daclatasvir 40V, Positive-QTOF	splash10-0v4i-9700052200-df8dc6749889b5c4b037	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daclatasvir 10V, Negative-QTOF	splash10-002b-1000009200-478d95f9610c9b05a9eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daclatasvir 20V, Negative-QTOF	splash10-003f-7000079200-7a7cb2a524cae8ef5dda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daclatasvir 40V, Negative-QTOF	splash10-0fgd-7910085500-7340ca522aa9f2a77171	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

Not Available

METLIN ID

Not Available

PubChem Compound

74349335

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 Daclatasvir (HMDB0250822)

MOL for HMDB0250822 (Daclatasvir)

3D MOL for HMDB0250822 (Daclatasvir)

3D SDF for HMDB0250822 (Daclatasvir)

3D-SDF for HMDB0250822 (Daclatasvir)

PDB for HMDB0250822 (Daclatasvir)

3D PDB for HMDB0250822 (Daclatasvir)

SMILES for HMDB0250822 (Daclatasvir)

INCHI for HMDB0250822 (Daclatasvir)

Structure for HMDB0250822 (Daclatasvir)

3D Structure for HMDB0250822 (Daclatasvir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra