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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:13:38 UTC

Update Date

2021-09-24 20:13:38 UTC

HMDB ID

HMDB0304861

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Relugolix

Description

Relugolix 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 very few articles have been published on Relugolix.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310201622542D          

 44 48  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
    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
    4.7812   -0.2854    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
    5.4957    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.1896    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 36  1  0  0  0  0
  9 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
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0304861
     RDKit          3D
Relugolix
 71 75  0  0  0  0  0  0  0  0999 V2000
   10.2691   -0.0619    2.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4346   -0.2887    0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4844   -0.3005   -0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133   -0.0961    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    0.1367    1.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423   -0.1179   -0.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736    0.0880   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    0.7635    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012    0.8788    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    0.3185   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    0.1874   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.0224    1.2904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.2821    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -0.1934   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.0569   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    0.4507   -2.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.3169   -3.6060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -1.1419   -4.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    0.0584   -4.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -0.3909   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -0.3246   -2.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -0.6464   -0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -0.7836   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -1.9752   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716   -1.9977   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145   -0.9099   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329   -0.8950   -1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4019    0.2526   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225    0.2574   -0.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776    0.2728   -0.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -0.7325    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814   -0.9771    1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -0.5497    1.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -0.6337    3.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    0.4671    3.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988    0.0299    4.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -1.2523    5.0762 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.8944    4.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    2.1892    4.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864    2.6495    3.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    1.7447    3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    2.1293    2.3827 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -0.3482   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -0.4615   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1914   -0.4050    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4357   -0.6791    2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0974    0.9872    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7894   -0.5137   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789   -0.3081   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8253    1.1578    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    1.4115    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    1.3240   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    1.2025   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -0.6456   -4.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -1.8450   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -1.8711   -4.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    1.0130   -4.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.0990   -5.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -0.6829   -4.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -2.8240   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9825   -2.9141   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7257    1.0907   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0955    0.0243    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9362    0.5989   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.6007    3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -0.2873    3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145    0.5814    5.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230    2.8704    4.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329    3.6258    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -0.7986   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270   -1.0198   -2.5069 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
 14 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 22 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 10 43  1  0
 43 44  2  0
 44  7  1  0
 15 11  2  0
 30 23  1  0
 41 35  1  0
 33 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  6 49  1  0
  8 50  1  0
  9 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 24 60  1  0
 25 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 34 65  1  0
 34 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 43 70  1  0
 44 71  1  0
M  END


  Mrv1652310201622542D          

 44 48  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
    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
    4.7812   -0.2854    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
    5.4957    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    2.1896    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 36  1  0  0  0  0
  9 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
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304861

> <DATABASE_NAME>
hmdb

> <SMILES>
CONC(=O)NC1=CC=C(C=C1)C1=C(CN(C)C)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=CC=C(OC)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)

> <INCHI_KEY>
AOMXMOCNKJTRQP-UHFFFAOYSA-N

> <FORMULA>
C29H27F2N7O5S

> <MOLECULAR_WEIGHT>
623.64

> <EXACT_MASS>
623.176244497

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
62.626613682656746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.936099431225753

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.28401721784411

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.073927215986501

> <JCHEM_PKA_STRONGEST_BASIC>
7.690019373512626

> <JCHEM_POLAR_SURFACE_AREA>
129.23000000000002

> <JCHEM_REFRACTIVITY>
160.92359999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl}phenyl)-3-methoxyurea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304861
     RDKit          3D
Relugolix
 71 75  0  0  0  0  0  0  0  0999 V2000
   10.2691   -0.0619    2.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4346   -0.2887    0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4844   -0.3005   -0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133   -0.0961    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    0.1367    1.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423   -0.1179   -0.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736    0.0880   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    0.7635    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012    0.8788    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    0.3185   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    0.1874   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.0224    1.2904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.2821    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -0.1934   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.0569   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    0.4507   -2.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.3169   -3.6060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -1.1419   -4.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    0.0584   -4.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -0.3909   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -0.3246   -2.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -0.6464   -0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -0.7836   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -1.9752   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716   -1.9977   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145   -0.9099   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329   -0.8950   -1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4019    0.2526   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225    0.2574   -0.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776    0.2728   -0.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -0.7325    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814   -0.9771    1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -0.5497    1.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -0.6337    3.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    0.4671    3.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988    0.0299    4.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -1.2523    5.0762 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.8944    4.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    2.1892    4.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864    2.6495    3.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    1.7447    3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    2.1293    2.3827 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -0.3482   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -0.4615   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1914   -0.4050    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4357   -0.6791    2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0974    0.9872    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7894   -0.5137   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789   -0.3081   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8253    1.1578    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    1.4115    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    1.3240   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    1.2025   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -0.6456   -4.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -1.8450   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -1.8711   -4.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    1.0130   -4.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.0990   -5.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -0.6829   -4.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -2.8240   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9825   -2.9141   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7257    1.0907   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0955    0.0243    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9362    0.5989   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.6007    3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -0.2873    3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145    0.5814    5.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230    2.8704    4.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329    3.6258    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -0.7986   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270   -1.0198   -2.5069 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
 14 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 22 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 10 43  1  0
 43 44  2  0
 44  7  1  0
 15 11  2  0
 30 23  1  0
 41 35  1  0
 33 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  6 49  1  0
  8 50  1  0
  9 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 24 60  1  0
 25 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 34 65  1  0
 34 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 43 70  1  0
 44 71  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         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       1.650   1.408   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       2.126  -2.549   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.940  -1.303   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.940   1.365   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -7.250   0.031   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -8.020   1.365   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.560   1.365   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   35  F   UNK     0       4.924  -7.463   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0       8.496  -3.137   0.000  0.00  0.00           F+0
HETATM   37  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.259   1.777   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       8.925   2.547   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       7.591   1.777   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      11.592   2.547   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.592   4.087   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   37                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   28                                                  
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    5   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   12   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   30                                                            
CONECT   37    9   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   40   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0304861
HETATM    1  C1  UNL     1      10.269  -0.062   2.137  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.435  -0.289   0.829  1.00  0.00           O  
HETATM    3  N1  UNL     1       9.484  -0.300  -0.052  1.00  0.00           N  
HETATM    4  C2  UNL     1       8.113  -0.096   0.130  1.00  0.00           C  
HETATM    5  O2  UNL     1       7.770   0.137   1.376  1.00  0.00           O  
HETATM    6  N2  UNL     1       7.142  -0.118  -0.870  1.00  0.00           N  
HETATM    7  C3  UNL     1       5.774   0.088  -0.714  1.00  0.00           C  
HETATM    8  C4  UNL     1       5.155   0.764   0.340  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.801   0.879   0.433  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.945   0.319  -0.535  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.512   0.187  -0.282  1.00  0.00           C  
HETATM   12  S1  UNL     1       0.901  -0.022   1.290  1.00  0.00           S  
HETATM   13  C8  UNL     1      -0.729  -0.282   0.902  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.777  -0.193  -0.451  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.414   0.057  -1.107  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.597   0.451  -2.536  1.00  0.00           C  
HETATM   17  N3  UNL     1       0.401  -0.317  -3.606  1.00  0.00           N  
HETATM   18  C12 UNL     1      -0.476  -1.142  -4.213  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.470   0.058  -4.660  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.088  -0.391  -0.943  1.00  0.00           C  
HETATM   21  O3  UNL     1      -2.366  -0.325  -2.170  1.00  0.00           O  
HETATM   22  N4  UNL     1      -3.113  -0.646  -0.146  1.00  0.00           N  
HETATM   23  C15 UNL     1      -4.478  -0.784  -0.528  1.00  0.00           C  
HETATM   24  C16 UNL     1      -5.073  -1.975  -0.959  1.00  0.00           C  
HETATM   25  C17 UNL     1      -6.472  -1.998  -1.133  1.00  0.00           C  
HETATM   26  C18 UNL     1      -7.215  -0.910  -0.902  1.00  0.00           C  
HETATM   27  O4  UNL     1      -8.633  -0.895  -1.068  1.00  0.00           O  
HETATM   28  C19 UNL     1      -9.402   0.253  -0.811  1.00  0.00           C  
HETATM   29  N5  UNL     1      -6.623   0.257  -0.489  1.00  0.00           N  
HETATM   30  N6  UNL     1      -5.278   0.273  -0.315  1.00  0.00           N  
HETATM   31  C20 UNL     1      -2.955  -0.733   1.219  1.00  0.00           C  
HETATM   32  O5  UNL     1      -3.981  -0.977   1.957  1.00  0.00           O  
HETATM   33  N7  UNL     1      -1.790  -0.550   1.741  1.00  0.00           N  
HETATM   34  C21 UNL     1      -1.464  -0.634   3.191  1.00  0.00           C  
HETATM   35  C22 UNL     1      -2.377   0.467   3.725  1.00  0.00           C  
HETATM   36  C23 UNL     1      -3.399   0.030   4.569  1.00  0.00           C  
HETATM   37  F1  UNL     1      -3.354  -1.252   5.076  1.00  0.00           F  
HETATM   38  C24 UNL     1      -4.416   0.894   4.879  1.00  0.00           C  
HETATM   39  C25 UNL     1      -4.395   2.189   4.347  1.00  0.00           C  
HETATM   40  C26 UNL     1      -3.386   2.650   3.512  1.00  0.00           C  
HETATM   41  C27 UNL     1      -2.356   1.745   3.202  1.00  0.00           C  
HETATM   42  F2  UNL     1      -1.357   2.129   2.383  1.00  0.00           F  
HETATM   43  C28 UNL     1       3.547  -0.348  -1.593  1.00  0.00           C  
HETATM   44  C29 UNL     1       4.905  -0.461  -1.680  1.00  0.00           C  
HETATM   45  H1  UNL     1      11.191  -0.405   2.725  1.00  0.00           H  
HETATM   46  H2  UNL     1       9.436  -0.679   2.572  1.00  0.00           H  
HETATM   47  H3  UNL     1      10.097   0.987   2.424  1.00  0.00           H  
HETATM   48  H4  UNL     1       9.789  -0.514  -1.067  1.00  0.00           H  
HETATM   49  H5  UNL     1       7.479  -0.308  -1.862  1.00  0.00           H  
HETATM   50  H6  UNL     1       5.825   1.158   1.077  1.00  0.00           H  
HETATM   51  H7  UNL     1       3.358   1.412   1.273  1.00  0.00           H  
HETATM   52  H8  UNL     1      -0.249   1.324  -2.673  1.00  0.00           H  
HETATM   53  H9  UNL     1       1.482   1.203  -2.637  1.00  0.00           H  
HETATM   54  H10 UNL     1      -1.247  -0.646  -4.871  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.016  -1.845  -3.510  1.00  0.00           H  
HETATM   56  H12 UNL     1       0.095  -1.871  -4.909  1.00  0.00           H  
HETATM   57  H13 UNL     1       1.860   1.013  -4.305  1.00  0.00           H  
HETATM   58  H14 UNL     1       0.919   0.099  -5.598  1.00  0.00           H  
HETATM   59  H15 UNL     1       2.252  -0.683  -4.591  1.00  0.00           H  
HETATM   60  H16 UNL     1      -4.442  -2.824  -1.137  1.00  0.00           H  
HETATM   61  H17 UNL     1      -6.983  -2.914  -1.457  1.00  0.00           H  
HETATM   62  H18 UNL     1      -8.726   1.091  -0.509  1.00  0.00           H  
HETATM   63  H19 UNL     1     -10.095   0.024   0.002  1.00  0.00           H  
HETATM   64  H20 UNL     1      -9.936   0.599  -1.742  1.00  0.00           H  
HETATM   65  H21 UNL     1      -1.790  -1.601   3.545  1.00  0.00           H  
HETATM   66  H22 UNL     1      -0.452  -0.287   3.384  1.00  0.00           H  
HETATM   67  H23 UNL     1      -5.215   0.581   5.525  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.223   2.870   4.606  1.00  0.00           H  
HETATM   69  H25 UNL     1      -3.333   3.626   3.098  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.913  -0.799  -2.338  1.00  0.00           H  
HETATM   71  H27 UNL     1       5.327  -1.020  -2.507  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4   48
CONECT    4    5    5    6
CONECT    6    7   49
CONECT    7    8    8   44
CONECT    8    9   50
CONECT    9   10   10   51
CONECT   10   11   43
CONECT   11   12   15   15
CONECT   12   13
CONECT   13   14   14   33
CONECT   14   15   20
CONECT   15   16
CONECT   16   17   52   53
CONECT   17   18   19
CONECT   18   54   55   56
CONECT   19   57   58   59
CONECT   20   21   21   22
CONECT   22   23   31
CONECT   23   24   24   30
CONECT   24   25   60
CONECT   25   26   26   61
CONECT   26   27   29
CONECT   27   28
CONECT   28   62   63   64
CONECT   29   30   30
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   35   65   66
CONECT   35   36   36   41
CONECT   36   37   38
CONECT   38   39   39   67
CONECT   39   40   68
CONECT   40   41   41   69
CONECT   41   42
CONECT   43   44   44   70
CONECT   44   71
END

HMDB0304861
     RDKit          3D
Relugolix
 71 75  0  0  0  0  0  0  0  0999 V2000
   10.2691   -0.0619    2.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4346   -0.2887    0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4844   -0.3005   -0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133   -0.0961    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    0.1367    1.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423   -0.1179   -0.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736    0.0880   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    0.7635    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012    0.8788    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    0.3185   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    0.1874   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.0224    1.2904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -0.2821    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -0.1934   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.0569   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    0.4507   -2.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.3169   -3.6060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -1.1419   -4.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    0.0584   -4.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -0.3909   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -0.3246   -2.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -0.6464   -0.1457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -0.7836   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -1.9752   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716   -1.9977   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145   -0.9099   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6329   -0.8950   -1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4019    0.2526   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225    0.2574   -0.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776    0.2728   -0.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -0.7325    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814   -0.9771    1.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -0.5497    1.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -0.6337    3.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    0.4671    3.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988    0.0299    4.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -1.2523    5.0762 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.8944    4.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    2.1892    4.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864    2.6495    3.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    1.7447    3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    2.1293    2.3827 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -0.3482   -1.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -0.4615   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1914   -0.4050    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4357   -0.6791    2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0974    0.9872    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7894   -0.5137   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4789   -0.3081   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8253    1.1578    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    1.4115    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    1.3240   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    1.2025   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -0.6456   -4.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -1.8450   -3.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -1.8711   -4.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    1.0130   -4.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.0990   -5.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519   -0.6829   -4.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -2.8240   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9825   -2.9141   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7257    1.0907   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0955    0.0243    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9362    0.5989   -1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.6007    3.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -0.2873    3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145    0.5814    5.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230    2.8704    4.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329    3.6258    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -0.7986   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3270   -1.0198   -2.5069 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
 14 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 22 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 10 43  1  0
 43 44  2  0
 44  7  1  0
 15 11  2  0
 30 23  1  0
 41 35  1  0
 33 13  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  6 49  1  0
  8 50  1  0
  9 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 24 60  1  0
 25 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
 34 65  1  0
 34 66  1  0
 38 67  1  0
 39 68  1  0
 40 69  1  0
 43 70  1  0
 44 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
TAK 385	MeSH
TAK-385	MeSH
1-(4-(1-(2,6-Difluorobenzyl)-5-((dimethylamino)methyl)-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno(2,3-D)pyrimidin-6-yl)phenyl)-3-methoxyurea	MeSH
N-(4-{1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1H,2H,3H,4H-thieno[2,3-D]pyrimidin-6-yl}phenyl)-n'-methoxycarbamimidate	Generator

Chemical Formula

C₂₉H₂₇F₂N₇O₅S

Average Molecular Weight

623.64

Monoisotopic Molecular Weight

623.176244497

IUPAC Name

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

Traditional Name

1-(4-{1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl}phenyl)-3-methoxyurea

CAS Registry Number

Not Available

SMILES

CONC(=O)NC1=CC=C(C=C1)C1=C(CN(C)C)C2=C(S1)N(CC1=C(F)C=CC=C1F)C(=O)N(C2=O)C1=CC=C(OC)N=N1

InChI Identifier

InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)

InChI Key

AOMXMOCNKJTRQP-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
Alkyl aryl ether
Fluorobenzene
Halobenzene
Pyrimidone
Aralkylamine
Aryl fluoride
Aryl halide
Pyridazine
Pyrimidine
Thiophene
Heteroaromatic compound
Vinylogous amide
Tertiary amine
Urea
Tertiary aliphatic amine
Lactam
Azacycle
Organoheterocyclic compound
Ether
Organic nitrogen compound
Hydrocarbon derivative
Organohalogen compound
Organic oxide
Organic oxygen compound
Organofluoride
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	3.16	ALOGPS
logP	3.94	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	7.69	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	129.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	160.92 m³·mol⁻¹	ChemAxon
Polarizability	62.63 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
AllCCS	[M+H]+	238.747	32859911
AllCCS	[M+H-H2O]+	237.583	32859911
AllCCS	[M+Na]+	240.084	32859911
AllCCS	[M+NH4]+	239.79	32859911
AllCCS	[M-H]-	227.113	32859911
AllCCS	[M+Na-2H]-	228.484	32859911
AllCCS	[M+HCOO]-	230.136	32859911
DeepCCS	[M+H]+	232.655	30932474
DeepCCS	[M-H]-	230.76	30932474
DeepCCS	[M-2H]-	264.0	30932474
DeepCCS	[M+Na]+	238.328	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Relugolix,1TMS,isomer #1	COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1	5016.6	Semi standard non polar	33892256
Relugolix,1TMS,isomer #1	COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1	4466.3	Standard non polar	33892256
Relugolix,1TMS,isomer #1	COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1	6657.9	Standard polar	33892256
Relugolix,1TMS,isomer #2	CONC(=O)N(C1=CC=C(C2=C(CN(C)C)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=C(OC)N=N2)C3=O)C=C1)[Si](C)(C)C	4894.4	Semi standard non polar	33892256
Relugolix,1TMS,isomer #2	CONC(=O)N(C1=CC=C(C2=C(CN(C)C)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=C(OC)N=N2)C3=O)C=C1)[Si](C)(C)C	4329.7	Standard non polar	33892256
Relugolix,1TMS,isomer #2	CONC(=O)N(C1=CC=C(C2=C(CN(C)C)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=C(OC)N=N2)C3=O)C=C1)[Si](C)(C)C	6351.9	Standard polar	33892256
Relugolix,2TMS,isomer #1	COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(N(C(=O)N(OC)[Si](C)(C)C)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1	4819.6	Semi standard non polar	33892256
Relugolix,2TMS,isomer #1	COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(N(C(=O)N(OC)[Si](C)(C)C)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1	4253.6	Standard non polar	33892256
Relugolix,2TMS,isomer #1	COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(N(C(=O)N(OC)[Si](C)(C)C)[Si](C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1	5865.4	Standard polar	33892256
Relugolix,1TBDMS,isomer #1	COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C(C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1	5189.3	Semi standard non polar	33892256
Relugolix,1TBDMS,isomer #1	COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C(C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1	4589.8	Standard non polar	33892256
Relugolix,1TBDMS,isomer #1	COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(NC(=O)N(OC)[Si](C)(C)C(C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1	6519.1	Standard polar	33892256
Relugolix,1TBDMS,isomer #2	CONC(=O)N(C1=CC=C(C2=C(CN(C)C)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=C(OC)N=N2)C3=O)C=C1)[Si](C)(C)C(C)(C)C	5071.2	Semi standard non polar	33892256
Relugolix,1TBDMS,isomer #2	CONC(=O)N(C1=CC=C(C2=C(CN(C)C)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=C(OC)N=N2)C3=O)C=C1)[Si](C)(C)C(C)(C)C	4429.8	Standard non polar	33892256
Relugolix,1TBDMS,isomer #2	CONC(=O)N(C1=CC=C(C2=C(CN(C)C)C3=C(S2)N(CC2=C(F)C=CC=C2F)C(=O)N(C2=CC=C(OC)N=N2)C3=O)C=C1)[Si](C)(C)C(C)(C)C	6287.0	Standard polar	33892256
Relugolix,2TBDMS,isomer #1	COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(N(C(=O)N(OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1	5143.7	Semi standard non polar	33892256
Relugolix,2TBDMS,isomer #1	COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(N(C(=O)N(OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1	4441.3	Standard non polar	33892256
Relugolix,2TBDMS,isomer #1	COC1=CC=C(N2C(=O)C3=C(SC(C4=CC=C(N(C(=O)N(OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C4)=C3CN(C)C)N(CC3=C(F)C=CC=C3F)C2=O)N=N1	5851.8	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 - Relugolix 10V, Positive-QTOF	splash10-00fu-2100196000-fed7f82dbb4d16f3286f	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Relugolix 20V, Positive-QTOF	splash10-004l-3200190000-85d6d6d594c49dc07590	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Relugolix 40V, Positive-QTOF	splash10-004i-1900210000-0d544612e4e143cb181d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Relugolix 10V, Negative-QTOF	splash10-00di-9004177000-6f42e85a7039a9f170ab	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Relugolix 20V, Negative-QTOF	splash10-0005-8000090000-84226f556138a3612d96	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Relugolix 40V, Negative-QTOF	splash10-00dl-9000320000-5cffa21e3e8dfa2d16c5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Relugolix 10V, Positive-QTOF	splash10-00di-0000019000-8742beb9846948ce9642	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Relugolix 20V, Positive-QTOF	splash10-00bc-0000093000-d245f170b5f3e8879fd8	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Relugolix 40V, Positive-QTOF	splash10-006t-0001391000-6525c10ef01b74fb7b6c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Relugolix 10V, Negative-QTOF	splash10-00di-0000029000-e7ea14ad3bd15f0533ea	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Relugolix 20V, Negative-QTOF	splash10-0a6s-0000090000-0ff5b2fc4a14a1fc0998	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Relugolix 40V, Negative-QTOF	splash10-000i-1000890000-f084b5d3dfb8d48b746d	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11853

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8524431

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

Not Available

Showing metabocard for Relugolix (HMDB0304861)

MOL for HMDB0304861 (Relugolix)

3D MOL for HMDB0304861 (Relugolix)

3D SDF for HMDB0304861 (Relugolix)

3D-SDF for HMDB0304861 (Relugolix)

PDB for HMDB0304861 (Relugolix)

3D PDB for HMDB0304861 (Relugolix)

SMILES for HMDB0304861 (Relugolix)

INCHI for HMDB0304861 (Relugolix)

Structure for HMDB0304861 (Relugolix)

3D Structure for HMDB0304861 (Relugolix)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra