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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:37:04 UTC

Update Date

2021-09-26 23:17:31 UTC

HMDB ID

HMDB0259762

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vaniprevir

Description

21-tert-butyl-N-{1-[(cyclopropanesulfonyl)-C-hydroxycarbonimidoyl]-2-ethylcyclopropyl}-19-hydroxy-16,16-dimethyl-3,22-dioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.1⁴,⁷.0⁶,¹¹]heptacosa-6(11),7,9,19-tetraene-24-carboximidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on 21-tert-butyl-N-{1-[(cyclopropanesulfonyl)-C-hydroxycarbonimidoyl]-2-ethylcyclopropyl}-19-hydroxy-16,16-dimethyl-3,22-dioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.1⁴,⁷.0⁶,¹¹]heptacosa-6(11),7,9,19-tetraene-24-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vaniprevir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vaniprevir 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


  Mrv1652309122100372D          

 53 58  0  0  0  0            999 V2000
   13.6505   -2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8691   -2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7077   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9724   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1633   -0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6751    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550   -0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0069    0.8323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8269    0.9226    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7366    1.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9172    0.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6470    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3120    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4023    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714   -0.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1758   -1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7721   -2.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3839   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7405   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506   -1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676   -2.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0654   -2.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825   -3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0803   -3.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017   -4.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9039   -3.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3231   -4.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401   -5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253   -4.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445   -4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466   -4.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659   -5.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -5.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -4.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318   -3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148   -2.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956   -2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2934   -2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742   -1.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509   -1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720   -2.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8890   -2.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2528   -1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498   -5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647   -5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9187   -4.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1358   -5.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228   -5.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147   -4.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 36 44  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 20 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 25 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END

HMDB0259762
     RDKit          3D
Vaniprevir
108113  0  0  0  0  0  0  0  0999 V2000
    8.9477   -0.0105   -3.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649   -0.4429   -2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567    0.3872   -2.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    1.8531   -2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    0.9111   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    0.9777   -1.7571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.0653   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -0.8799   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763    0.2267   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    1.5561   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    1.3181   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -0.0132    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -0.7637   -0.7341 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -2.1653   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -2.6677   -1.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806   -3.1783   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -3.5988   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -4.6480   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -2.4460   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -4.2706   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -2.7455    1.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -3.1459    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.6513    3.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -3.0974    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -2.0900    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -1.9117    1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -1.0135    3.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -3.2661    2.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008   -1.4375    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775   -0.1631    1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    0.9724    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    2.3162    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    3.2939    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507    4.0646   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    4.9907   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174    5.1461   -1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817    4.3953   -1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359    3.4860   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    2.7716   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    3.5752   -0.6423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    4.3523   -1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    3.5551   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    4.7061   -0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    2.3683    0.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.9609   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    0.7764    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    1.2246    0.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    1.2791    2.5946 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3973    0.6813    3.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    2.6887    3.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    0.3503    2.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918   -0.0709    4.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8058   -1.0665    3.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901    0.7643   -2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126   -0.8936   -3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380    0.3088   -4.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0497   -0.4922   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328   -1.4902   -2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714    0.0653   -3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925    2.4816   -3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074    2.3881   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    1.7325   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    0.1655   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    1.7641    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    2.3650   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    1.1122   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    0.2986    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -0.4319    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -4.1240   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -5.0764    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -4.2570   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -5.5324   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -1.8361   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -1.8690   -2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -2.8938   -2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -4.9014   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -3.5145   -3.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -4.9447   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -1.9810    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567   -2.3982    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -1.1066    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616   -0.3170    3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -1.6695    3.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -0.5048    2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -4.0200    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   -3.5603    3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130   -3.0956    3.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5838   -2.2503    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514   -1.3565    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4144   -0.1048    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8025   -0.0426    2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261    0.8314    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5282    0.7946   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299    2.7639    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3221    2.1588    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9655    3.9622   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354    5.5813   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121    5.8674   -2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    1.7476   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    2.8511    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    5.3278   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    3.8549   -2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    1.4257    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9413    0.6527    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417    0.2445    5.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214   -0.1096    4.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -1.4221    3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4819   -1.8200    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 53107  1  0
 53108  1  0
M  END


  Mrv1652309122100372D          

 53 58  0  0  0  0            999 V2000
   13.6505   -2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8691   -2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7077   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9724   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1633   -0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6751    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550   -0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0069    0.8323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8269    0.9226    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7366    1.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9172    0.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6470    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3120    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4023    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714   -0.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1758   -1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7721   -2.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3839   -1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7405   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506   -1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676   -2.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0654   -2.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825   -3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0803   -3.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017   -4.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9039   -3.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3231   -4.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401   -5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5253   -4.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445   -4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466   -4.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659   -5.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -5.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -4.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318   -3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148   -2.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2934   -2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742   -1.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509   -1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -1.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720   -2.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8890   -2.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2528   -1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498   -5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9187   -4.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1358   -5.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228   -5.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147   -4.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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 13 14  1  0  0  0  0
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  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 36 44  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 20 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 25 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259762

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1CC1(NC(=O)C1CC2CN1C(=O)C(NC(=O)OCC(C)(C)CCCCC1=C3CN(CC3=CC=C1)C(=O)O2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)

> <INCHI_KEY>
KUQWGLQLLVFLSM-UHFFFAOYSA-N

> <FORMULA>
C38H55N5O9S

> <MOLECULAR_WEIGHT>
757.94

> <EXACT_MASS>
757.372049545

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
81.42611631789757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21-tert-butyl-N-{1-[(cyclopropanesulfonyl)carbamoyl]-2-ethylcyclopropyl}-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.1^{4,7}.0^{6,11}]heptacosa-6(11),7,9-triene-24-carboxamide

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
4.149758145666666

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.856925659620464

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.77299198554686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4575572190669184

> <JCHEM_POLAR_SURFACE_AREA>
180.51999999999998

> <JCHEM_REFRACTIVITY>
194.2099

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-tert-butyl-N-[1-(cyclopropanesulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.1^{4,7}.0^{6,11}]heptacosa-6(11),7,9-triene-24-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259762
     RDKit          3D
Vaniprevir
108113  0  0  0  0  0  0  0  0999 V2000
    8.9477   -0.0105   -3.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649   -0.4429   -2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567    0.3872   -2.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    1.8531   -2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    0.9111   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    0.9777   -1.7571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.0653   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -0.8799   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763    0.2267   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    1.5561   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    1.3181   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -0.0132    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -0.7637   -0.7341 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -2.1653   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -2.6677   -1.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806   -3.1783   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -3.5988   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -4.6480   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -2.4460   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -4.2706   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -2.7455    1.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -3.1459    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.6513    3.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -3.0974    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -2.0900    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -1.9117    1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -1.0135    3.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -3.2661    2.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008   -1.4375    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775   -0.1631    1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    0.9724    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    2.3162    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    3.2939    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4299    2.7716   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    3.5752   -0.6423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    4.3523   -1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    3.5551   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    4.7061   -0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    2.3683    0.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.9609   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    0.7764    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    1.2246    0.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    1.2791    2.5946 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3973    0.6813    3.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    2.6887    3.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    0.3503    2.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918   -0.0709    4.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8058   -1.0665    3.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901    0.7643   -2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126   -0.8936   -3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380    0.3088   -4.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0497   -0.4922   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328   -1.4902   -2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714    0.0653   -3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925    2.4816   -3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074    2.3881   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    1.7325   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    0.1655   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    1.7641    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    2.3650   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    1.1122   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    0.2986    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -0.4319    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -4.1240   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -5.0764    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -4.2570   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -5.5324   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -1.8361   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -1.8690   -2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -2.8938   -2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -4.9014   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -3.5145   -3.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -4.9447   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -1.9810    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567   -2.3982    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -1.1066    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616   -0.3170    3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -1.6695    3.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -0.5048    2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -4.0200    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   -3.5603    3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130   -3.0956    3.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5838   -2.2503    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514   -1.3565    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4144   -0.1048    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8025   -0.0426    2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261    0.8314    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5282    0.7946   -0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299    2.7639    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3221    2.1588    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9655    3.9622   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354    5.5813   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121    5.8674   -2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    1.7476   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    2.8511    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    5.3278   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    3.8549   -2.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518    1.4257    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9413    0.6527    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4417    0.2445    5.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214   -0.1096    4.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -1.4221    3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4819   -1.8200    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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 13 14  1  0
