
 CHEMBL94141

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.9781    0.7506    1.9582 C   0  0  0  0  0
    3.7213    0.7591    0.6511 C   0  0  0  0  0
    4.5917    1.8469    0.4286 C   0  0  0  0  0
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    2.7036   -1.4889   -0.2627 C   0  0  0  0  0
    2.6464   -2.1763    1.1156 C   0  0  0  0  0
    2.0783   -3.5918    1.0761 C   0  0  0  0  0
    2.1015   -4.2039    2.4453 C   0  0  0  0  0
    3.0185   -4.8439    2.9295 O   0  0  0  0  0
    0.9804   -3.9520    3.1444 O   0  0  0  0  0
    1.3959   -1.0695   -0.6727 O   0  0  0  0  0
    0.6263   -1.8153   -1.5239 C   0  0  0  0  0
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    0.9405   -3.0960   -1.9889 C   0  0  0  0  0
    0.2672   -5.1052   -3.1446 O   0  0  0  0  0
    0.3605   -6.0312   -2.0465 C   0  0  0  0  0
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   -0.9694    0.0787   -1.4758 C   0  0  0  0  0
   -1.3126    1.1378   -1.1471 N   0  0  0  0  0
    3.0540    1.7165    2.4706 H   0  0  0  0  0
    3.3994   -0.0010    2.6322 H   0  0  0  0  0
    1.9111    0.5739    1.7957 H   0  0  0  0  0
    4.7166    2.6123    1.1932 H   0  0  0  0  0
    5.9391    2.8458   -0.9205 H   0  0  0  0  0
    5.6507    1.1589   -2.7146 H   0  0  0  0  0
    4.1823   -0.7719   -2.3687 H   0  0  0  0  0
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    2.0063   -1.6100    1.7983 H   0  0  0  0  0
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    1.1294   -4.3819    4.0130 H   0  0  0  0  0
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    1.8856   -3.5747   -1.7683 H   0  0  0  0  0
    0.7880   -5.5769   -1.1436 H   0  0  0  0  0
    1.0721   -6.8067   -2.3550 H   0  0  0  0  0
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   -3.9551   -6.7075   -0.1374 H   0  0  0  0  0
   -1.8555   -5.1428   -0.3551 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3 33  1  0  0  0
  4  5  2  0  0  0
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  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL94141

>  <PubChem CID>
10669120

>  <Formula>
C23H21NO4S

>  <Molecular Weight>
407.484000

>  <IUPAC Name>
(4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1C(CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CSC=C3)C#N

>  <Isomeric SMILES>
CC1=CC=CC=C1[C@H](CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CSC=C3)C#N

>  <InChI Std. ID>
InChI=1S/C23H21NO4S/c1-16-4-2-3-5-20(16)21(8-9-23(25)26)28-22-12-19(7-6-18(22)13-24)27-14-17-10-11-29-15-17/h2-7,10-12,15,21H,8-9,14H2,1H3,(H,25,26)/t21-/m0/s1

>  <InChI Key>
ARDXPWJWTGZJGO-NRFANRHFSA-N

