
 raloxifene

 61 65  0  0  0  0  0  0  0  0999 V2000
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    2.0270   -7.1477    6.0629 C   0  0  0  0  0
    2.6680   -8.1527    5.7600 O   0  0  0  0  0
    1.4658   -6.9476    7.4126 C   0  0  0  0  0
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    0.0055   -6.2035    9.4057 S   0  0  0  0  0
    1.3855   -7.1405    9.7729 C   0  0  0  0  0
    2.0839   -7.4977    8.6171 C   0  0  0  0  0
    3.2443   -8.3016    8.7861 C   0  0  0  0  0
    3.6554   -8.7271   10.0541 C   0  0  0  0  0
    2.9355   -8.3412   11.1697 C   0  0  0  0  0
    1.8067   -7.5406   11.0554 C   0  0  0  0  0
    3.3008   -8.7383   12.4231 O   0  0  0  0  0
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   -2.2835   -5.9417    4.9454 C   0  0  0  0  0
   -2.7205   -4.6375    5.1373 C   0  0  0  0  0
   -2.2153   -3.8651    6.1762 C   0  0  0  0  0
   -1.2415   -4.4052    7.0226 C   0  0  0  0  0
   -3.6580   -4.1486    4.2778 O   0  0  0  0  0
   -0.7422    2.8322    0.4493 H   0  0  0  0  0
    0.3684    2.1459   -0.7338 H   0  0  0  0  0
    1.2156    2.0549    1.6458 H   0  0  0  0  0
    1.1612    0.4813    0.8665 H   0  0  0  0  0
    0.2146    0.4013    3.1922 H   0  0  0  0  0
   -0.9199    1.6462    2.7930 H   0  0  0  0  0
   -2.9292   -0.3413    0.4700 H   0  0  0  0  0
   -2.7905    1.2083    1.2607 H   0  0  0  0  0
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   -2.0558    1.4625   -1.0412 H   0  0  0  0  0
   -0.1633   -1.4004    0.6010 H   0  0  0  0  0
   -1.6101   -2.1686    1.2044 H   0  0  0  0  0
   -0.6369   -2.3467    3.4667 H   0  0  0  0  0
    0.8732   -1.5735    2.8679 H   0  0  0  0  0
    1.5283   -2.7801    4.5935 H   0  0  0  0  0
    2.2140   -4.4075    6.2694 H   0  0  0  0  0
    1.4541   -7.6154    3.4796 H   0  0  0  0  0
    0.7521   -5.9570    1.7801 H   0  0  0  0  0
    3.8182   -8.6164    7.9155 H   0  0  0  0  0
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   -2.6839   -6.5331    4.1274 H   0  0  0  0  0
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   -0.8456   -3.7837    7.8227 H   0  0  0  0  0
   -3.8544   -3.2281    4.5175 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
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  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
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 34 61  1  0  0  0
M  END

>  <Chemical Name>
raloxifene

>  <PubChem CID>
5035

>  <Formula>
C28H27NO4S

>  <Molecular Weight>
473.587000

>  <IUPAC Name>
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O

>  <Isomeric SMILES>
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O

>  <InChI Std. ID>
InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

>  <InChI Key>
GZUITABIAKMVPG-UHFFFAOYSA-N