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 53108  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      25.481  -4.259   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.022  -3.765   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.721  -2.255   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.215  -0.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.705  -1.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.793   0.144   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.263  -0.025   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      22.413   1.554   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0      23.944   1.722   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0      23.775   3.253   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      24.112   0.191   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      25.474   1.891   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.716   2.802   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.884   1.271   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      21.227  -1.530   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      20.862  -3.026   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.975  -4.090   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      19.383  -3.458   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.182  -2.494   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.894  -3.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.300  -4.824   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      18.789  -5.216   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      19.194  -6.702   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.683  -7.094   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.110  -7.795   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      16.621  -7.403   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      15.536  -8.497   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.942  -9.983   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.047  -8.105   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.963  -9.199   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.474  -8.807   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.390  -9.900   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.900  -9.508   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.495  -8.023   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.579  -6.929   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.174  -5.443   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.258  -4.349   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.748  -4.741   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      12.832  -3.648   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      11.794  -2.489   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.362  -3.055   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.983  -2.369   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.699  -3.221   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.795  -4.758   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.321  -4.040   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.726  -5.526   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.405  -2.946   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.226 -10.150   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.507 -10.346   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.515  -9.281   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.920 -10.767   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.029  -9.686   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.001  -8.876   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    5                                                       
CONECT    5    4    3    6   15                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12   14                                                       
CONECT   14   13   12                                                       
CONECT   15    5   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   47                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   50                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   48   49                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   36                                                       
CONECT   45   39   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   20                                                       
CONECT   48   31                                                            
CONECT   49   31                                                            
CONECT   50   25   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0259762
HETATM    1  C1  UNL     1       8.948  -0.010  -3.249  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.765  -0.443  -2.400  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.557   0.387  -2.630  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.510   1.853  -2.403  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.676   0.911  -1.539  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.234   0.978  -1.757  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.319   0.065  -1.164  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.660  -0.880  -0.411  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.876   0.227  -1.440  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.454   1.556  -0.956  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.040   1.318  -0.674  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.127  -0.013   0.074  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.061  -0.764  -0.734  1.00  0.00           N  
HETATM   14  C11 UNL     1       1.168  -2.165  -0.837  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.125  -2.668  -1.547  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.281  -3.178  -0.206  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.696  -3.599  -1.254  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.687  -4.648  -0.828  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.347  -2.446  -1.991  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.165  -4.271  -2.352  1.00  0.00           C  
HETATM   21  N3  UNL     1      -0.202  -2.745   1.052  1.00  0.00           N  
HETATM   22  C17 UNL     1      -1.304  -3.146   1.829  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.089  -3.651   3.018  1.00  0.00           O  
HETATM   24  O4  UNL     1      -2.644  -3.097   1.545  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.467  -2.090   1.109  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.717  -1.912   1.991  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.312  -1.013   3.106  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.104  -3.266   2.567  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.801  -1.438   1.103  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.477  -0.163   1.467  1.00  0.00           C  
HETATM   31  C24 UNL     1      -5.600   0.972   0.944  1.00  0.00           C  
HETATM   32  C25 UNL     1      -6.217   2.316   1.133  1.00  0.00           C  
HETATM   33  C26 UNL     1      -5.901   3.294   0.061  1.00  0.00           C  
HETATM   34  C27 UNL     1      -6.951   4.065  -0.456  1.00  0.00           C  
HETATM   35  C28 UNL     1      -6.715   4.991  -1.448  1.00  0.00           C  
HETATM   36  C29 UNL     1      -5.417   5.146  -1.928  1.00  0.00           C  
HETATM   37  C30 UNL     1      -4.382   4.395  -1.428  1.00  0.00           C  
HETATM   38  C31 UNL     1      -4.636   3.486  -0.448  1.00  0.00           C  
HETATM   39  C32 UNL     1      -3.430   2.772  -0.031  1.00  0.00           C  
HETATM   40  N4  UNL     1      -2.360   3.575  -0.642  1.00  0.00           N  
HETATM   41  C33 UNL     1      -2.942   4.352  -1.740  1.00  0.00           C  
HETATM   42  C34 UNL     1      -1.015   3.555  -0.187  1.00  0.00           C  
HETATM   43  O5  UNL     1      -0.444   4.706  -0.127  1.00  0.00           O  
HETATM   44  O6  UNL     1      -0.439   2.368   0.145  1.00  0.00           O  
HETATM   45  C35 UNL     1       6.073   0.961  -0.110  1.00  0.00           C  
HETATM   46  O7  UNL     1       7.271   0.776   0.279  1.00  0.00           O  
HETATM   47  N5  UNL     1       5.149   1.225   0.941  1.00  0.00           N  
HETATM   48  S1  UNL     1       5.557   1.279   2.595  1.00  0.00           S  
HETATM   49  O8  UNL     1       4.397   0.681   3.380  1.00  0.00           O  
HETATM   50  O9  UNL     1       5.694   2.689   3.091  1.00  0.00           O  
HETATM   51  C36 UNL     1       6.991   0.350   2.983  1.00  0.00           C  
HETATM   52  C37 UNL     1       7.192  -0.071   4.426  1.00  0.00           C  
HETATM   53  C38 UNL     1       6.806  -1.067   3.418  1.00  0.00           C  
HETATM   54  H1  UNL     1       9.490   0.764  -2.668  1.00  0.00           H  
HETATM   55  H2  UNL     1       9.613  -0.894  -3.349  1.00  0.00           H  
HETATM   56  H3  UNL     1       8.638   0.309  -4.251  1.00  0.00           H  
HETATM   57  H4  UNL     1       8.050  -0.492  -1.361  1.00  0.00           H  
HETATM   58  H5  UNL     1       7.533  -1.490  -2.717  1.00  0.00           H  
HETATM   59  H6  UNL     1       5.971   0.065  -3.566  1.00  0.00           H  
HETATM   60  H7  UNL     1       5.992   2.482  -3.155  1.00  0.00           H  
HETATM   61  H8  UNL     1       7.307   2.388  -1.884  1.00  0.00           H  
HETATM   62  H9  UNL     1       3.881   1.732  -2.376  1.00  0.00           H  
HETATM   63  H10 UNL     1       1.712   0.165  -2.547  1.00  0.00           H  
HETATM   64  H11 UNL     1       1.887   1.764   0.046  1.00  0.00           H  
HETATM   65  H12 UNL     1       1.610   2.365  -1.671  1.00  0.00           H  
HETATM   66  H13 UNL     1      -0.621   1.112  -1.562  1.00  0.00           H  
HETATM   67  H14 UNL     1       0.535   0.299   1.056  1.00  0.00           H  
HETATM   68  H15 UNL     1      -0.857  -0.432   0.199  1.00  0.00           H  
HETATM   69  H16 UNL     1       0.934  -4.124  -0.076  1.00  0.00           H  
HETATM   70  H17 UNL     1      -1.423  -5.076   0.158  1.00  0.00           H  
HETATM   71  H18 UNL     1      -2.722  -4.257  -0.900  1.00  0.00           H  
HETATM   72  H19 UNL     1      -1.687  -5.532  -1.519  1.00  0.00           H  
HETATM   73  H20 UNL     1      -2.002  -1.836  -1.353  1.00  0.00           H  
HETATM   74  H21 UNL     1      -0.565  -1.869  -2.518  1.00  0.00           H  
HETATM   75  H22 UNL     1      -1.994  -2.894  -2.784  1.00  0.00           H  
HETATM   76  H23 UNL     1       0.939  -4.901  -1.903  1.00  0.00           H  
HETATM   77  H24 UNL     1       0.534  -3.515  -3.071  1.00  0.00           H  
HETATM   78  H25 UNL     1      -0.511  -4.945  -2.920  1.00  0.00           H  
HETATM   79  H26 UNL     1       0.382  -1.981   1.529  1.00  0.00           H  
HETATM   80  H27 UNL     1      -3.857  -2.398   0.091  1.00  0.00           H  
HETATM   81  H28 UNL     1      -3.003  -1.107   0.973  1.00  0.00           H  
HETATM   82  H29 UNL     1      -5.062  -0.317   3.476  1.00  0.00           H  
HETATM   83  H30 UNL     1      -4.056  -1.670   3.993  1.00  0.00           H  
HETATM   84  H31 UNL     1      -3.324  -0.505   2.897  1.00  0.00           H  
HETATM   85  H32 UNL     1      -5.300  -4.020   1.777  1.00  0.00           H  
HETATM   86  H33 UNL     1      -4.308  -3.560   3.271  1.00  0.00           H  
HETATM   87  H34 UNL     1      -6.013  -3.096   3.190  1.00  0.00           H  
HETATM   88  H35 UNL     1      -6.584  -2.250   1.034  1.00  0.00           H  
HETATM   89  H36 UNL     1      -5.451  -1.356   0.030  1.00  0.00           H  
HETATM   90  H37 UNL     1      -7.414  -0.105   0.836  1.00  0.00           H  
HETATM   91  H38 UNL     1      -6.803  -0.043   2.491  1.00  0.00           H  
HETATM   92  H39 UNL     1      -4.626   0.831   1.406  1.00  0.00           H  
HETATM   93  H40 UNL     1      -5.528   0.795  -0.165  1.00  0.00           H  
HETATM   94  H41 UNL     1      -5.930   2.764   2.107  1.00  0.00           H  
HETATM   95  H42 UNL     1      -7.322   2.159   1.165  1.00  0.00           H  
HETATM   96  H43 UNL     1      -7.966   3.962  -0.099  1.00  0.00           H  
HETATM   97  H44 UNL     1      -7.535   5.581  -1.840  1.00  0.00           H  
HETATM   98  H45 UNL     1      -5.212   5.867  -2.706  1.00  0.00           H  
HETATM   99  H46 UNL     1      -3.338   1.748  -0.394  1.00  0.00           H  
HETATM  100  H47 UNL     1      -3.395   2.851   1.092  1.00  0.00           H  
HETATM  101  H48 UNL     1      -2.457   5.328  -1.759  1.00  0.00           H  
HETATM  102  H49 UNL     1      -2.844   3.855  -2.720  1.00  0.00           H  
HETATM  103  H50 UNL     1       4.152   1.426   0.698  1.00  0.00           H  
HETATM  104  H51 UNL     1       7.941   0.653   2.491  1.00  0.00           H  
HETATM  105  H52 UNL     1       6.442   0.244   5.189  1.00  0.00           H  
HETATM  106  H53 UNL     1       8.221  -0.110   4.843  1.00  0.00           H  
HETATM  107  H54 UNL     1       5.743  -1.422   3.465  1.00  0.00           H  
HETATM  108  H55 UNL     1       7.482  -1.820   2.993  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4    5   59
CONECT    4    5   60   61
CONECT    5    6   45
CONECT    6    7   62
CONECT    7    8    8    9
CONECT    9   10   13   63
CONECT   10   11   64   65
CONECT   11   12   44   66
CONECT   12   13   67   68
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   21   69
CONECT   17   18   19   20
CONECT   18   70   71   72
CONECT   19   73   74   75
CONECT   20   76   77   78
CONECT   21   22   79
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   80   81
CONECT   26   27   28   29
CONECT   27   82   83   84
CONECT   28   85   86   87
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   34   38
CONECT   34   35   96
CONECT   35   36   36   97
CONECT   36   37   98
CONECT   37   38   38   41
CONECT   38   39
CONECT   39   40   99  100
CONECT   40   41   42
CONECT   41  101  102
CONECT   42   43   43   44
CONECT   45   46   46   47
CONECT   47   48  103
CONECT   48   49   49   50   50
CONECT   48   51
CONECT   51   52   53  104
CONECT   52   53  105  106
CONECT   53  107  108
END

HMDB0259762
     RDKit          3D
Vaniprevir
108113  0  0  0  0  0  0  0  0999 V2000
    8.9477   -0.0105   -3.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7649   -0.4429   -2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567    0.3872   -2.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096    1.8531   -2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    0.9111   -1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    0.9777   -1.7571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.0653   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -0.8799   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763    0.2267   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    1.5561   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    1.3181   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -0.0132    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -0.7637   -0.7341 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -2.1653   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -2.6677   -1.5471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806   -3.1783   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -3.5988   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -4.6480   -0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465   -2.4460   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -4.2706   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -2.7455    1.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -3.1459    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.6513    3.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -3.0974    1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -2.0900    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -1.9117    1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -1.0135    3.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040   -3.2661    2.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8008   -1.4375    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4775   -0.1631    1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    0.9724    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    2.3162    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    3.2939    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507    4.0646   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    4.9907   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174    5.1461   -1.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817    4.3953   -1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359    3.4860   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    2.7716   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    3.5752   -0.6423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9421    4.3523   -1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    3.5551   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    4.7061   -0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    2.3683    0.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.9609   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    0.7764    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    1.2246    0.9410 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    1.2791    2.5946 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.3973    0.6813    3.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    2.6887    3.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    0.3503    2.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918   -0.0709    4.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8058   -1.0665    3.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901    0.7643   -2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126   -0.8936   -3.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380    0.3088   -4.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0497   -0.4922   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328   -1.4902   -2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714    0.0653   -3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925    2.4816   -3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074    2.3881   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    1.7325   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118    0.1655   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    1.7641    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    2.3650   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    1.1122   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    0.2986    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -0.4319    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -4.1240   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -5.0764    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -4.2570   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871   -5.5324   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -1.8361   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -1.8690   -2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -2.8938   -2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -4.9014   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -3.5145   -3.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -4.9447   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -1.9810    1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567   -2.3982    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -1.1066    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616   -0.3170    3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -1.6695    3.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -0.5048    2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -4.0200    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   -3.5603    3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130   -3.0956    3.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5838   -2.2503    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5354    5.5813   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121    5.8674   -2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7435   -1.4221    3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4819   -1.8200    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  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
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 14 16  1  0
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 20 78  1  0
 21 79  1  0
 25 80  1  0
 25 81  1  0
 27 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  0
 30 91  1  0
 31 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 34 96  1  0
 35 97  1  0
 36 98  1  0
 39 99  1  0
 39100  1  0
 41101  1  0
 41102  1  0
 47103  1  0
 51104  1  0
 52105  1  0
 52106  1  0
 53107  1  0
 53108  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
21-Tert-butyl-N-{1-[(cyclopropanesulfonyl)-C-hydroxycarbonimidoyl]-2-ethylcyclopropyl}-19-hydroxy-16,16-dimethyl-3,22-dioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.1,.0,]heptacosa-6(11),7,9,19-tetraene-24-carboximidate	Generator
21-Tert-butyl-N-{1-[(cyclopropanesulphonyl)-C-hydroxycarbonimidoyl]-2-ethylcyclopropyl}-19-hydroxy-16,16-dimethyl-3,22-dioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.1,.0,]heptacosa-6(11),7,9,19-tetraene-24-carboximidate	Generator
21-Tert-butyl-N-{1-[(cyclopropanesulphonyl)-C-hydroxycarbonimidoyl]-2-ethylcyclopropyl}-19-hydroxy-16,16-dimethyl-3,22-dioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.1,.0,]heptacosa-6(11),7,9,19-tetraene-24-carboximidic acid	Generator

Chemical Formula

C₃₈H₅₅N₅O₉S

Average Molecular Weight

757.94

Monoisotopic Molecular Weight

757.372049545

IUPAC Name

21-tert-butyl-N-{1-[(cyclopropanesulfonyl)carbamoyl]-2-ethylcyclopropyl}-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.1^{4,7}.0^{6,11}]heptacosa-6(11),7,9-triene-24-carboxamide

Traditional Name

21-tert-butyl-N-[1-(cyclopropanesulfonylcarbamoyl)-2-ethylcyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.1^{4,7}.0^{6,11}]heptacosa-6(11),7,9-triene-24-carboxamide

CAS Registry Number

Not Available

SMILES

CCC1CC1(NC(=O)C1CC2CN1C(=O)C(NC(=O)OCC(C)(C)CCCCC1=C3CN(CC3=CC=C1)C(=O)O2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1

InChI Identifier

InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)

InChI Key

KUQWGLQLLVFLSM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Isoindoline
Isoindole or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Benzenoid
Cyclopropanecarboxylic acid or derivatives
Carbamic acid ester
Tertiary carboxylic acid amide
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Pyrrolidine
Aminosulfonyl compound
Secondary carboxylic acid amide
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.2	ALOGPS
logP	4.15	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	180.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	194.21 m³·mol⁻¹	ChemAxon
Polarizability	81.43 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
AllCCS	[M+H]+	259.007	32859911
AllCCS	[M+H-H2O]+	258.751	32859911
AllCCS	[M+Na]+	259.259	32859911
AllCCS	[M+NH4]+	259.208	32859911
AllCCS	[M-H]-	234.296	32859911
AllCCS	[M+Na-2H]-	238.813	32859911
AllCCS	[M+HCOO]-	243.852	32859911
DeepCCS	[M+H]+	260.626	30932474
DeepCCS	[M-H]-	258.594	30932474
DeepCCS	[M-2H]-	292.098	30932474
DeepCCS	[M+Na]+	266.539	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vaniprevir	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(NC(=O)OCC(C)(C)CCCCC1=C3CN(CC3=CC=C1)C(=O)O2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	7153.5	Standard polar	33892256
Vaniprevir	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(NC(=O)OCC(C)(C)CCCCC1=C3CN(CC3=CC=C1)C(=O)O2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	4476.3	Standard non polar	33892256
Vaniprevir	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(NC(=O)OCC(C)(C)CCCCC1=C3CN(CC3=CC=C1)C(=O)O2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	5344.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vaniprevir,1TMS,isomer #1	CCC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)[Si](C)(C)C	5673.7	Semi standard non polar	33892256
Vaniprevir,1TMS,isomer #1	CCC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)[Si](C)(C)C	5664.1	Standard non polar	33892256
Vaniprevir,1TMS,isomer #1	CCC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)[Si](C)(C)C	8005.7	Standard polar	33892256
Vaniprevir,1TMS,isomer #2	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)N([Si](C)(C)C)C(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1	5530.3	Semi standard non polar	33892256
Vaniprevir,1TMS,isomer #2	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)N([Si](C)(C)C)C(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1	5623.0	Standard non polar	33892256
Vaniprevir,1TMS,isomer #2	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)N([Si](C)(C)C)C(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1	7555.7	Standard polar	33892256
Vaniprevir,1TMS,isomer #3	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)C(=O)N([Si](C)(C)C)S(=O)(=O)C1CC1	5635.9	Semi standard non polar	33892256
Vaniprevir,1TMS,isomer #3	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)C(=O)N([Si](C)(C)C)S(=O)(=O)C1CC1	5693.2	Standard non polar	33892256
Vaniprevir,1TMS,isomer #3	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)C(=O)N([Si](C)(C)C)S(=O)(=O)C1CC1	7932.8	Standard polar	33892256
Vaniprevir,1TBDMS,isomer #1	CCC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)[Si](C)(C)C(C)(C)C	5884.0	Semi standard non polar	33892256
Vaniprevir,1TBDMS,isomer #1	CCC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)[Si](C)(C)C(C)(C)C	5908.7	Standard non polar	33892256
Vaniprevir,1TBDMS,isomer #1	CCC1CC1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)[Si](C)(C)C(C)(C)C	8007.5	Standard polar	33892256
Vaniprevir,1TBDMS,isomer #2	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1	5807.5	Semi standard non polar	33892256
Vaniprevir,1TBDMS,isomer #2	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1	5876.7	Standard non polar	33892256
Vaniprevir,1TBDMS,isomer #2	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1	7575.3	Standard polar	33892256
Vaniprevir,1TBDMS,isomer #3	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1CC1	5851.8	Semi standard non polar	33892256
Vaniprevir,1TBDMS,isomer #3	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1CC1	5928.2	Standard non polar	33892256
Vaniprevir,1TBDMS,isomer #3	CCC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OCC(C)(C)CCCCC1=CC=CC3=C1CN(C3)C(=O)O2)C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1CC1	7958.2	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30922939

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78097275

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 Vaniprevir (HMDB0259762)

MOL for HMDB0259762 (Vaniprevir)

3D MOL for HMDB0259762 (Vaniprevir)

3D SDF for HMDB0259762 (Vaniprevir)

3D-SDF for HMDB0259762 (Vaniprevir)

PDB for HMDB0259762 (Vaniprevir)

3D PDB for HMDB0259762 (Vaniprevir)

SMILES for HMDB0259762 (Vaniprevir)

INCHI for HMDB0259762 (Vaniprevir)

Structure for HMDB0259762 (Vaniprevir)

3D Structure for HMDB0259762 (Vaniprevir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized