
 CHEMBL174573

 67 70  0  0  0  0  0  0  0  0999 V2000
    1.6071    0.2765    2.7838 C   0  0  0  0  0
    2.7009    1.0945    3.1841 O   0  0  0  0  0
    3.2857    1.8444    2.2015 C   0  0  0  0  0
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   12.0657    4.3449    1.2557 O   0  0  0  0  0
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    5.9632    6.8281    1.0203 C   0  0  0  0  0
    5.8069    7.4662    2.2513 C   0  0  0  0  0
    6.9038    7.7281    3.0931 C   0  0  0  0  0
    8.1910    7.3732    2.6474 C   0  0  0  0  0
    8.3362    6.7573    1.3894 C   0  0  0  0  0
    9.2526    7.6022    3.4825 O   0  0  0  0  0
   10.5676    7.3937    2.9845 C   0  0  0  0  0
    6.5663    8.2914    4.2986 O   0  0  0  0  0
    7.5740    8.9433    5.0559 C   0  0  0  0  0
    4.5153    7.7536    2.6213 O   0  0  0  0  0
    4.2581    9.1571    2.5802 C   0  0  0  0  0
    1.3473   -0.3703    3.6275 H   0  0  0  0  0
    1.8805   -0.3687    1.9417 H   0  0  0  0  0
    0.7280    0.8834    2.5466 H   0  0  0  0  0
    5.0014    2.1035    3.4759 H   0  0  0  0  0
    6.2616    3.4560    1.8630 H   0  0  0  0  0
    2.9626    3.1680   -0.9143 H   0  0  0  0  0
    1.7050    1.8455    0.7122 H   0  0  0  0  0
    9.3589    4.1572    1.2213 H   0  0  0  0  0
    9.3898    2.0553   -2.5523 H   0  0  0  0  0
   12.2905    0.5988   -4.2150 H   0  0  0  0  0
   10.9364    1.7310   -4.3315 H   0  0  0  0  0
   10.8743    0.3287   -3.1946 H   0  0  0  0  0
   13.9913    3.5945    1.4241 H   0  0  0  0  0
   13.8250    5.0594    0.4255 H   0  0  0  0  0
    5.9106    0.7936   -1.9145 H   0  0  0  0  0
    6.8659    6.2398   -1.5103 H   0  0  0  0  0
    8.4562    5.7575   -1.0446 H   0  0  0  0  0
    5.0780    6.6403    0.4151 H   0  0  0  0  0
    9.3223    6.4929    1.0208 H   0  0  0  0  0
   11.2713    7.6880    3.7687 H   0  0  0  0  0
   10.7616    8.0232    2.1098 H   0  0  0  0  0
   10.7436    6.3365    2.7642 H   0  0  0  0  0
    8.2090    8.2157    5.5701 H   0  0  0  0  0
    7.0737    9.5347    5.8294 H   0  0  0  0  0
    8.1572    9.6395    4.4446 H   0  0  0  0  0
    3.5214    9.3464    1.7934 H   0  0  0  0  0
    5.1426    9.7744    2.3823 H   0  0  0  0  0
    3.8237    9.4578    3.5378 H   0  0  0  0  0
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  1 40  1  0  0  0
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  5  6  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL174573

>  <PubChem CID>
10840068

>  <Formula>
C29H28O10

>  <Molecular Weight>
536.533000

>  <IUPAC Name>
(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C29H28O10/c1-33-19-8-6-17(7-9-19)26(30)20(10-16-11-21(34-2)27(37-5)22(12-16)35-3)25(29(31)32)18-13-23(36-4)28-24(14-18)38-15-39-28/h6-9,11-14H,10,15H2,1-5H3,(H,31,32)/b25-20-

>  <InChI Key>
BTEOYYDFLYMVQF-QQTULTPQSA-N

