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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:12:00 UTC

Update Date

2021-09-26 23:15:33 UTC

HMDB ID

HMDB0258564

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sufugolix

Description

Sufugolix, also known as TAK 013, belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review a small amount of articles have been published on Sufugolix. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sufugolix is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sufugolix 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


  Mrv1652306131722012D          

 48 53  0  0  0  0            999 V2000
    2.2428    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517   -1.6805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 42  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
M  END

HMDB0258564
     RDKit          3D
Sufugolix
 79 84  0  0  0  0  0  0  0  0999 V2000
   11.2929   -0.6157    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9745   -0.3039    1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1095   -1.2321    0.8816 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199   -0.9699    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600    0.1225    1.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7559   -1.8513    0.3407 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -1.6472    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541   -0.4817    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -0.2918    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -1.2775    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -1.2018   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -2.5943   -0.2993 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -1.8908   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -0.5620   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   -0.1780   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    1.1896    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    2.3601    0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    2.7192    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    3.4099   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    4.5923   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    4.7594   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    5.9034   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    6.8691    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    6.6997    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    5.5734    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    0.2149   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    1.4706   -0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -0.3508   -1.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    0.5021   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    1.2800   -2.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043    2.1045   -2.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6538    2.1448   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6079    1.3365   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305    0.5173   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571   -1.6651   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -2.1455   -1.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -2.4779   -0.9646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -3.9210   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -4.6018    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088   -4.6997    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4504   -4.3044   -0.4100 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412   -5.2900    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7149   -5.6867    2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -5.0971    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5001   -1.2775    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    0.3471    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6723   -1.1671    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5844   -2.0800    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351   -2.7534   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.3699    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    0.6661    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625    1.3364   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.1688    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1351    4.0603   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    6.0584   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8848    5.4737    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785    1.2870   -3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630    2.7186   -3.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874    2.7850   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4278    1.3628   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5043   -0.1222    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266   -4.3589   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -4.2694   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0031   -5.3469    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254   -6.2379    3.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -6.0566    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -3.3265   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -3.6155   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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 34 72  1  0
 38 73  1  0
 38 74  1  0
 42 75  1  0
 43 76  1  0
 44 77  1  0
 47 78  1  0
 48 79  1  0
M  END


  Mrv1652306131722012D          

 48 53  0  0  0  0            999 V2000
    2.2428    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    3.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517   -1.6805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
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 20 21  1  0  0  0  0
 11 21  2  0  0  0  0
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 37 38  2  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258564

> <DATABASE_NAME>
hmdb

> <SMILES>
CONC(=O)NC1=CC=C(C=C1)C1=C(CN(C)CC2=CC=CC=C2)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)

> <INCHI_KEY>
UCQSBGOFELXYIN-UHFFFAOYSA-N

> <FORMULA>
C36H31F2N5O4S

> <MOLECULAR_WEIGHT>
667.73

> <EXACT_MASS>
667.206481998

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
68.82159424567936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(5-{[benzyl(methyl)amino]methyl}-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-6-yl)phenyl]-3-methoxyurea

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
6.866007315280386

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.28403583264082

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.06908533233492

> <JCHEM_PKA_STRONGEST_BASIC>
7.56606651630432

> <JCHEM_POLAR_SURFACE_AREA>
94.22000000000001

> <JCHEM_REFRACTIVITY>
180.73959999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sufugolix

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258564
     RDKit          3D
Sufugolix
 79 84  0  0  0  0  0  0  0  0999 V2000
   11.2929   -0.6157    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5461   -2.6751   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9987    0.6661    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625    1.3364   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.1688    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0307    3.3845    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 78  1  0
 48 79  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       4.187   2.232   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.680   2.552   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.204   4.017   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.235   5.161   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.759   6.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.789   7.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.296   7.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.772   5.985   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.741   4.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0       2.126  -2.549   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -4.940  -1.303   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.940   1.365   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      -7.250   0.031   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      -8.020   1.365   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.560   1.365   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   41  F   UNK     0       4.924  -7.463   0.000  0.00  0.00           F+0
HETATM   42  F   UNK     0       8.496  -3.137   0.000  0.00  0.00           F+0
HETATM   43  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.925   2.547   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.259   1.777   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   43                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   34                                                  
CONECT   19   18   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   11   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   18   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   36                                                            
CONECT   43   15   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

COMPND    HMDB0258564
HETATM    1  C1  UNL     1      11.293  -0.616   1.236  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.975  -0.304   1.418  1.00  0.00           O  
HETATM    3  N1  UNL     1       9.109  -1.232   0.882  1.00  0.00           N  
HETATM    4  C2  UNL     1       7.720  -0.970   0.865  1.00  0.00           C  
HETATM    5  O2  UNL     1       7.360   0.123   1.354  1.00  0.00           O  
HETATM    6  N2  UNL     1       6.756  -1.851   0.341  1.00  0.00           N  
HETATM    7  C3  UNL     1       5.361  -1.647   0.290  1.00  0.00           C  
HETATM    8  C4  UNL     1       4.754  -0.482   0.640  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.369  -0.292   0.584  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.548  -1.277   0.169  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.095  -1.202  -0.027  1.00  0.00           C  
HETATM   12  S1  UNL     1       0.157  -2.594  -0.299  1.00  0.00           S  
HETATM   13  C8  UNL     1      -1.362  -1.891  -0.590  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.094  -0.562  -0.465  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.173  -0.178  -0.167  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.691   1.190   0.053  1.00  0.00           C  
HETATM   17  N3  UNL     1      -0.051   2.360   0.065  1.00  0.00           N  
HETATM   18  C12 UNL     1      -0.696   2.719   1.297  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.333   3.410  -0.795  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.497   4.592  -0.530  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.712   4.759  -1.149  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.482   5.903  -0.879  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.037   6.869   0.003  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.821   6.700   0.620  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.078   5.573   0.345  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.216   0.215  -0.787  1.00  0.00           C  
HETATM   27  O3  UNL     1      -2.197   1.471  -0.752  1.00  0.00           O  
HETATM   28  N4  UNL     1      -3.384  -0.351  -1.160  1.00  0.00           N  
HETATM   29  C21 UNL     1      -4.495   0.502  -1.448  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.487   1.280  -2.579  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.604   2.104  -2.772  1.00  0.00           C  
HETATM   32  C24 UNL     1      -6.654   2.145  -1.895  1.00  0.00           C  
HETATM   33  C25 UNL     1      -6.608   1.336  -0.770  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.531   0.517  -0.547  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.557  -1.665  -1.250  1.00  0.00           C  
HETATM   36  O4  UNL     1      -4.660  -2.146  -1.611  1.00  0.00           O  
HETATM   37  N5  UNL     1      -2.552  -2.478  -0.965  1.00  0.00           N  
HETATM   38  C28 UNL     1      -2.653  -3.921  -1.006  1.00  0.00           C  
HETATM   39  C29 UNL     1      -3.159  -4.602   0.220  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.509  -4.700   0.487  1.00  0.00           C  
HETATM   41  F1  UNL     1      -5.450  -4.304  -0.410  1.00  0.00           F  
HETATM   42  C31 UNL     1      -4.941  -5.290   1.674  1.00  0.00           C  
HETATM   43  C32 UNL     1      -4.063  -5.791   2.604  1.00  0.00           C  
HETATM   44  C33 UNL     1      -2.715  -5.687   2.313  1.00  0.00           C  
HETATM   45  C34 UNL     1      -2.255  -5.097   1.128  1.00  0.00           C  
HETATM   46  F2  UNL     1      -0.914  -5.088   0.900  1.00  0.00           F  
HETATM   47  C35 UNL     1       3.194  -2.490  -0.194  1.00  0.00           C  
HETATM   48  C36 UNL     1       4.546  -2.675  -0.139  1.00  0.00           C  
HETATM   49  H1  UNL     1      11.500  -1.278   0.374  1.00  0.00           H  
HETATM   50  H2  UNL     1      11.873   0.347   1.128  1.00  0.00           H  
HETATM   51  H3  UNL     1      11.672  -1.167   2.144  1.00  0.00           H  
HETATM   52  H4  UNL     1       9.584  -2.080   0.523  1.00  0.00           H  
HETATM   53  H5  UNL     1       7.135  -2.753  -0.056  1.00  0.00           H  
HETATM   54  H6  UNL     1       5.314   0.370   0.981  1.00  0.00           H  
HETATM   55  H7  UNL     1       2.999   0.666   0.905  1.00  0.00           H  
HETATM   56  H8  UNL     1       1.562   1.336  -0.620  1.00  0.00           H  
HETATM   57  H9  UNL     1       1.188   1.169   1.126  1.00  0.00           H  
HETATM   58  H10 UNL     1      -0.842   1.838   1.912  1.00  0.00           H  
HETATM   59  H11 UNL     1       0.031   3.384   1.857  1.00  0.00           H  
HETATM   60  H12 UNL     1      -1.601   3.324   1.170  1.00  0.00           H  
HETATM   61  H13 UNL     1       1.401   3.688  -0.556  1.00  0.00           H  
HETATM   62  H14 UNL     1       0.356   3.126  -1.871  1.00  0.00           H  
HETATM   63  H15 UNL     1      -2.135   4.060  -1.852  1.00  0.00           H  
HETATM   64  H16 UNL     1      -3.440   6.058  -1.351  1.00  0.00           H  
HETATM   65  H17 UNL     1      -2.649   7.765   0.210  1.00  0.00           H  
HETATM   66  H18 UNL     1      -0.460   7.466   1.324  1.00  0.00           H  
HETATM   67  H19 UNL     1       0.885   5.474   0.857  1.00  0.00           H  
HETATM   68  H20 UNL     1      -3.678   1.287  -3.311  1.00  0.00           H  
HETATM   69  H21 UNL     1      -5.563   2.719  -3.688  1.00  0.00           H  
HETATM   70  H22 UNL     1      -7.487   2.785  -2.068  1.00  0.00           H  
HETATM   71  H23 UNL     1      -7.428   1.363  -0.070  1.00  0.00           H  
HETATM   72  H24 UNL     1      -5.504  -0.122   0.354  1.00  0.00           H  
HETATM   73  H25 UNL     1      -1.627  -4.359  -1.201  1.00  0.00           H  
HETATM   74  H26 UNL     1      -3.243  -4.269  -1.906  1.00  0.00           H  
HETATM   75  H27 UNL     1      -6.003  -5.347   1.842  1.00  0.00           H  
HETATM   76  H28 UNL     1      -4.425  -6.238   3.519  1.00  0.00           H  
HETATM   77  H29 UNL     1      -1.993  -6.057   2.990  1.00  0.00           H  
HETATM   78  H30 UNL     1       2.573  -3.326  -0.540  1.00  0.00           H  
HETATM   79  H31 UNL     1       5.005  -3.615  -0.429  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3
CONECT    3    4   52
CONECT    4    5    5    6
CONECT    6    7   53
CONECT    7    8    8   48
CONECT    8    9   54
CONECT    9   10   10   55
CONECT   10   11   47
CONECT   11   12   15   15
CONECT   12   13
CONECT   13   14   14   37
CONECT   14   15   26
CONECT   15   16
CONECT   16   17   56   57
CONECT   17   18   19
CONECT   18   58   59   60
CONECT   19   20   61   62
CONECT   20   21   21   25
CONECT   21   22   63
CONECT   22   23   23   64
CONECT   23   24   65
CONECT   24   25   25   66
CONECT   25   67
CONECT   26   27   27   28
CONECT   28   29   35
CONECT   29   30   30   34
CONECT   30   31   68
CONECT   31   32   32   69
CONECT   32   33   70
CONECT   33   34   34   71
CONECT   34   72
CONECT   35   36   36   37
CONECT   37   38
CONECT   38   39   73   74
CONECT   39   40   40   45
CONECT   40   41   42
CONECT   42   43   43   75
CONECT   43   44   76
CONECT   44   45   45   77
CONECT   45   46
CONECT   47   48   48   78
CONECT   48   79
END

HMDB0258564
     RDKit          3D
Sufugolix
 79 84  0  0  0  0  0  0  0  0999 V2000
   11.2929   -0.6157    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9745   -0.3039    1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1095   -1.2321    0.8816 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199   -0.9699    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600    0.1225    1.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7559   -1.8513    0.3407 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -1.6472    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541   -0.4817    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -0.2918    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -1.2775    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -1.2018   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -2.5943   -0.2993 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -1.8908   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -0.5620   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730   -0.1780   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    1.1896    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0507    2.3601    0.0652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    2.7192    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    3.4099   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970    4.5923   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    4.7594   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    5.9034   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375    6.8691    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    6.6997    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    5.5734    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    0.2149   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    1.4706   -0.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -0.3508   -1.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    0.5021   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    1.2800   -2.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043    2.1045   -2.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6538    2.1448   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6079    1.3365   -0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5305    0.5173   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571   -1.6651   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -2.1455   -1.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517   -2.4779   -0.9646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -3.9210   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593   -4.6018    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088   -4.6997    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4504   -4.3044   -0.4100 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412   -5.2900    1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -5.7909    2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   -5.6867    2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545   -5.0971    1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -5.0884    0.8998 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -2.4895   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -2.6751   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5001   -1.2775    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    0.3471    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6723   -1.1671    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5844   -2.0800    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1351   -2.7534   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.3699    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    0.6661    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625    1.3364   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.1688    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    1.8377    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    3.3845    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010    3.3240    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    3.6883   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    3.1259   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    4.0603   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    6.0584   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    7.7645    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    7.4659    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    5.4737    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785    1.2870   -3.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630    2.7186   -3.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874    2.7850   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4278    1.3628   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5043   -0.1222    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266   -4.3589   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -4.2694   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0031   -5.3469    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254   -6.2379    3.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931   -6.0566    2.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733   -3.3265   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -3.6155   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 10 47  1  0
 47 48  2  0
 48  7  1  0
 15 11  2  0
 25 20  1  0
 34 29  1  0
 45 39  1  0
 37 13  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  6 53  1  0
  8 54  1  0
  9 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 38 73  1  0
 38 74  1  0
 42 75  1  0
 43 76  1  0
 44 77  1  0
 47 78  1  0
 48 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
TAK 013	HMDB
5-(N-Benzyl-N-methylaminomethyl)-1--(2,6-difluorobenzyl)-6-(4-(3-methoxyureido)phenyl)-3-phenylthieno(2,3-D)pyrimidine-2,4(1H,3H)-dione	HMDB
N-[4-(5-{[benzyl(methyl)amino]methyl}-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenyl-1H,2H,3H,4H-thieno[2,3-D]pyrimidin-6-yl)phenyl]-n'-methoxycarbamimidate	HMDB

Chemical Formula

C₃₆H₃₁F₂N₅O₄S

Average Molecular Weight

667.73

Monoisotopic Molecular Weight

667.206481998

IUPAC Name

1-[4-(5-{[benzyl(methyl)amino]methyl}-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-6-yl)phenyl]-3-methoxyurea

Traditional Name

sufugolix

CAS Registry Number

Not Available

SMILES

CONC(=O)NC1=CC=C(C=C1)C1=C(CN(C)CC2=CC=CC=C2)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)

InChI Key

UCQSBGOFELXYIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Thienopyrimidine
Benzylamine
Phenylmethylamine
Fluorobenzene
Halobenzene
Pyrimidone
Aralkylamine
Aryl fluoride
Aryl halide
Pyrimidine
Thiophene
Vinylogous amide
Heteroaromatic compound
Tertiary amine
Urea
Tertiary aliphatic amine
Lactam
Organoheterocyclic compound
Azacycle
Amine
Organohalogen compound
Hydrocarbon derivative
Organofluoride
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258564)

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	5.2	ALOGPS
logP	6.87	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	7.57	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	180.74 m³·mol⁻¹	ChemAxon
Polarizability	68.82 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	237.416	30932474
DeepCCS	[M-H]-	235.429	30932474
DeepCCS	[M-2H]-	268.67	30932474
DeepCCS	[M+Na]+	243.156	30932474
AllCCS	[M+H]+	250.1	32859911
AllCCS	[M+H-H2O]+	249.2	32859911
AllCCS	[M+NH4]+	251.0	32859911
AllCCS	[M+Na]+	251.2	32859911
AllCCS	[M-H]-	206.8	32859911
AllCCS	[M+Na-2H]-	207.7	32859911
AllCCS	[M+HCOO]-	208.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.99 minutes	32390414
Predicted by Siyang on May 30, 2022	16.362 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2884.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	234.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	252.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	165.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	647.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	747.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	156.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1513.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	641.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1856.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	471.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	162.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	171.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sufugolix	CONC(=O)NC1=CC=C(C=C1)C1=C(CN(C)CC2=CC=CC=C2)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=CC=CC=C1	6138.0	Standard polar	33892256
Sufugolix	CONC(=O)NC1=CC=C(C=C1)C1=C(CN(C)CC2=CC=CC=C2)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=CC=CC=C1	4502.2	Standard non polar	33892256
Sufugolix	CONC(=O)NC1=CC=C(C=C1)C1=C(CN(C)CC2=CC=CC=C2)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=CC=CC=C1	5527.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sufugolix,1TMS,isomer #1	CON(C(=O)NC1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C	5381.6	Semi standard non polar	33892256
Sufugolix,1TMS,isomer #1	CON(C(=O)NC1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C	4246.7	Standard non polar	33892256
Sufugolix,1TMS,isomer #1	CON(C(=O)NC1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C	6684.4	Standard polar	33892256
Sufugolix,1TMS,isomer #2	CONC(=O)N(C1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C	5255.5	Semi standard non polar	33892256
Sufugolix,1TMS,isomer #2	CONC(=O)N(C1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C	4128.6	Standard non polar	33892256
Sufugolix,1TMS,isomer #2	CONC(=O)N(C1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C	6415.0	Standard polar	33892256
Sufugolix,2TMS,isomer #1	CON(C(=O)N(C1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C)[Si](C)(C)C	5217.2	Semi standard non polar	33892256
Sufugolix,2TMS,isomer #1	CON(C(=O)N(C1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3973.5	Standard non polar	33892256
Sufugolix,2TMS,isomer #1	CON(C(=O)N(C1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C)[Si](C)(C)C	5981.9	Standard polar	33892256
Sufugolix,1TBDMS,isomer #1	CON(C(=O)NC1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C(C)(C)C	5559.7	Semi standard non polar	33892256
Sufugolix,1TBDMS,isomer #1	CON(C(=O)NC1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C(C)(C)C	4412.0	Standard non polar	33892256
Sufugolix,1TBDMS,isomer #1	CON(C(=O)NC1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C(C)(C)C	6548.8	Standard polar	33892256
Sufugolix,1TBDMS,isomer #2	CONC(=O)N(C1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C(C)(C)C	5444.8	Semi standard non polar	33892256
Sufugolix,1TBDMS,isomer #2	CONC(=O)N(C1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C(C)(C)C	4220.1	Standard non polar	33892256
Sufugolix,1TBDMS,isomer #2	CONC(=O)N(C1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C(C)(C)C	6347.3	Standard polar	33892256
Sufugolix,2TBDMS,isomer #1	CON(C(=O)N(C1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5530.7	Semi standard non polar	33892256
Sufugolix,2TBDMS,isomer #1	CON(C(=O)N(C1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4223.6	Standard non polar	33892256
Sufugolix,2TBDMS,isomer #1	CON(C(=O)N(C1=CC=C(C2=C(CN(C)CC3=CC=CC=C3)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=CC=C2)C3=O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5955.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sufugolix 10V, Positive-QTOF	splash10-014m-6200079000-3e574a0bb0d585bdd4f7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sufugolix 20V, Positive-QTOF	splash10-0006-9300053000-be0d0e38c8d5a1af0ab4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sufugolix 40V, Positive-QTOF	splash10-004l-8900100000-98f3a9c637c29194960d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sufugolix 10V, Negative-QTOF	splash10-01bd-6004049000-1bc7515c59c53d55fe9d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sufugolix 20V, Negative-QTOF	splash10-006w-9101022000-63386d390bb89efd3cb1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sufugolix 40V, Negative-QTOF	splash10-006x-9121210000-48d35345789142fc6898	2017-07-26	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

DB06494

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2302081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sufugolix

METLIN ID

Not Available

PubChem Compound

3038517

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 Sufugolix (HMDB0258564)

MOL for HMDB0258564 (Sufugolix)

3D MOL for HMDB0258564 (Sufugolix)

3D SDF for HMDB0258564 (Sufugolix)

3D-SDF for HMDB0258564 (Sufugolix)

PDB for HMDB0258564 (Sufugolix)

3D PDB for HMDB0258564 (Sufugolix)

SMILES for HMDB0258564 (Sufugolix)

INCHI for HMDB0258564 (Sufugolix)

Structure for HMDB0258564 (Sufugolix)

3D Structure for HMDB0258564 (Sufugolix)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra