
 Sufugolix

 79 84  0  0  0  0  0  0  0  0999 V2000
    2.3243    2.8744   -1.1823 C   0  0  0  0  0
    3.5301    2.8192   -0.3515 N   0  0  0  0  0
    3.4526    3.8519    0.7017 C   0  0  0  0  0
    4.7818    4.4936    1.0311 C   0  0  0  0  0
    5.3422    5.4443    0.1652 C   0  0  0  0  0
    6.5360    6.0906    0.4941 C   0  0  0  0  0
    7.1932    5.7780    1.6824 C   0  0  0  0  0
    6.6553    4.8250    2.5434 C   0  0  0  0  0
    5.4485    4.1981    2.2264 C   0  0  0  0  0
    3.6761    1.4581    0.2121 C   0  0  0  0  0
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    5.8649    0.8018    1.4588 C   0  0  0  0  0
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    5.6152    0.9394   -2.2719 C   0  0  0  0  0
    4.4837    0.5449   -2.5593 O   0  0  0  0  0
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    6.3170    1.4467   -4.6044 C   0  0  0  0  0
    4.9855    1.5995   -5.0455 C   0  0  0  0  0
    4.6495    1.7966   -6.3946 C   0  0  0  0  0
    5.6413    1.8873   -7.3564 C   0  0  0  0  0
    6.9659    1.8143   -6.9584 C   0  0  0  0  0
    7.2929    1.6163   -5.6067 C   0  0  0  0  0
    5.4360    0.5990    2.8639 C   0  0  0  0  0
    4.1949    0.0268    3.1788 C   0  0  0  0  0
    3.7499   -0.0642    4.5074 C   0  0  0  0  0
    4.5468    0.3976    5.5552 C   0  0  0  0  0
    5.8252    0.8653    5.2629 C   0  0  0  0  0
    6.2570    0.9757    3.9378 C   0  0  0  0  0
    4.0418    0.3161    6.8651 N   0  0  0  0  0
    4.4916    0.8907    8.0180 C   0  0  0  0  0
    4.2274    0.3835    9.1046 O   0  0  0  0  0
    5.1825    2.0684    7.9735 N   0  0  0  0  0
    4.7314    2.9903    6.9893 O   0  0  0  0  0
    4.2175    4.1594    7.6176 C   0  0  0  0  0
    2.3763    2.1462   -1.9990 H   0  0  0  0  0
    2.2320    3.8565   -1.6601 H   0  0  0  0  0
    1.4150    2.6814   -0.6020 H   0  0  0  0  0
    2.9677    3.4778    1.6135 H   0  0  0  0  0
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    4.8362    5.6972   -0.7637 H   0  0  0  0  0
    6.9480    6.8405   -0.1748 H   0  0  0  0  0
    8.1218    6.2798    1.9380 H   0  0  0  0  0
    7.1675    4.5732    3.4685 H   0  0  0  0  0
    5.0273    3.4802    2.9241 H   0  0  0  0  0
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    3.1548    1.3877    1.1689 H   0  0  0  0  0
   10.4063    0.8040   -1.8897 H   0  0  0  0  0
    9.9909    0.5326   -0.2294 H   0  0  0  0  0
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   11.0331    6.3562   -0.1054 H   0  0  0  0  0
   10.7301    5.5484   -2.4465 H   0  0  0  0  0
    4.1390    1.5818   -4.3678 H   0  0  0  0  0
    3.6036    1.8784   -6.6809 H   0  0  0  0  0
    5.3858    2.0314   -8.4022 H   0  0  0  0  0
    7.7616    1.9109   -7.6931 H   0  0  0  0  0
    8.3569    1.6128   -5.3968 H   0  0  0  0  0
    3.5450   -0.3578    2.3977 H   0  0  0  0  0
    2.7605   -0.4709    4.7018 H   0  0  0  0  0
    6.5157    1.1536    6.0484 H   0  0  0  0  0
    7.2512    1.3842    3.7717 H   0  0  0  0  0
    3.2884   -0.3393    7.0254 H   0  0  0  0  0
    5.3750    2.4535    8.8914 H   0  0  0  0  0
    3.5094    4.6305    6.9306 H   0  0  0  0  0
    5.0348    4.8567    7.8194 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Sufugolix

>  <PubChem CID>
3038517

>  <Formula>
C36H31F2N5O4S

>  <Molecular Weight>
667.732000

>  <IUPAC Name>
1-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(CC1=CC=CC=C1)CC2=C(SC3=C2C(=O)N(C(=O)N3CC4=C(C=CC=C4F)F)C5=CC=CC=C5)C6=CC=C(C=C6)NC(=O)NOC

>  <Isomeric SMILES>
CN(CC1=CC=CC=C1)CC2=C(SC3=C2C(=O)N(C(=O)N3CC4=C(C=CC=C4F)F)C5=CC=CC=C5)C6=CC=C(C=C6)NC(=O)NOC

>  <InChI Std. ID>
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

