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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:19:06 UTC

Update Date

2021-09-26 23:01:42 UTC

HMDB ID

HMDB0250314

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Clazosentan

Description

Clazosentan, also known as VML 588 or AXV 034, belongs to the class of organic compounds known as pyridinylpyrimidines. Pyridinylpyrimidines are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond. Based on a literature review a significant number of articles have been published on Clazosentan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clazosentan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clazosentan 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

  Mrv1652306131722022D          

 41 45  0  0  0  0            999 V2000
   -6.1025    6.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150    5.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    4.9566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400    5.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    3.5277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1650    2.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    3.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    0.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -2.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -2.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8959    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6104    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6104    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8959    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8959    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 14 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
 13 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0250314
     RDKit          3D
Clazosentan
 64 68  0  0  0  0  0  0  0  0999 V2000
    1.6226    1.2249    2.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    0.4998    1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -0.8500    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.5216    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -2.8760    2.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -3.5479    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -2.8824   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -1.5223   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -0.8665   -1.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.0765   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.2431   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164    1.9248   -2.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.4705   -2.2781 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2747    0.4264   -3.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    2.6726   -2.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    0.9724   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -0.2648   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.6957    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087    0.1405    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164   -0.2942    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051    1.3889    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    1.7587    0.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    1.9182   -1.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    1.3309   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    2.0634   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    3.4084   -1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448    4.0936   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505    3.4147   -1.3300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6580    2.0834   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8970    1.3969   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1074    1.9289   -0.6692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9721    0.9915   -0.3465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2944   -0.1276   -0.1962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0134    0.0968   -0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    1.4160   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.0003   -1.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -0.7343   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -2.0750   -0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -2.7337   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -2.1846    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185   -2.9058    0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.9764    2.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    2.3167    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    1.0257    2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.9985    3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -3.4193    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -4.6172    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -3.4015   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    2.9768   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945   -0.9427   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   -1.6830    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -0.9513    3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -0.8445    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202    0.5673    3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    2.0598    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950    3.9176   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    5.1403   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2213   -0.6145   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871    0.3559   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -2.6305   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -3.8376   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -1.1356    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -2.3189    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -3.6479    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 35  2  0
 24 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  8  3  1  0
 37 10  2  0
 22 16  1  0
 35 25  1  0
 34 30  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
 12 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 26 56  1  0
 27 57  1  0
 34 58  1  0
 35 59  1  0
 39 60  1  0
 39 61  1  0
 40 62  1  0
 40 63  1  0
 41 64  1  0
M  END

  Mrv1652306131722022D          

 41 45  0  0  0  0            999 V2000
   -6.1025    6.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150    5.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    4.9566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400    5.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    3.5277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1650    2.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    3.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    0.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -2.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -2.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1814   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814   -1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669    2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8959    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6104    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6104    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8959    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8959    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1814    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 14 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
 13 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250314

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C)C=N2)N=C(N=C1OCCO)C1=CC=NC(=C1)C1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)

> <INCHI_KEY>
LFWCJABOXHSRGC-UHFFFAOYSA-N

> <FORMULA>
C25H23N9O6S

> <MOLECULAR_WEIGHT>
577.58

> <EXACT_MASS>
577.149200671

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
56.119737092260415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1H-1,2,3,4-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.8316685823104333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.215217066259457

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5315417212703126

> <JCHEM_PKA_STRONGEST_BASIC>
2.11113355105823

> <JCHEM_POLAR_SURFACE_AREA>
200.10999999999996

> <JCHEM_REFRACTIVITY>
169.08319999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clazosentan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250314
     RDKit          3D
Clazosentan
 64 68  0  0  0  0  0  0  0  0999 V2000
    1.6226    1.2249    2.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    0.4998    1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -0.8500    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.5216    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -2.8760    2.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -3.5479    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -2.8824   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -1.5223   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -0.8665   -1.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.0765   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.2431   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164    1.9248   -2.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.4705   -2.2781 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2747    0.4264   -3.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    2.6726   -2.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    0.9724   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -0.2648   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.6957    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087    0.1405    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164   -0.2942    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051    1.3889    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    1.7587    0.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    1.9182   -1.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    1.3309   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    2.0634   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    3.4084   -1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448    4.0936   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505    3.4147   -1.3300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6580    2.0834   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8970    1.3969   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1074    1.9289   -0.6692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9721    0.9915   -0.3465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2944   -0.1276   -0.1962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0134    0.0968   -0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    1.4160   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.0003   -1.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -0.7343   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -2.0750   -0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -2.7337   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -2.1846    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185   -2.9058    0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.9764    2.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    2.3167    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    1.0257    2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.9985    3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -3.4193    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -4.6172    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -3.4015   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    2.9768   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945   -0.9427   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   -1.6830    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -0.9513    3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -0.8445    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202    0.5673    3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    2.0598    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950    3.9176   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    5.1403   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2213   -0.6145   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871    0.3559   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -2.6305   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -3.8376   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -1.1356    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -2.3189    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -3.6479    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 35  2  0
 24 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  8  3  1  0
 37 10  2  0
 22 16  1  0
 35 25  1  0
 34 30  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
 12 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 26 56  1  0
 27 57  1  0
 34 58  1  0
 35 59  1  0
 39 60  1  0
 39 61  1  0
 40 62  1  0
 40 63  1  0
 41 64  1  0
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0     -11.391  11.920   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.161  10.586   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.391   9.252   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.161   7.919   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.701   7.919   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -14.471   9.252   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0     -13.701  10.586   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0     -14.471   6.585   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0     -15.241   5.251   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0     -15.805   7.355   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0     -13.138   5.815   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0     -13.138   4.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.471   3.505   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.471   1.965   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0     -13.138   1.195   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0     -11.804   1.965   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0     -11.804   3.505   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -10.470   1.195   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.137   1.965   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.803   1.195   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -7.803  -0.345   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -9.137  -1.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.470  -0.345   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.137  -2.655   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -7.891  -3.560   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -8.367  -5.025   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -9.907  -5.025   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0     -10.382  -3.560   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0     -15.805   1.195   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -15.805  -0.345   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.139  -1.115   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -17.139  -2.655   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -15.805   4.275   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -17.139   3.505   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.139   1.965   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.472   1.195   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -19.806   1.965   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -19.806   3.505   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -18.472   4.275   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -18.472   5.815   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -17.139   6.585   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   33                                                  
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
CONECT   29   14   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   13   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0250314
HETATM    1  C1  UNL     1       1.623   1.225   2.338  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.556   0.500   1.122  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.777  -0.850   1.070  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.079  -1.522   2.266  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.303  -2.876   2.266  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.222  -3.548   1.063  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.924  -2.882  -0.118  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.700  -1.522  -0.119  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.395  -0.867  -1.337  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.250  -0.076  -1.377  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.357   1.243  -1.684  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.516   1.925  -2.102  1.00  0.00           N  
HETATM   13  S1  UNL     1       3.113   1.471  -2.278  1.00  0.00           S  
HETATM   14  O3  UNL     1       3.275   0.426  -3.399  1.00  0.00           O  
HETATM   15  O4  UNL     1       3.897   2.673  -2.843  1.00  0.00           O  
HETATM   16  C10 UNL     1       4.004   0.972  -0.884  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.607  -0.265  -0.880  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.357  -0.696   0.170  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.509   0.140   1.256  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.316  -0.294   2.415  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.905   1.389   1.263  1.00  0.00           C  
HETATM   22  N2  UNL     1       4.177   1.759   0.197  1.00  0.00           N  
HETATM   23  N3  UNL     1      -0.852   1.918  -1.664  1.00  0.00           N  
HETATM   24  C16 UNL     1      -2.017   1.331  -1.376  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.277   2.063  -1.362  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.338   3.408  -1.646  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.545   4.094  -1.629  1.00  0.00           C  
HETATM   28  N4  UNL     1      -5.651   3.415  -1.330  1.00  0.00           N  
HETATM   29  C20 UNL     1      -5.658   2.083  -1.039  1.00  0.00           C  
HETATM   30  C21 UNL     1      -6.897   1.397  -0.720  1.00  0.00           C  
HETATM   31  N5  UNL     1      -8.107   1.929  -0.669  1.00  0.00           N  
HETATM   32  N6  UNL     1      -8.972   0.992  -0.346  1.00  0.00           N  
HETATM   33  N7  UNL     1      -8.294  -0.128  -0.196  1.00  0.00           N  
HETATM   34  N8  UNL     1      -7.013   0.097  -0.421  1.00  0.00           N  
HETATM   35  C22 UNL     1      -4.450   1.416  -1.060  1.00  0.00           C  
HETATM   36  N9  UNL     1      -2.048  -0.000  -1.082  1.00  0.00           N  
HETATM   37  C23 UNL     1      -0.931  -0.734  -1.074  1.00  0.00           C  
HETATM   38  O5  UNL     1      -0.929  -2.075  -0.784  1.00  0.00           O  
HETATM   39  C24 UNL     1      -2.128  -2.734  -0.475  1.00  0.00           C  
HETATM   40  C25 UNL     1      -2.825  -2.185   0.751  1.00  0.00           C  
HETATM   41  O6  UNL     1      -4.018  -2.906   0.989  1.00  0.00           O  
HETATM   42  H1  UNL     1       2.550   0.976   2.903  1.00  0.00           H  
HETATM   43  H2  UNL     1       1.663   2.317   2.158  1.00  0.00           H  
HETATM   44  H3  UNL     1       0.738   1.026   2.977  1.00  0.00           H  
HETATM   45  H4  UNL     1       2.143  -0.999   3.210  1.00  0.00           H  
HETATM   46  H5  UNL     1       2.537  -3.419   3.174  1.00  0.00           H  
HETATM   47  H6  UNL     1       2.399  -4.617   1.070  1.00  0.00           H  
HETATM   48  H7  UNL     1       1.859  -3.402  -1.063  1.00  0.00           H  
HETATM   49  H8  UNL     1       1.273   2.977  -2.354  1.00  0.00           H  
HETATM   50  H9  UNL     1       4.495  -0.943  -1.740  1.00  0.00           H  
HETATM   51  H10 UNL     1       5.832  -1.683   0.160  1.00  0.00           H  
HETATM   52  H11 UNL     1       5.695  -0.951   3.040  1.00  0.00           H  
HETATM   53  H12 UNL     1       7.207  -0.844   2.065  1.00  0.00           H  
HETATM   54  H13 UNL     1       6.620   0.567   3.049  1.00  0.00           H  
HETATM   55  H14 UNL     1       5.007   2.060   2.094  1.00  0.00           H  
HETATM   56  H15 UNL     1      -2.395   3.918  -1.886  1.00  0.00           H  
HETATM   57  H16 UNL     1      -4.545   5.140  -1.857  1.00  0.00           H  
HETATM   58  H17 UNL     1      -6.221  -0.614  -0.375  1.00  0.00           H  
HETATM   59  H18 UNL     1      -4.487   0.356  -0.824  1.00  0.00           H  
HETATM   60  H19 UNL     1      -2.886  -2.630  -1.308  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.987  -3.838  -0.389  1.00  0.00           H  
HETATM   62  H21 UNL     1      -3.154  -1.136   0.644  1.00  0.00           H  
HETATM   63  H22 UNL     1      -2.182  -2.319   1.632  1.00  0.00           H  
HETATM   64  H23 UNL     1      -4.071  -3.648   0.353  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   45
CONECT    5    6    6   46
CONECT    6    7   47
CONECT    7    8    8   48
CONECT    8    9
CONECT    9   10
CONECT   10   11   37   37
CONECT   11   12   23   23
CONECT   12   13   49
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   17   17   22
CONECT   17   18   50
CONECT   18   19   19   51
CONECT   19   20   21
CONECT   20   52   53   54
CONECT   21   22   22   55
CONECT   23   24
CONECT   24   25   36   36
CONECT   25   26   26   35
CONECT   26   27   56
CONECT   27   28   28   57
CONECT   28   29
CONECT   29   30   35   35
CONECT   30   31   31   34
CONECT   31   32
CONECT   32   33   33
CONECT   33   34
CONECT   34   58
CONECT   35   59
CONECT   36   37
CONECT   37   38
CONECT   38   39
CONECT   39   40   60   61
CONECT   40   41   62   63
CONECT   41   64
END

HMDB0250314
     RDKit          3D
Clazosentan
 64 68  0  0  0  0  0  0  0  0999 V2000
    1.6226    1.2249    2.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    0.4998    1.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -0.8500    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.5216    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -2.8760    2.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -3.5479    1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -2.8824   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -1.5223   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -0.8665   -1.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.0765   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.2431   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164    1.9248   -2.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126    1.4705   -2.2781 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2747    0.4264   -3.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    2.6726   -2.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0036    0.9724   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -0.2648   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.6957    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087    0.1405    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164   -0.2942    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051    1.3889    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    1.7587    0.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    1.9182   -1.6642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    1.3309   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    2.0634   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    3.4084   -1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448    4.0936   -1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505    3.4147   -1.3300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6580    2.0834   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8970    1.3969   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1074    1.9289   -0.6692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9721    0.9915   -0.3465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2944   -0.1276   -0.1962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0134    0.0968   -0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4499    1.4160   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.0003   -1.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -0.7343   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -2.0750   -0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -2.7337   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -2.1846    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185   -2.9058    0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.9764    2.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    2.3167    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    1.0257    2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.9985    3.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -3.4193    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -4.6172    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -3.4015   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    2.9768   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945   -0.9427   -1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8317   -1.6830    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -0.9513    3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -0.8445    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202    0.5673    3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    2.0598    2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950    3.9176   -1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    5.1403   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2213   -0.6145   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871    0.3559   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -2.6305   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -3.8376   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -1.1356    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -2.3189    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -3.6479    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 11 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 35  2  0
 24 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
  8  3  1  0
 37 10  2  0
 22 16  1  0
 35 25  1  0
 34 30  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  7 48  1  0
 12 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 26 56  1  0
 27 57  1  0
 34 58  1  0
 35 59  1  0
 39 60  1  0
 39 61  1  0
 40 62  1  0
 40 63  1  0
 41 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
VML-588AXV-034clazosentan	HMDB
VML 588	HMDB
VML-588	HMDB
AXV 034	HMDB
AXV-034	HMDB
N-[6-(2-Hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-1,2,3,4-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl]-5-methylpyridine-2-sulphonamide	HMDB

Chemical Formula

C₂₅H₂₃N₉O₆S

Average Molecular Weight

577.58

Monoisotopic Molecular Weight

577.149200671

IUPAC Name

N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1H-1,2,3,4-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

Traditional Name

clazosentan

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C)C=N2)N=C(N=C1OCCO)C1=CC=NC(=C1)C1=NN=NN1

InChI Identifier

InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)

InChI Key

LFWCJABOXHSRGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpyrimidines. Pyridinylpyrimidines are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyridinylpyrimidines

Alternative Parents

Substituents

Pyridinylpyrimidine
Diaryl ether
Pyridine-2-sulfonamide
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Methylpyridine
Monocyclic benzene moiety
Pyridine
Imidolactam
Benzenoid
Organosulfonic acid amide
Azole
Heteroaromatic compound
Aminosulfonyl compound
Tetrazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Ether
Azacycle
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary alcohol
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0250314)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.03	ALOGPS
logP	2.83	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	2.11	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	200.11 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	169.08 m³·mol⁻¹	ChemAxon
Polarizability	56.12 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]+	214.358	30932474
DeepCCS	[M-H]-	211.963	30932474
DeepCCS	[M-2H]-	245.156	30932474
DeepCCS	[M+Na]+	220.271	30932474
AllCCS	[M+H]+	230.5	32859911
AllCCS	[M+H-H2O]+	229.0	32859911
AllCCS	[M+NH4]+	231.9	32859911
AllCCS	[M+Na]+	232.3	32859911
AllCCS	[M-H]-	219.5	32859911
AllCCS	[M+Na-2H]-	220.4	32859911
AllCCS	[M+HCOO]-	221.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clazosentan	COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C)C=N2)N=C(N=C1OCCO)C1=CC=NC(=C1)C1=NN=NN1	6438.1	Standard polar	33892256
Clazosentan	COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C)C=N2)N=C(N=C1OCCO)C1=CC=NC(=C1)C1=NN=NN1	4718.2	Standard non polar	33892256
Clazosentan	COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C)C=N2)N=C(N=C1OCCO)C1=CC=NC(=C1)C1=NN=NN1	5119.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clazosentan,2TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN=N[NH]3)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	4879.1	Semi standard non polar	33892256
Clazosentan,2TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN=N[NH]3)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	4461.1	Standard non polar	33892256
Clazosentan,2TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN=N[NH]3)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	7332.8	Standard polar	33892256
Clazosentan,2TMS,isomer #2	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C)=C2)N=C1NS(=O)(=O)C1=CC=C(C)C=N1	5096.0	Semi standard non polar	33892256
Clazosentan,2TMS,isomer #2	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C)=C2)N=C1NS(=O)(=O)C1=CC=C(C)C=N1	4098.4	Standard non polar	33892256
Clazosentan,2TMS,isomer #2	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C)=C2)N=C1NS(=O)(=O)C1=CC=C(C)C=N1	7228.1	Standard polar	33892256
Clazosentan,2TMS,isomer #3	COC1=CC=CC=C1OC1=C(OCCO)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	4974.4	Semi standard non polar	33892256
Clazosentan,2TMS,isomer #3	COC1=CC=CC=C1OC1=C(OCCO)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	4440.0	Standard non polar	33892256
Clazosentan,2TMS,isomer #3	COC1=CC=CC=C1OC1=C(OCCO)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	7223.6	Standard polar	33892256
Clazosentan,3TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	4948.2	Semi standard non polar	33892256
Clazosentan,3TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	4563.3	Standard non polar	33892256
Clazosentan,3TMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C)=C2)N=C1N([Si](C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	6778.0	Standard polar	33892256
Clazosentan,2TBDMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C(C)(C)C)N=C(C2=CC=NC(C3=NN=N[NH]3)=C2)N=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	5211.2	Semi standard non polar	33892256
Clazosentan,2TBDMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C(C)(C)C)N=C(C2=CC=NC(C3=NN=N[NH]3)=C2)N=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	4902.6	Standard non polar	33892256
Clazosentan,2TBDMS,isomer #1	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C(C)(C)C)N=C(C2=CC=NC(C3=NN=N[NH]3)=C2)N=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	7135.2	Standard polar	33892256
Clazosentan,2TBDMS,isomer #2	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C(C)(C)C)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C(C)(C)C)=C2)N=C1NS(=O)(=O)C1=CC=C(C)C=N1	5364.1	Semi standard non polar	33892256
Clazosentan,2TBDMS,isomer #2	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C(C)(C)C)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C(C)(C)C)=C2)N=C1NS(=O)(=O)C1=CC=C(C)C=N1	4529.6	Standard non polar	33892256
Clazosentan,2TBDMS,isomer #2	COC1=CC=CC=C1OC1=C(OCCO[Si](C)(C)C(C)(C)C)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C(C)(C)C)=C2)N=C1NS(=O)(=O)C1=CC=C(C)C=N1	7028.5	Standard polar	33892256
Clazosentan,2TBDMS,isomer #3	COC1=CC=CC=C1OC1=C(OCCO)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C(C)(C)C)=C2)N=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	5285.6	Semi standard non polar	33892256
Clazosentan,2TBDMS,isomer #3	COC1=CC=CC=C1OC1=C(OCCO)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C(C)(C)C)=C2)N=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	4877.7	Standard non polar	33892256
Clazosentan,2TBDMS,isomer #3	COC1=CC=CC=C1OC1=C(OCCO)N=C(C2=CC=NC(C3=NN=NN3[Si](C)(C)C(C)(C)C)=C2)N=C1N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(C)C=N1	6956.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Clazosentan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clazosentan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clazosentan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clazosentan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clazosentan GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clazosentan GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clazosentan 10V, Positive-QTOF	splash10-00b9-0400290000-f21331b7866a34f883df	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clazosentan 20V, Positive-QTOF	splash10-00ba-5826940000-f9da2579a0c44d80836a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clazosentan 40V, Positive-QTOF	splash10-0gi1-9835200000-d26d589a14272fe373e7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clazosentan 10V, Negative-QTOF	splash10-004i-3200090000-75e67e46e80f63d6283a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clazosentan 20V, Negative-QTOF	splash10-059i-1902000000-aaa8fcf69e68743e8df7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clazosentan 40V, Negative-QTOF	splash10-00mk-2649000000-a83572000986a7bcce0d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clazosentan 10V, Positive-QTOF	splash10-004i-0000090000-4ff3a546565ff7538ffe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clazosentan 20V, Positive-QTOF	splash10-0036-6101090000-2a4adbe8dd2388848e29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clazosentan 40V, Positive-QTOF	splash10-0006-9000010000-7d38f24724aa3d9a4579	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clazosentan 10V, Negative-QTOF	splash10-004i-0000090000-252320188f46b402afc6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clazosentan 20V, Negative-QTOF	splash10-069s-0100190000-775bd5e1bbbd4245a044	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clazosentan 40V, Negative-QTOF	splash10-00bc-4103950000-8b2d23af364c6ceb7e2f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06677

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4938283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clazosentan

METLIN ID

Not Available

PubChem Compound

6433095

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 Clazosentan (HMDB0250314)

MOL for HMDB0250314 (Clazosentan)

3D MOL for HMDB0250314 (Clazosentan)

3D SDF for HMDB0250314 (Clazosentan)

3D-SDF for HMDB0250314 (Clazosentan)

PDB for HMDB0250314 (Clazosentan)

3D PDB for HMDB0250314 (Clazosentan)

SMILES for HMDB0250314 (Clazosentan)

INCHI for HMDB0250314 (Clazosentan)

Structure for HMDB0250314 (Clazosentan)

3D Structure for HMDB0250314 (Clazosentan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra