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 17:48:11 UTC

Update Date

2021-09-26 23:13:16 UTC

HMDB ID

HMDB0257116

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Razaxaban

Description

N-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-1-(3-imino-2,3-dihydro-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboximidic acid belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. Based on a literature review very few articles have been published on N-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-1-(3-imino-2,3-dihydro-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Razaxaban is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Razaxaban 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

  Mrv0541 05041405472D          

 38 42  0  0  0  0            999 V2000
    8.6032    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8887    5.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784    2.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    3.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9761    2.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    1.7919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722   -2.9119    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -2.4937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -1.8226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    5.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200    1.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8887    4.8455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    4.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177    0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  2  0  0  0  0
 19  6  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  2  0  0  0  0
 30  7  1  0  0  0  0
 30 21  2  0  0  0  0
 31 17  1  4  0  0  0
 31 23  2  0  0  0  0
 32 20  2  0  0  0  0
 33 22  1  0  0  0  0
 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
 34 12  1  0  0  0  0
 35  8  1  0  0  0  0
 35 13  1  0  0  0  0
 35 21  1  0  0  0  0
 36 14  1  0  0  0  0
 36 18  1  0  0  0  0
 36 32  1  0  0  0  0
 37 23  1  0  0  0  0
 38 19  1  0  0  0  0
 38 33  1  0  0  0  0
M  END

HMDB0257116
     RDKit          3D
Razaxaban
 58 62  0  0  0  0  0  0  0  0999 V2000
    7.8094   -1.2818   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129   -1.6710   -0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852   -1.4888    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -0.9955   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    0.4952   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    1.1159   -0.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822    2.4237   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    2.5504   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    1.3397   -0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    1.0287   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    1.3865   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    1.0891   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    0.3777   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    0.0694    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -0.2182   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -0.4617   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.3776    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.2759    2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197   -0.4520    3.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -0.4294    4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -1.7678    5.2500 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    0.0506    5.2915 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206    0.2627    5.2112 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -0.6510    2.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -0.6005    1.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -0.7249    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -1.8240   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075   -1.8422   -1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713   -0.7424   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244   -0.4704   -3.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9851    0.7254   -3.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4344    1.3011   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6079    2.5075   -1.6306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625    0.3758   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369    0.3960   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.0235    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -0.6761    1.9168 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    0.3337    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8168   -0.9316   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853   -2.1741   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2879   -0.5423    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3761   -1.6132    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428   -2.3213    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -0.5254    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312   -1.2273   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -1.3521   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    3.2176   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561    3.4421   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.9545   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    1.3672   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.0127   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -0.1064    2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096   -2.7111   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906   -2.7277   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6803    1.1641   -3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1069    2.8654   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610    1.2742    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    0.0333    1.4653 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
  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  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  1  0
 31 32  1  0
 32 33  2  3
 32 34  1  0
 34 35  2  0
 13 36  1  0
 36 37  1  0
 36 38  2  0
  9  5  1  0
 38 10  1  0
 25 17  1  0
 35 26  1  0
 34 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  7 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  0
 16 51  1  0
 18 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 33 56  1  0
 35 57  1  0
 38 58  1  0
M  END

  Mrv0541 05041405472D          

 38 42  0  0  0  0            999 V2000
    8.6032    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8887    5.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5784    2.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    3.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9761    2.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    1.7919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722   -2.9119    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -2.4937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -1.8226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    5.6660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200    1.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -1.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8887    4.8455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    4.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177    0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  2  0  0  0  0
 19  6  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  2  0  0  0  0
 30  7  1  0  0  0  0
 30 21  2  0  0  0  0
 31 17  1  4  0  0  0
 31 23  2  0  0  0  0
 32 20  2  0  0  0  0
 33 22  1  0  0  0  0
 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
 34 12  1  0  0  0  0
 35  8  1  0  0  0  0
 35 13  1  0  0  0  0
 35 21  1  0  0  0  0
 36 14  1  0  0  0  0
 36 18  1  0  0  0  0
 36 32  1  0  0  0  0
 37 23  1  0  0  0  0
 38 19  1  0  0  0  0
 38 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257116

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CC1=NC=CN1C1=CC(F)=C(C=C1)N=C(O)C1=CC(=NN1C1=CC2=C(ONC2=N)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)

> <INCHI_KEY>
OFJRNBWSFXEHSA-UHFFFAOYSA-N

> <FORMULA>
C24H20F4N8O2

> <MOLECULAR_WEIGHT>
528.4616

> <EXACT_MASS>
528.164534744

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
49.28837681103484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-1-(3-imino-2,3-dihydro-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboximidic acid

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
2.3466320714152253

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.383003556163105

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.842522089944919

> <JCHEM_PKA_STRONGEST_BASIC>
7.1608344974558715

> <JCHEM_POLAR_SURFACE_AREA>
116.58000000000001

> <JCHEM_REFRACTIVITY>
164.35380000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{2-[(dimethylamino)methyl]imidazol-1-yl}-2-fluorophenyl)-2-(3-imino-2H-1,2-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257116
     RDKit          3D
Razaxaban
 58 62  0  0  0  0  0  0  0  0999 V2000
    7.8094   -1.2818   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129   -1.6710   -0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852   -1.4888    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -0.9955   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    0.4952   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    1.1159   -0.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822    2.4237   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    2.5504   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    1.3397   -0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    1.0287   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    1.3865   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    1.0891   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    0.3777   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    0.0694    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -0.2182   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -0.4617   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.3776    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.2759    2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197   -0.4520    3.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -0.4294    4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -1.7678    5.2500 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    0.0506    5.2915 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206    0.2627    5.2112 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -0.6510    2.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -0.6005    1.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -0.7249    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -1.8240   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075   -1.8422   -1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713   -0.7424   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244   -0.4704   -3.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9851    0.7254   -3.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4344    1.3011   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6079    2.5075   -1.6306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625    0.3758   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369    0.3960   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.0235    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -0.6761    1.9168 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    0.3337    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8168   -0.9316   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853   -2.1741   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2879   -0.5423    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3761   -1.6132    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428   -2.3213    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -0.5254    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312   -1.2273   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -1.3521   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    3.2176   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561    3.4421   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.9545   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    1.3672   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.0127   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -0.1064    2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096   -2.7111   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906   -2.7277   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6803    1.1641   -3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1069    2.8654   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610    1.2742    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    0.0333    1.4653 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
  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  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  1  0
 31 32  1  0
 32 33  2  3
 32 34  1  0
 34 35  2  0
 13 36  1  0
 36 37  1  0
 36 38  2  0
  9  5  1  0
 38 10  1  0
 25 17  1  0
 35 26  1  0
 34 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  7 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  0
 16 51  1  0
 18 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 33 56  1  0
 35 57  1  0
 38 58  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   34                                                            
CONECT    3    5   13                                                       
CONECT    4    6   14                                                       
CONECT    5    3   17                                                       
CONECT    6    4   19                                                       
CONECT    7    8   30                                                       
CONECT    8    7   35                                                       
CONECT    9   14   15                                                       
CONECT   10   13   16                                                       
CONECT   11   18   20                                                       
CONECT   12   21   34                                                       
CONECT   13    3   10   35                                                  
CONECT   14    4    9   36                                                  
CONECT   15    9   19   22                                                  
CONECT   16   10   17   25                                                  
CONECT   17    5   16   31                                                  
CONECT   18   11   23   36                                                  
CONECT   19    6   15   38                                                  
CONECT   20   11   24   32                                                  
CONECT   21   12   30   35                                                  
CONECT   22   15   29   33                                                  
CONECT   23   18   31   37                                                  
CONECT   24   20   26   27   28                                             
CONECT   25   16                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   24                                                            
CONECT   29   22                                                            
CONECT   30    7   21                                                       
CONECT   31   17   23                                                       
CONECT   32   20   36                                                       
CONECT   33   22   38                                                       
CONECT   34    1    2   12                                                  
CONECT   35    8   13   21                                                  
CONECT   36   14   18   32                                                  
CONECT   37   23                                                            
CONECT   38   19   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0257116
HETATM    1  C1  UNL     1       7.809  -1.282  -0.671  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.513  -1.671  -0.232  1.00  0.00           N  
HETATM    3  C2  UNL     1       6.385  -1.489   1.206  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.429  -0.995  -0.905  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.553   0.495  -0.700  1.00  0.00           C  
HETATM    6  N2  UNL     1       6.741   1.116  -0.708  1.00  0.00           N  
HETATM    7  C5  UNL     1       6.482   2.424  -0.490  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.125   2.550  -0.355  1.00  0.00           C  
HETATM    9  N3  UNL     1       4.541   1.340  -0.487  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.161   1.029  -0.406  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.259   1.387  -1.360  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.928   1.089  -1.276  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.459   0.378  -0.145  1.00  0.00           C  
HETATM   14  N4  UNL     1      -0.825   0.069   0.019  1.00  0.00           N  
HETATM   15  C11 UNL     1      -1.963  -0.218  -0.005  1.00  0.00           C  
HETATM   16  O1  UNL     1      -2.590  -0.462  -1.268  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.848  -0.378   1.181  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.404  -0.276   2.491  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.520  -0.452   3.295  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.500  -0.429   4.810  1.00  0.00           C  
HETATM   21  F1  UNL     1      -3.709  -1.768   5.250  1.00  0.00           F  
HETATM   22  F2  UNL     1      -2.357   0.051   5.292  1.00  0.00           F  
HETATM   23  F3  UNL     1      -4.621   0.263   5.211  1.00  0.00           F  
HETATM   24  N5  UNL     1      -4.554  -0.651   2.476  1.00  0.00           N  
HETATM   25  N6  UNL     1      -4.155  -0.601   1.187  1.00  0.00           N  
HETATM   26  C16 UNL     1      -4.972  -0.725   0.029  1.00  0.00           C  
HETATM   27  C17 UNL     1      -5.090  -1.824  -0.755  1.00  0.00           C  
HETATM   28  C18 UNL     1      -5.908  -1.842  -1.853  1.00  0.00           C  
HETATM   29  C19 UNL     1      -6.671  -0.742  -2.228  1.00  0.00           C  
HETATM   30  O2  UNL     1      -7.524  -0.470  -3.188  1.00  0.00           O  
HETATM   31  N7  UNL     1      -7.985   0.725  -3.093  1.00  0.00           N  
HETATM   32  C20 UNL     1      -7.434   1.301  -2.033  1.00  0.00           C  
HETATM   33  N8  UNL     1      -7.608   2.508  -1.631  1.00  0.00           N  
HETATM   34  C21 UNL     1      -6.563   0.376  -1.439  1.00  0.00           C  
HETATM   35  C22 UNL     1      -5.737   0.396  -0.336  1.00  0.00           C  
HETATM   36  C23 UNL     1       1.412   0.024   0.821  1.00  0.00           C  
HETATM   37  F4  UNL     1       1.039  -0.676   1.917  1.00  0.00           F  
HETATM   38  C24 UNL     1       2.739   0.334   0.710  1.00  0.00           C  
HETATM   39  H1  UNL     1       7.817  -0.932  -1.723  1.00  0.00           H  
HETATM   40  H2  UNL     1       8.485  -2.174  -0.671  1.00  0.00           H  
HETATM   41  H3  UNL     1       8.288  -0.542   0.000  1.00  0.00           H  
HETATM   42  H4  UNL     1       7.376  -1.613   1.717  1.00  0.00           H  
HETATM   43  H5  UNL     1       5.743  -2.321   1.572  1.00  0.00           H  
HETATM   44  H6  UNL     1       5.917  -0.525   1.402  1.00  0.00           H  
HETATM   45  H7  UNL     1       5.531  -1.227  -1.984  1.00  0.00           H  
HETATM   46  H8  UNL     1       4.488  -1.352  -0.533  1.00  0.00           H  
HETATM   47  H9  UNL     1       7.197   3.218  -0.437  1.00  0.00           H  
HETATM   48  H10 UNL     1       4.556   3.442  -0.177  1.00  0.00           H  
HETATM   49  H11 UNL     1       2.616   1.954  -2.255  1.00  0.00           H  
HETATM   50  H12 UNL     1       0.198   1.367  -2.027  1.00  0.00           H  
HETATM   51  H13 UNL     1      -2.342   0.013  -2.101  1.00  0.00           H  
HETATM   52  H14 UNL     1      -1.418  -0.106   2.858  1.00  0.00           H  
HETATM   53  H15 UNL     1      -4.510  -2.711  -0.501  1.00  0.00           H  
HETATM   54  H16 UNL     1      -5.991  -2.728  -2.489  1.00  0.00           H  
HETATM   55  H17 UNL     1      -8.680   1.164  -3.768  1.00  0.00           H  
HETATM   56  H18 UNL     1      -7.107   2.865  -0.764  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.661   1.274   0.276  1.00  0.00           H  
HETATM   58  H20 UNL     1       3.461   0.033   1.465  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    4
CONECT    3   42   43   44
CONECT    4    5   45   46
CONECT    5    6    6    9
CONECT    6    7
CONECT    7    8    8   47
CONECT    8    9   48
CONECT    9   10
CONECT   10   11   11   38
CONECT   11   12   49
CONECT   12   13   13   50
CONECT   13   14   36
CONECT   14   15   15
CONECT   15   16   17
CONECT   16   51
CONECT   17   18   18   25
CONECT   18   19   52
CONECT   19   20   24   24
CONECT   20   21   22   23
CONECT   24   25
CONECT   25   26
CONECT   26   27   27   35
CONECT   27   28   53
CONECT   28   29   29   54
CONECT   29   30   34
CONECT   30   31
CONECT   31   32   55
CONECT   32   33   33   34
CONECT   33   56
CONECT   34   35   35
CONECT   35   57
CONECT   36   37   38   38
CONECT   38   58
END

HMDB0257116
     RDKit          3D
Razaxaban
 58 62  0  0  0  0  0  0  0  0999 V2000
    7.8094   -1.2818   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129   -1.6710   -0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852   -1.4888    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -0.9955   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    0.4952   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412    1.1159   -0.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822    2.4237   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    2.5504   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    1.3397   -0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    1.0287   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    1.3865   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    1.0891   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    0.3777   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    0.0694    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -0.2182   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -0.4617   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.3776    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.2759    2.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197   -0.4520    3.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -0.4294    4.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -1.7678    5.2500 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568    0.0506    5.2915 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206    0.2627    5.2112 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -0.6510    2.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -0.6005    1.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -0.7249    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0902   -1.8240   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075   -1.8422   -1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713   -0.7424   -2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244   -0.4704   -3.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9851    0.7254   -3.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4344    1.3011   -2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6079    2.5075   -1.6306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625    0.3758   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369    0.3960   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.0235    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -0.6761    1.9168 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    0.3337    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8168   -0.9316   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853   -2.1741   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2879   -0.5423    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3761   -1.6132    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428   -2.3213    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -0.5254    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312   -1.2273   -1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4883   -1.3521   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    3.2176   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561    3.4421   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    1.9545   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    1.3672   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.0127   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185   -0.1064    2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096   -2.7111   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906   -2.7277   -2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6803    1.1641   -3.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1069    2.8654   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610    1.2742    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    0.0333    1.4653 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
  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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  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  1  0
 31 32  1  0
 32 33  2  3
 32 34  1  0
 34 35  2  0
 13 36  1  0
 36 37  1  0
 36 38  2  0
  9  5  1  0
 38 10  1  0
 25 17  1  0
 35 26  1  0
 34 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  7 47  1  0
  8 48  1  0
 11 49  1  0
 12 50  1  0
 16 51  1  0
 18 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 33 56  1  0
 35 57  1  0
 38 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-1-(3-imino-2,3-dihydro-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboximidate	Generator
BMS-5613RAZAXABAN	ChEMBL
1-(3'-Aminobenzisoxazol-5'-yl)-3-trifluoromethyl-N-(2-fluoro-4-((2'-dimethylaminomethyl)imidazol-1-yl)phenyl)-1H-pyrazole-5-carboxamide hydrochloride	MeSH
DPC-906	MeSH
Razaxaban hydrochloride	MeSH
1-(3'-Aminobenzisoxazol-5'-yl)-3-trifluoromethyl-N-(2-fluoro-4-((2'-dimethylaminomethyl)imidazol-1-yl)phenyl)-1H-pyrazole-5-carboxamide	MeSH
DPC 906	MeSH

Chemical Formula

C₂₄H₂₀F₄N₈O₂

Average Molecular Weight

528.4616

Monoisotopic Molecular Weight

528.164534744

IUPAC Name

N-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-1-(3-imino-2,3-dihydro-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboximidic acid

Traditional Name

N-(4-{2-[(dimethylamino)methyl]imidazol-1-yl}-2-fluorophenyl)-2-(3-imino-2H-1,2-benzoxazol-5-yl)-5-(trifluoromethyl)pyrazole-3-carboximidic acid

CAS Registry Number

Not Available

SMILES

CN(C)CC1=NC=CN1C1=CC(F)=C(C=C1)N=C(O)C1=CC(=NN1C1=CC2=C(ONC2=N)C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)

InChI Key

OFJRNBWSFXEHSA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Aromatic anilides

Alternative Parents

Substituents

Aromatic anilide
1-phenylimidazole
Benzisoxazole
2-heteroaryl carboxamide
Pyrazole-5-carboxamide
Halobenzene
Fluorobenzene
Aralkylamine
N-substituted imidazole
Aryl fluoride
Aryl halide
Imidolactam
Isoxazole
Azole
Imidazole
Pyrazole
Heteroaromatic compound
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxamide group
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Primary amine
Organic nitrogen compound
Amine
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organohalogen compound
Organofluoride
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	3.56	ALOGPS
logP	2.35	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	7.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.58 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	164.35 m³·mol⁻¹	ChemAxon
Polarizability	49.29 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.054	30932474
DeepCCS	[M-H]-	207.658	30932474
DeepCCS	[M-2H]-	240.693	30932474
DeepCCS	[M+Na]+	215.966	30932474
AllCCS	[M+H]+	218.8	32859911
AllCCS	[M+H-H2O]+	217.1	32859911
AllCCS	[M+NH4]+	220.4	32859911
AllCCS	[M+Na]+	220.8	32859911
AllCCS	[M-H]-	209.9	32859911
AllCCS	[M+Na-2H]-	210.0	32859911
AllCCS	[M+HCOO]-	210.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Razaxaban	CN(C)CC1=NC=CN1C1=CC(F)=C(C=C1)N=C(O)C1=CC(=NN1C1=CC2=C(ONC2=N)C=C1)C(F)(F)F	4269.4	Standard polar	33892256
Razaxaban	CN(C)CC1=NC=CN1C1=CC(F)=C(C=C1)N=C(O)C1=CC(=NN1C1=CC2=C(ONC2=N)C=C1)C(F)(F)F	4349.0	Standard non polar	33892256
Razaxaban	CN(C)CC1=NC=CN1C1=CC(F)=C(C=C1)N=C(O)C1=CC(=NN1C1=CC2=C(ONC2=N)C=C1)C(F)(F)F	3859.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Razaxaban,2TMS,isomer #1	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C)C(=N)C3=C2)C(F)=C1	3895.0	Semi standard non polar	33892256
Razaxaban,2TMS,isomer #1	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C)C(=N)C3=C2)C(F)=C1	3863.7	Standard non polar	33892256
Razaxaban,2TMS,isomer #1	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C)C(=N)C3=C2)C(F)=C1	4875.1	Standard polar	33892256
Razaxaban,2TMS,isomer #2	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3O[NH]C(=N[Si](C)(C)C)C3=C2)C(F)=C1	3763.4	Semi standard non polar	33892256
Razaxaban,2TMS,isomer #2	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3O[NH]C(=N[Si](C)(C)C)C3=C2)C(F)=C1	4029.9	Standard non polar	33892256
Razaxaban,2TMS,isomer #2	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3O[NH]C(=N[Si](C)(C)C)C3=C2)C(F)=C1	4884.3	Standard polar	33892256
Razaxaban,2TMS,isomer #3	CN(C)CC1=NC=CN1C1=CC=C(N=C(O)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C)C(=N[Si](C)(C)C)C3=C2)C(F)=C1	3907.2	Semi standard non polar	33892256
Razaxaban,2TMS,isomer #3	CN(C)CC1=NC=CN1C1=CC=C(N=C(O)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C)C(=N[Si](C)(C)C)C3=C2)C(F)=C1	4034.2	Standard non polar	33892256
Razaxaban,2TMS,isomer #3	CN(C)CC1=NC=CN1C1=CC=C(N=C(O)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C)C(=N[Si](C)(C)C)C3=C2)C(F)=C1	4797.4	Standard polar	33892256
Razaxaban,3TMS,isomer #1	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C)C(=N[Si](C)(C)C)C3=C2)C(F)=C1	3850.3	Semi standard non polar	33892256
Razaxaban,3TMS,isomer #1	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C)C(=N[Si](C)(C)C)C3=C2)C(F)=C1	3971.4	Standard non polar	33892256
Razaxaban,3TMS,isomer #1	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C)C(=N[Si](C)(C)C)C3=C2)C(F)=C1	4535.4	Standard polar	33892256
Razaxaban,2TBDMS,isomer #1	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C(C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C(C)(C)C)C(=N)C3=C2)C(F)=C1	4211.0	Semi standard non polar	33892256
Razaxaban,2TBDMS,isomer #1	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C(C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C(C)(C)C)C(=N)C3=C2)C(F)=C1	4243.0	Standard non polar	33892256
Razaxaban,2TBDMS,isomer #1	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C(C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C(C)(C)C)C(=N)C3=C2)C(F)=C1	4851.5	Standard polar	33892256
Razaxaban,2TBDMS,isomer #2	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C(C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3O[NH]C(=N[Si](C)(C)C(C)(C)C)C3=C2)C(F)=C1	4093.4	Semi standard non polar	33892256
Razaxaban,2TBDMS,isomer #2	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C(C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3O[NH]C(=N[Si](C)(C)C(C)(C)C)C3=C2)C(F)=C1	4413.1	Standard non polar	33892256
Razaxaban,2TBDMS,isomer #2	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C(C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3O[NH]C(=N[Si](C)(C)C(C)(C)C)C3=C2)C(F)=C1	4920.0	Standard polar	33892256
Razaxaban,2TBDMS,isomer #3	CN(C)CC1=NC=CN1C1=CC=C(N=C(O)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C3=C2)C(F)=C1	4238.2	Semi standard non polar	33892256
Razaxaban,2TBDMS,isomer #3	CN(C)CC1=NC=CN1C1=CC=C(N=C(O)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C3=C2)C(F)=C1	4421.7	Standard non polar	33892256
Razaxaban,2TBDMS,isomer #3	CN(C)CC1=NC=CN1C1=CC=C(N=C(O)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C3=C2)C(F)=C1	4837.8	Standard polar	33892256
Razaxaban,3TBDMS,isomer #1	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C(C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C3=C2)C(F)=C1	4321.7	Semi standard non polar	33892256
Razaxaban,3TBDMS,isomer #1	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C(C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C3=C2)C(F)=C1	4501.8	Standard non polar	33892256
Razaxaban,3TBDMS,isomer #1	CN(C)CC1=NC=CN1C1=CC=C(N=C(O[Si](C)(C)C(C)(C)C)C2=CC(C(F)(F)F)=NN2C2=CC=C3ON([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)C3=C2)C(F)=C1	4659.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Razaxaban GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Razaxaban GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Razaxaban GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Razaxaban GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Razaxaban GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Razaxaban GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

176799

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Razaxaban (HMDB0257116)

MOL for HMDB0257116 (Razaxaban)

3D MOL for HMDB0257116 (Razaxaban)

3D SDF for HMDB0257116 (Razaxaban)

3D-SDF for HMDB0257116 (Razaxaban)

PDB for HMDB0257116 (Razaxaban)

3D PDB for HMDB0257116 (Razaxaban)

SMILES for HMDB0257116 (Razaxaban)

INCHI for HMDB0257116 (Razaxaban)

Structure for HMDB0257116 (Razaxaban)

3D Structure for HMDB0257116 (Razaxaban)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra