
 CHEMBL177221

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.9885   -0.2394    2.6926 C   0  0  0  0  0
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    4.7168    4.6488   -1.5058 O   0  0  0  0  0
    6.9133    4.3233   -0.6995 C   0  0  0  0  0
    7.7725    3.2987   -0.9419 C   0  0  0  0  0
    9.2437    3.4475   -1.0987 C   0  0  0  0  0
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   11.9743    3.7321   -1.5391 C   0  0  0  0  0
   11.2547    2.9843   -2.4403 C   0  0  0  0  0
    9.8778    2.8564   -2.2223 C   0  0  0  0  0
   13.3021    4.0116   -1.6147 O   0  0  0  0  0
   13.4560    4.8905   -0.4810 C   0  0  0  0  0
   12.2620    4.9981    0.3235 O   0  0  0  0  0
    7.2431    1.9201   -1.1323 C   0  0  0  0  0
    7.6122    0.9289   -0.5315 O   0  0  0  0  0
    6.3504    1.8462   -2.1359 O   0  0  0  0  0
    7.2289    5.8081   -0.6015 C   0  0  0  0  0
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    7.8413    6.6161    1.7356 C   0  0  0  0  0
    7.4963    7.0895    3.0061 C   0  0  0  0  0
    6.1723    7.4238    3.2809 C   0  0  0  0  0
    5.1999    7.2750    2.2917 C   0  0  0  0  0
    5.5456    6.7779    1.0342 C   0  0  0  0  0
    8.5403    7.2111    3.8825 O   0  0  0  0  0
    8.1995    7.1244    5.2620 C   0  0  0  0  0
    1.8032   -0.9620    3.4931 H   0  0  0  0  0
    2.2489   -0.8024    1.7894 H   0  0  0  0  0
    1.0699    0.3373    2.5461 H   0  0  0  0  0
    5.3360    1.6850    3.3486 H   0  0  0  0  0
    6.4436    3.2201    1.7831 H   0  0  0  0  0
    3.0017    2.9919   -0.8212 H   0  0  0  0  0
    1.8983    1.4906    0.7562 H   0  0  0  0  0
    9.6194    4.5400    0.7436 H   0  0  0  0  0
   11.7341    2.5253   -3.2972 H   0  0  0  0  0
    9.2966    2.2879   -2.9472 H   0  0  0  0  0
   14.2717    4.5178    0.1475 H   0  0  0  0  0
   13.7234    5.8890   -0.8489 H   0  0  0  0  0
    6.1043    0.8963   -2.1699 H   0  0  0  0  0
    6.6814    6.3504   -1.3845 H   0  0  0  0  0
    8.2792    6.0216   -0.8226 H   0  0  0  0  0
    8.8877    6.4059    1.5371 H   0  0  0  0  0
    5.8725    7.8246    4.2431 H   0  0  0  0  0
    4.1680    7.5480    2.4990 H   0  0  0  0  0
    4.7664    6.6729    0.2802 H   0  0  0  0  0
    9.1319    7.0672    5.8322 H   0  0  0  0  0
    7.6235    6.2162    5.4716 H   0  0  0  0  0
    7.6626    8.0176    5.5955 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
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  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 27 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL177221

>  <PubChem CID>
10789525

>  <Formula>
C26H22O7

>  <Molecular Weight>
446.455000

>  <IUPAC Name>
(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxobut-2-enoic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)C(=O)C(=C(C2=CC3=C(C=C2)OCO3)C(=O)O)CC4=CC(=CC=C4)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C(=O)/C(=C(/C2=CC3=C(C=C2)OCO3)\C(=O)O)/CC4=CC(=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C26H22O7/c1-30-19-9-6-17(7-10-19)25(27)21(13-16-4-3-5-20(12-16)31-2)24(26(28)29)18-8-11-22-23(14-18)33-15-32-22/h3-12,14H,13,15H2,1-2H3,(H,28,29)/b24-21-

>  <InChI Key>
CCYNDHNVPJAGKJ-FLFQWRMESA-N

