Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:29:00 UTC

Update Date

2021-09-26 23:13:53 UTC

HMDB ID

HMDB0257486

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Saquinavir-NO

Description

Saquinavir-NO, also known as saq-no, belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups. Based on a literature review a significant number of articles have been published on Saquinavir-NO. This compound has been identified in human blood as reported by (PMID: 31557052 ). Saquinavir-no is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Saquinavir-NO 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


  Mrv1652309112120292D          

 52 56  0  0  0  0            999 V2000
    7.5719    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700    1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682    0.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669    0.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5627   -1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3553   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -1.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940    0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811    0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -1.7886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013   -2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -3.9623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -3.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -2.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884   -2.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3982   -2.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792   -3.2758    0.0000 O   0  5  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
  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 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
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 39 48  1  0  0  0  0
 19 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  CHG  2  50   1  52  -1
M  END

HMDB0257486
     RDKit          3D
Saquinavir-NO
101105  0  0  0  0  0  0  0  0999 V2000
   -3.8184    4.8189    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492    3.6103    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108    3.7330    2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461    3.6991    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    2.3668    0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    1.9310   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521    2.7230   -1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    0.6344   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -0.1044   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -0.5083   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -1.1298   -1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1383   -2.3748   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646   -3.4269   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337   -2.8641   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682   -1.4413   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -1.0004    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -0.0817   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -0.6980   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -1.0080    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    0.1973    1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    0.4003    2.7135 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0563    1.4670    3.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -0.5859    3.6229 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6452   -1.6153    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -2.9823   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -4.0318    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -4.3455    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -5.3606    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -6.0532    2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -5.7399    2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -4.7440    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889   -0.7457   -0.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.2330   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948   -0.5701    0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    0.6546   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    1.8976   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    2.7973   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    2.5357    0.8526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    3.8902   -0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    1.0384   -0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    0.7238   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939    0.0704   -2.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    1.1141   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008    1.8096    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6344    2.1795    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7631    1.8386    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0354    2.1879    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1403    1.8429   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    1.1444   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027    0.7979   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558    1.1438   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    0.7931   -1.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    5.6600    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    4.6847   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    5.1359    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    2.7102    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620    4.2541    2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368    4.3092    3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    3.9581   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102    2.7678    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3205    4.5344    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.7198    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    0.8699   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256    0.5574   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073   -1.0253   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649    0.3708   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4854   -0.4215   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920   -1.3945   -2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5257   -2.1883   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9396   -2.8017   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9390   -4.0156   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159   -4.1542   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323   -3.4621    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661   -2.8794   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547   -1.5632    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -0.6036    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -1.9334    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -1.6468   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -0.0099   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -1.6622    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -1.7341    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -3.2662   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -2.9806   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -3.8672   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -5.6068    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -6.8282    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -6.2961    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -4.5135    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -0.4620   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    0.0796   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    2.4723   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    1.6984   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650    3.0122    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    1.8141    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    1.5666    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    2.0725    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7543    2.7263    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7346    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    2.1078    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7955    0.8526   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5927    0.2511   -2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 17  8  1  0
 31 26  1  0
 52 43  1  0
 15 10  1  0
 51 46  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 27 84  1  0
 28 85  1  0
 29 86  1  0
 30 87  1  0
 31 88  1  0
 32 89  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 40 95  1  0
 44 96  1  0
 45 97  1  0
 47 98  1  0
 48 99  1  0
 49100  1  0
 50101  1  0
M  CHG  2  21   1  23  -1
M  END


  Mrv1652309112120292D          

 52 56  0  0  0  0            999 V2000
    7.5719    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700    1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682    0.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669    0.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5627   -1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3553   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9590   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1755   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -1.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940    0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811    0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -1.7886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142   -2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013   -2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -3.9623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -3.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -2.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884   -2.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3982   -2.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792   -3.2758    0.0000 O   0  5  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
  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 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
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 39 48  1  0  0  0  0
 19 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  CHG  2  50   1  52  -1
M  END
> <DATABASE_ID>
HMDB0257486

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+]([O-])=O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H49N7O7/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(52-45(50)51)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)

> <INCHI_KEY>
SPHXNRBWPVEVAS-UHFFFAOYSA-N

> <FORMULA>
C38H49N7O7

> <MOLECULAR_WEIGHT>
715.852

> <EXACT_MASS>
715.369346946

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
76.6104113370163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-(nitrooxy)-1-phenylbutan-2-yl}-2-[(quinolin-2-yl)formamido]butanediamide

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.8539214273333346

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.76426442742413

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.399494768730204

> <JCHEM_PKA_STRONGEST_BASIC>
8.21482466986531

> <JCHEM_POLAR_SURFACE_AREA>
198.88999999999996

> <JCHEM_REFRACTIVITY>
192.36299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[3-(tert-butylcarbamoyl)-octahydro-1H-isoquinolin-2-yl]-3-(nitrooxy)-1-phenylbutan-2-yl}-2-(quinolin-2-ylformamido)succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257486
     RDKit          3D
Saquinavir-NO
101105  0  0  0  0  0  0  0  0999 V2000
   -3.8184    4.8189    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492    3.6103    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108    3.7330    2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461    3.6991    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    2.3668    0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    1.9310   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521    2.7230   -1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    0.6344   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -0.1044   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -0.5083   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -1.1298   -1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1383   -2.3748   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646   -3.4269   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337   -2.8641   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682   -1.4413   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -1.0004    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -0.0817   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -0.6980   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -1.0080    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    0.1973    1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    0.4003    2.7135 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0563    1.4670    3.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -0.5859    3.6229 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6452   -1.6153    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -2.9823   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -4.0318    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -4.3455    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -5.3606    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -6.0532    2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -5.7399    2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -4.7440    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889   -0.7457   -0.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.2330   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948   -0.5701    0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    0.6546   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    1.8976   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    2.7973   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    2.5357    0.8526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    3.8902   -0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    1.0384   -0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    0.7238   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939    0.0704   -2.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    1.1141   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008    1.8096    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6344    2.1795    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7631    1.8386    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0354    2.1879    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1403    1.8429   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    1.1444   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027    0.7979   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558    1.1438   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    0.7931   -1.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    5.6600    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    4.6847   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    5.1359    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    2.7102    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620    4.2541    2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368    4.3092    3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    3.9581   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102    2.7678    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3205    4.5344    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.7198    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    0.8699   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256    0.5574   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073   -1.0253   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649    0.3708   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4854   -0.4215   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920   -1.3945   -2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5257   -2.1883   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9396   -2.8017   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9390   -4.0156   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159   -4.1542   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323   -3.4621    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661   -2.8794   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547   -1.5632    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -0.6036    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -1.9334    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -1.6468   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -0.0099   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -1.6622    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -1.7341    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -3.2662   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -2.9806   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -3.8672   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -5.6068    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -6.8282    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -6.2961    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -4.5135    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -0.4620   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    0.0796   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    2.4723   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    1.6984   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650    3.0122    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    1.8141    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    1.5666    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    2.0725    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7543    2.7263    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7346    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    2.1078    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7955    0.8526   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5927    0.2511   -2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 17  8  1  0
 31 26  1  0
 52 43  1  0
 15 10  1  0
 51 46  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 27 84  1  0
 28 85  1  0
 29 86  1  0
 30 87  1  0
 31 88  1  0
 32 89  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 40 95  1  0
 44 96  1  0
 45 97  1  0
 47 98  1  0
 48 99  1  0
 49100  1  0
 50101  1  0
M  CHG  2  21   1  23  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      14.134   4.563   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.504   3.068   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.009   2.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.999   3.438   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      14.874   1.573   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      13.764   0.505   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.818   1.721   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.134  -0.989   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.614  -1.417   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.984  -2.912   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.463  -3.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.833  -4.834   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.723  -5.901   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.244  -5.474   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.874  -3.979   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.394  -3.552   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      13.024  -2.057   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      11.545  -1.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.435  -2.698   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.956  -2.271   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.586  -0.776   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.695   0.292   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.325   1.787   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.435   2.855   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.915   2.427   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.285   0.933   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.175  -0.135   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       7.846  -3.339   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.366  -2.912   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.996  -1.417   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.257  -3.979   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.627  -5.474   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.106  -5.901   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.216  -4.834   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       7.476  -7.396   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       3.777  -3.552   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.037  -6.115   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.188  -4.193   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       0.078  -5.261   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -1.401  -4.834   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.511  -5.901   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.991  -5.474   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.361  -3.979   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.251  -2.912   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.771  -3.339   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.662  -2.271   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.818  -2.698   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.805  -4.193   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      12.285  -4.620   0.000  0.00  0.00           N+1
HETATM   51  O   UNK     0      13.810  -4.408   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.655  -6.115   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    8   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   49                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   20   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   39                                                       
CONECT   49   19   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

COMPND    HMDB0257486
HETATM    1  C1  UNL     1      -3.818   4.819   0.405  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.449   3.610   1.039  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.311   3.733   2.535  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.946   3.699   0.721  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.893   2.367   0.597  1.00  0.00           N  
HETATM    6  C5  UNL     1      -3.906   1.931  -0.757  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.452   2.723  -1.587  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.322   0.634  -1.188  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.377  -0.104  -1.965  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.459  -0.508  -1.015  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.641  -1.130  -1.726  1.00  0.00           C  
HETATM   12  C10 UNL     1      -7.138  -2.375  -1.071  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.065  -3.427  -0.984  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.734  -2.864  -0.578  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.868  -1.441  -0.016  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.599  -1.000   0.582  1.00  0.00           C  
HETATM   17  N2  UNL     1      -2.786  -0.082  -0.089  1.00  0.00           N  
HETATM   18  C15 UNL     1      -1.511  -0.698  -0.479  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.640  -1.008   0.692  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.323   0.197   1.407  1.00  0.00           O  
HETATM   21  N3  UNL     1      -0.576   0.400   2.714  1.00  0.00           N1+
HETATM   22  O3  UNL     1      -1.056   1.467   3.130  1.00  0.00           O  
HETATM   23  O4  UNL     1      -0.304  -0.586   3.623  1.00  0.00           O1-
HETATM   24  C17 UNL     1       0.645  -1.615   0.285  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.578  -2.982  -0.328  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.014  -4.032   0.501  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.317  -4.345   0.454  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.851  -5.361   1.269  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.042  -6.053   2.124  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.302  -5.740   2.173  1.00  0.00           C  
HETATM   31  C24 UNL     1       0.805  -4.744   1.369  1.00  0.00           C  
HETATM   32  N4  UNL     1       1.389  -0.746  -0.574  1.00  0.00           N  
HETATM   33  C25 UNL     1       2.683  -0.233  -0.267  1.00  0.00           C  
HETATM   34  O5  UNL     1       3.195  -0.570   0.829  1.00  0.00           O  
HETATM   35  C26 UNL     1       3.414   0.655  -1.177  1.00  0.00           C  
HETATM   36  C27 UNL     1       2.693   1.898  -1.583  1.00  0.00           C  
HETATM   37  C28 UNL     1       2.311   2.797  -0.504  1.00  0.00           C  
HETATM   38  N5  UNL     1       2.544   2.536   0.853  1.00  0.00           N  
HETATM   39  O6  UNL     1       1.730   3.890  -0.786  1.00  0.00           O  
HETATM   40  N6  UNL     1       4.720   1.038  -0.652  1.00  0.00           N  
HETATM   41  C29 UNL     1       5.921   0.724  -1.289  1.00  0.00           C  
HETATM   42  O7  UNL     1       5.894   0.070  -2.381  1.00  0.00           O  
HETATM   43  C30 UNL     1       7.218   1.114  -0.756  1.00  0.00           C  
HETATM   44  C31 UNL     1       7.401   1.810   0.419  1.00  0.00           C  
HETATM   45  C32 UNL     1       8.634   2.180   0.915  1.00  0.00           C  
HETATM   46  C33 UNL     1       9.763   1.839   0.201  1.00  0.00           C  
HETATM   47  C34 UNL     1      11.035   2.188   0.653  1.00  0.00           C  
HETATM   48  C35 UNL     1      12.140   1.843  -0.071  1.00  0.00           C  
HETATM   49  C36 UNL     1      11.947   1.144  -1.250  1.00  0.00           C  
HETATM   50  C37 UNL     1      10.703   0.798  -1.700  1.00  0.00           C  
HETATM   51  C38 UNL     1       9.556   1.144  -0.971  1.00  0.00           C  
HETATM   52  N7  UNL     1       8.350   0.793  -1.436  1.00  0.00           N  
HETATM   53  H1  UNL     1      -4.536   5.660   0.493  1.00  0.00           H  
HETATM   54  H2  UNL     1      -3.583   4.685  -0.664  1.00  0.00           H  
HETATM   55  H3  UNL     1      -2.923   5.136   0.994  1.00  0.00           H  
HETATM   56  H4  UNL     1      -4.226   2.710   3.000  1.00  0.00           H  
HETATM   57  H5  UNL     1      -3.362   4.254   2.746  1.00  0.00           H  
HETATM   58  H6  UNL     1      -5.137   4.309   3.004  1.00  0.00           H  
HETATM   59  H7  UNL     1      -6.145   3.958  -0.317  1.00  0.00           H  
HETATM   60  H8  UNL     1      -6.410   2.768   1.060  1.00  0.00           H  
HETATM   61  H9  UNL     1      -6.320   4.534   1.369  1.00  0.00           H  
HETATM   62  H10 UNL     1      -3.439   1.720   1.291  1.00  0.00           H  
HETATM   63  H11 UNL     1      -2.506   0.870  -1.902  1.00  0.00           H  
HETATM   64  H12 UNL     1      -4.726   0.557  -2.777  1.00  0.00           H  
HETATM   65  H13 UNL     1      -3.907  -1.025  -2.374  1.00  0.00           H  
HETATM   66  H14 UNL     1      -5.865   0.371  -0.455  1.00  0.00           H  
HETATM   67  H15 UNL     1      -7.485  -0.421  -1.848  1.00  0.00           H  
HETATM   68  H16 UNL     1      -6.292  -1.395  -2.745  1.00  0.00           H  
HETATM   69  H17 UNL     1      -7.526  -2.188  -0.070  1.00  0.00           H  
HETATM   70  H18 UNL     1      -7.940  -2.802  -1.733  1.00  0.00           H  
HETATM   71  H19 UNL     1      -5.939  -4.016  -1.903  1.00  0.00           H  
HETATM   72  H20 UNL     1      -6.416  -4.154  -0.196  1.00  0.00           H  
HETATM   73  H21 UNL     1      -4.332  -3.462   0.292  1.00  0.00           H  
HETATM   74  H22 UNL     1      -3.966  -2.879  -1.352  1.00  0.00           H  
HETATM   75  H23 UNL     1      -5.655  -1.563   0.791  1.00  0.00           H  
HETATM   76  H24 UNL     1      -3.810  -0.604   1.621  1.00  0.00           H  
HETATM   77  H25 UNL     1      -3.000  -1.933   0.809  1.00  0.00           H  
HETATM   78  H26 UNL     1      -1.778  -1.647  -0.981  1.00  0.00           H  
HETATM   79  H27 UNL     1      -0.952  -0.010  -1.150  1.00  0.00           H  
HETATM   80  H28 UNL     1      -1.106  -1.662   1.451  1.00  0.00           H  
HETATM   81  H29 UNL     1       1.278  -1.734   1.209  1.00  0.00           H  
HETATM   82  H30 UNL     1       1.648  -3.266  -0.555  1.00  0.00           H  
HETATM   83  H31 UNL     1       0.086  -2.981  -1.327  1.00  0.00           H  
HETATM   84  H32 UNL     1      -2.020  -3.867  -0.180  1.00  0.00           H  
HETATM   85  H33 UNL     1      -2.917  -5.607   1.227  1.00  0.00           H  
HETATM   86  H34 UNL     1      -1.436  -6.828   2.749  1.00  0.00           H  
HETATM   87  H35 UNL     1       0.939  -6.296   2.857  1.00  0.00           H  
HETATM   88  H36 UNL     1       1.849  -4.513   1.420  1.00  0.00           H  
HETATM   89  H37 UNL     1       0.975  -0.462  -1.487  1.00  0.00           H  
HETATM   90  H38 UNL     1       3.595   0.080  -2.138  1.00  0.00           H  
HETATM   91  H39 UNL     1       3.418   2.472  -2.235  1.00  0.00           H  
HETATM   92  H40 UNL     1       1.831   1.698  -2.260  1.00  0.00           H  
HETATM   93  H41 UNL     1       3.265   3.012   1.454  1.00  0.00           H  
HETATM   94  H42 UNL     1       1.971   1.814   1.348  1.00  0.00           H  
HETATM   95  H43 UNL     1       4.713   1.567   0.237  1.00  0.00           H  
HETATM   96  H44 UNL     1       6.491   2.073   0.974  1.00  0.00           H  
HETATM   97  H45 UNL     1       8.754   2.726   1.841  1.00  0.00           H  
HETATM   98  H46 UNL     1      11.130   2.735   1.585  1.00  0.00           H  
HETATM   99  H47 UNL     1      13.127   2.108   0.271  1.00  0.00           H  
HETATM  100  H48 UNL     1      12.796   0.853  -1.850  1.00  0.00           H  
HETATM  101  H49 UNL     1      10.593   0.251  -2.627  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3    4    5
CONECT    3   56   57   58
CONECT    4   59   60   61
CONECT    5    6   62
CONECT    6    7    7    8
CONECT    8    9   17   63
CONECT    9   10   64   65
CONECT   10   11   15   66
CONECT   11   12   67   68
CONECT   12   13   69   70
CONECT   13   14   71   72
CONECT   14   15   73   74
CONECT   15   16   75
CONECT   16   17   76   77
CONECT   17   18
CONECT   18   19   78   79
CONECT   19   20   24   80
CONECT   20   21
CONECT   21   22   22   23
CONECT   24   25   32   81
CONECT   25   26   82   83
CONECT   26   27   27   31
CONECT   27   28   84
CONECT   28   29   29   85
CONECT   29   30   86
CONECT   30   31   31   87
CONECT   31   88
CONECT   32   33   89
CONECT   33   34   34   35
CONECT   35   36   40   90
CONECT   36   37   91   92
CONECT   37   38   39   39
CONECT   38   93   94
CONECT   40   41   95
CONECT   41   42   42   43
CONECT   43   44   44   52
CONECT   44   45   96
CONECT   45   46   46   97
CONECT   46   47   51
CONECT   47   48   48   98
CONECT   48   49   99
CONECT   49   50   50  100
CONECT   50   51  101
CONECT   51   52   52
END

HMDB0257486
     RDKit          3D
Saquinavir-NO
101105  0  0  0  0  0  0  0  0999 V2000
   -3.8184    4.8189    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492    3.6103    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108    3.7330    2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461    3.6991    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    2.3668    0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    1.9310   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521    2.7230   -1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    0.6344   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -0.1044   -1.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -0.5083   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -1.1298   -1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1383   -2.3748   -1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0646   -3.4269   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337   -2.8641   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682   -1.4413   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -1.0004    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -0.0817   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -0.6980   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -1.0080    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    0.1973    1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    0.4003    2.7135 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0563    1.4670    3.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -0.5859    3.6229 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.6452   -1.6153    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -2.9823   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -4.0318    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -4.3455    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -5.3606    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -6.0532    2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -5.7399    2.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -4.7440    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889   -0.7457   -0.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.2330   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948   -0.5701    0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140    0.6546   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    1.8976   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    2.7973   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    2.5357    0.8526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296    3.8902   -0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    1.0384   -0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    0.7238   -1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939    0.0704   -2.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    1.1141   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008    1.8096    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6344    2.1795    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7631    1.8386    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0354    2.1879    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1403    1.8429   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    1.1444   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027    0.7979   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558    1.1438   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    0.7931   -1.4365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    5.6600    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    4.6847   -0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    5.1359    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    2.7102    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620    4.2541    2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368    4.3092    3.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454    3.9581   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102    2.7678    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3205    4.5344    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.7198    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    0.8699   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256    0.5574   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073   -1.0253   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649    0.3708   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4854   -0.4215   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920   -1.3945   -2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5257   -2.1883   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9396   -2.8017   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9390   -4.0156   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4159   -4.1542   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323   -3.4621    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661   -2.8794   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6547   -1.5632    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -0.6036    1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0001   -1.9334    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -1.6468   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -0.0099   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -1.6622    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -1.7341    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -3.2662   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -2.9806   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -3.8672   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -5.6068    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -6.8282    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -6.2961    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -4.5135    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -0.4620   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    0.0796   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    2.4723   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    1.6984   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650    3.0122    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    1.8141    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    1.5666    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    2.0725    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7543    2.7263    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7346    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    2.1078    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7955    0.8526   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5927    0.2511   -2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  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  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 17  8  1  0
 31 26  1  0
 52 43  1  0
 15 10  1  0
 51 46  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  3 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 18 78  1  0
 18 79  1  0
 19 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 27 84  1  0
 28 85  1  0
 29 86  1  0
 30 87  1  0
 31 88  1  0
 32 89  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 40 95  1  0
 44 96  1  0
 45 97  1  0
 47 98  1  0
 48 99  1  0
 49100  1  0
 50101  1  0
M  CHG  2  21   1  23  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{4-[3-(tert-butyl-C-hydroxycarbonimidoyl)-decahydroisoquinolin-2-yl]-3-(nitrooxy)-1-phenylbutan-2-yl}-2-[(quinolin-2-yl)formamido]butanediimidate	HMDB
Saq-no	MeSH

Chemical Formula

C₃₈H₄₉N₇O₇

Average Molecular Weight

715.852

Monoisotopic Molecular Weight

715.369346946

IUPAC Name

N-{4-[3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-(nitrooxy)-1-phenylbutan-2-yl}-2-[(quinolin-2-yl)formamido]butanediamide

Traditional Name

N-{4-[3-(tert-butylcarbamoyl)-octahydro-1H-isoquinolin-2-yl]-3-(nitrooxy)-1-phenylbutan-2-yl}-2-(quinolin-2-ylformamido)succinamide

CAS Registry Number

Not Available

SMILES

CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+]([O-])=O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C38H49N7O7/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(52-45(50)51)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)

InChI Key

SPHXNRBWPVEVAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxamides

Direct Parent

Quinoline carboxamides

Alternative Parents

Substituents

Quinoline-2-carboxamide
Phenylbutylamine
Amphetamine or derivatives
2-piperidinecarboxamide
Piperidinecarboxamide
Pyridine carboxylic acid or derivatives
2-heteroaryl carboxamide
Aralkylamine
Monocyclic benzene moiety
Piperidine
Pyridine
Benzenoid
Organic nitrate
Heteroaromatic compound
Alkyl nitrate
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Organic nitro compound
Amino acid or derivatives
Carboxamide group
Organic nitric acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic salt
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organic cation
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.98	ALOGPS
logP	3.85	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.4	ChemAxon
pKa (Strongest Basic)	8.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	198.89 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	192.36 m³·mol⁻¹	ChemAxon
Polarizability	76.61 Å³	ChemAxon
Number of Rings	5	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]+	244.226	30932474
DeepCCS	[M-H]-	242.401	30932474
DeepCCS	[M-2H]-	275.848	30932474
DeepCCS	[M+Na]+	249.832	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.21 minutes	32390414
Predicted by Siyang on May 30, 2022	17.1736 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2065.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	147.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	202.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	122.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	316.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	477.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	628.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	792.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	433.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1772.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	320.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	304.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	255.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	45.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Saquinavir-NO	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+]([O-])=O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1	5491.3	Standard polar	33892256
Saquinavir-NO	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+]([O-])=O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1	4316.2	Standard non polar	33892256
Saquinavir-NO	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+]([O-])=O)C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1	5747.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Saquinavir-NO,1TMS,isomer #1	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1	5550.8	Semi standard non polar	33892256
Saquinavir-NO,1TMS,isomer #1	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1	5156.8	Standard non polar	33892256
Saquinavir-NO,1TMS,isomer #1	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1	7966.5	Standard polar	33892256
Saquinavir-NO,1TMS,isomer #2	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	5475.6	Semi standard non polar	33892256
Saquinavir-NO,1TMS,isomer #2	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	5122.1	Standard non polar	33892256
Saquinavir-NO,1TMS,isomer #2	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	8273.6	Standard polar	33892256
Saquinavir-NO,1TMS,isomer #3	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	5445.2	Semi standard non polar	33892256
Saquinavir-NO,1TMS,isomer #3	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	5059.2	Standard non polar	33892256
Saquinavir-NO,1TMS,isomer #3	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	8270.1	Standard polar	33892256
Saquinavir-NO,1TMS,isomer #4	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	5475.9	Semi standard non polar	33892256
Saquinavir-NO,1TMS,isomer #4	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	5079.6	Standard non polar	33892256
Saquinavir-NO,1TMS,isomer #4	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	8146.7	Standard polar	33892256
Saquinavir-NO,2TMS,isomer #1	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	5440.3	Semi standard non polar	33892256
Saquinavir-NO,2TMS,isomer #1	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	5218.8	Standard non polar	33892256
Saquinavir-NO,2TMS,isomer #1	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	7681.1	Standard polar	33892256
Saquinavir-NO,2TMS,isomer #2	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	5417.0	Semi standard non polar	33892256
Saquinavir-NO,2TMS,isomer #2	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	5145.6	Standard non polar	33892256
Saquinavir-NO,2TMS,isomer #2	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(=O)N[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	7683.8	Standard polar	33892256
Saquinavir-NO,2TMS,isomer #3	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1	5503.1	Semi standard non polar	33892256
Saquinavir-NO,2TMS,isomer #3	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1	5208.4	Standard non polar	33892256
Saquinavir-NO,2TMS,isomer #3	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1	7724.6	Standard polar	33892256
Saquinavir-NO,2TMS,isomer #4	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	5453.1	Semi standard non polar	33892256
Saquinavir-NO,2TMS,isomer #4	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	5170.4	Standard non polar	33892256
Saquinavir-NO,2TMS,isomer #4	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C	7573.6	Standard polar	33892256
Saquinavir-NO,2TMS,isomer #5	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C	5400.3	Semi standard non polar	33892256
Saquinavir-NO,2TMS,isomer #5	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C	5133.4	Standard non polar	33892256
Saquinavir-NO,2TMS,isomer #5	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C	7999.7	Standard polar	33892256
Saquinavir-NO,2TMS,isomer #6	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C	5415.8	Semi standard non polar	33892256
Saquinavir-NO,2TMS,isomer #6	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C	5143.4	Standard non polar	33892256
Saquinavir-NO,2TMS,isomer #6	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C	7873.9	Standard polar	33892256
Saquinavir-NO,2TMS,isomer #7	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C	5364.7	Semi standard non polar	33892256
Saquinavir-NO,2TMS,isomer #7	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C	5059.1	Standard non polar	33892256
Saquinavir-NO,2TMS,isomer #7	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C)[Si](C)(C)C	7870.4	Standard polar	33892256
Saquinavir-NO,1TBDMS,isomer #1	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1	5728.0	Semi standard non polar	33892256
Saquinavir-NO,1TBDMS,isomer #1	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1	5309.3	Standard non polar	33892256
Saquinavir-NO,1TBDMS,isomer #1	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(=O)N[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=C2C=CC=CC2=N1	7911.1	Standard polar	33892256
Saquinavir-NO,1TBDMS,isomer #2	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C	5688.2	Semi standard non polar	33892256
Saquinavir-NO,1TBDMS,isomer #2	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C	5289.8	Standard non polar	33892256
Saquinavir-NO,1TBDMS,isomer #2	CC(C)(C)N(C(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C	8200.8	Standard polar	33892256
Saquinavir-NO,1TBDMS,isomer #3	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C	5665.8	Semi standard non polar	33892256
Saquinavir-NO,1TBDMS,isomer #3	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C	5229.2	Standard non polar	33892256
Saquinavir-NO,1TBDMS,isomer #3	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)N(C(=O)C(CC(N)=O)NC(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C	8204.8	Standard polar	33892256
Saquinavir-NO,1TBDMS,isomer #4	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C	5698.1	Semi standard non polar	33892256
Saquinavir-NO,1TBDMS,isomer #4	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C	5238.2	Standard non polar	33892256
Saquinavir-NO,1TBDMS,isomer #4	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O[N+](=O)[O-])C(CC1=CC=CC=C1)NC(=O)C(CC(N)=O)N(C(=O)C1=CC=C2C=CC=CC2=N1)[Si](C)(C)C(C)(C)C	8093.7	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

OX1001

METLIN ID

Not Available

PubChem Compound

75081781

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 Saquinavir-NO (HMDB0257486)

MOL for HMDB0257486 (Saquinavir-NO)

3D MOL for HMDB0257486 (Saquinavir-NO)

3D SDF for HMDB0257486 (Saquinavir-NO)

3D-SDF for HMDB0257486 (Saquinavir-NO)

PDB for HMDB0257486 (Saquinavir-NO)

3D PDB for HMDB0257486 (Saquinavir-NO)

SMILES for HMDB0257486 (Saquinavir-NO)

INCHI for HMDB0257486 (Saquinavir-NO)

Structure for HMDB0257486 (Saquinavir-NO)

3D Structure for HMDB0257486 (Saquinavir-NO)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized