
 CHEMBL177378

 72 75  0  0  0  0  0  0  0  0999 V2000
    3.8299    7.8624   -4.1779 C   0  0  0  0  0
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    9.8935    3.6041    2.4756 H   0  0  0  0  0
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   11.3146    2.3368   -1.4358 H   0  0  0  0  0
   14.2368    2.7792    4.0687 H   0  0  0  0  0
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    9.4955    6.8127    1.8666 H   0  0  0  0  0
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   15.2553    6.3758   -0.0800 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL177378

>  <PubChem CID>
10768977

>  <Formula>
C31H32O9

>  <Molecular Weight>
548.588000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC1=CC(=CC(=C1OCC)OCC)CC(=C(C2=CC3=C(C=C2)OCO3)C(=O)O)C(=O)C4=CC=C(C=C4)OC

>  <Isomeric SMILES>
CCOC1=CC(=CC(=C1OCC)OCC)C/C(=C(\C2=CC3=C(C=C2)OCO3)/C(=O)O)/C(=O)C4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C31H32O9/c1-5-36-26-15-19(16-27(37-6-2)30(26)38-7-3)14-23(29(32)20-8-11-22(35-4)12-9-20)28(31(33)34)21-10-13-24-25(17-21)40-18-39-24/h8-13,15-17H,5-7,14,18H2,1-4H3,(H,33,34)/b28-23-

>  <InChI Key>
AHERKCIMQFPCMG-NFFVHWSESA-N

