
 CHEMBL355413

 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.3341   -4.9438    1.8427 C   0  0  0  0  0
    0.7823   -4.6406    2.7047 O   0  0  0  0  0
    1.5779   -3.9390    1.8547 C   0  0  0  0  0
    1.0261   -3.8138    0.6029 C   0  0  0  0  0
   -0.1903   -4.4137    0.5083 O   0  0  0  0  0
    1.6768   -3.1519   -0.4164 C   0  0  0  0  0
    2.9419   -2.5979   -0.1515 C   0  0  0  0  0
    3.4856   -2.7112    1.1497 C   0  0  0  0  0
    2.8048   -3.3961    2.1618 C   0  0  0  0  0
    3.6755   -1.9089   -1.2836 C   0  0  0  0  0
    4.9663   -1.4027   -0.9339 O   0  0  0  0  0
    6.0466   -2.2138   -1.1535 C   0  0  0  0  0
    7.2564   -1.5321   -1.3318 C   0  0  0  0  0
    8.4581   -2.2226   -1.5168 C   0  0  0  0  0
    8.4361   -3.6273   -1.4800 C   0  0  0  0  0
    7.2248   -4.3098   -1.2924 C   0  0  0  0  0
    6.0305   -3.6048   -1.1361 C   0  0  0  0  0
    9.6418   -4.3984   -1.6183 C   0  0  0  0  0
   10.5876   -5.0607   -1.7234 N   0  0  0  0  0
    9.6831   -1.6465   -1.7144 O   0  0  0  0  0
    9.8214   -0.2341   -1.8902 C   0  0  0  0  0
   10.6057    0.2951   -0.6984 C   0  0  0  0  0
   12.0063    0.3649   -0.6742 C   0  0  0  0  0
   12.6778    0.8504    0.4514 C   0  0  0  0  0
   11.9631    1.2432    1.5803 C   0  0  0  0  0
   10.5753    1.1449    1.5894 C   0  0  0  0  0
    9.9025    0.6726    0.4613 C   0  0  0  0  0
   10.4159    0.0512   -3.2767 C   0  0  0  0  0
   11.3197    0.8152   -3.5778 O   0  0  0  0  0
    9.7420   -0.5840   -4.2686 O   0  0  0  0  0
   -0.4400   -6.0327    1.7755 H   0  0  0  0  0
   -1.2444   -4.5281    2.2895 H   0  0  0  0  0
    1.2160   -3.0739   -1.3959 H   0  0  0  0  0
    4.4563   -2.2753    1.3806 H   0  0  0  0  0
    3.2302   -3.4995    3.1536 H   0  0  0  0  0
    3.0814   -1.0346   -1.5765 H   0  0  0  0  0
    3.7323   -2.5600   -2.1657 H   0  0  0  0  0
    7.2005   -0.4504   -1.3092 H   0  0  0  0  0
    7.2078   -5.3982   -1.2525 H   0  0  0  0  0
    5.1173   -4.1670   -0.9663 H   0  0  0  0  0
    8.8751    0.3129   -1.9223 H   0  0  0  0  0
   12.5988    0.0506   -1.5311 H   0  0  0  0  0
   13.7628    0.9177    0.4457 H   0  0  0  0  0
   12.4889    1.6167    2.4548 H   0  0  0  0  0
   10.0156    1.4322    2.4757 H   0  0  0  0  0
    8.8181    0.5938    0.4990 H   0  0  0  0  0
   10.1992   -0.2951   -5.0863 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 35  1  0  0  0
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 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
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 16 39  1  0  0  0
 17 40  1  0  0  0
 18 19  3  0  0  0
 20 21  1  0  0  0
 21 28  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL355413

>  <PubChem CID>
10763680

>  <Formula>
C23H17NO6

>  <Molecular Weight>
403.390000

>  <IUPAC Name>
2-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-phenylacetic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1OC2=C(O1)C=C(C=C2)COC3=CC(=C(C=C3)C#N)OC(C4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1OC2=C(O1)C=C(C=C2)COC3=CC(=C(C=C3)C#N)OC(C4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H17NO6/c24-12-17-7-8-18(27-13-15-6-9-19-21(10-15)29-14-28-19)11-20(17)30-22(23(25)26)16-4-2-1-3-5-16/h1-11,22H,13-14H2,(H,25,26)

>  <InChI Key>
FNGMUDVQNLIJNQ-UHFFFAOYSA-N

