
 CHEMBL47868

 69 73  0  0  0  0  0  0  0  0999 V2000
    3.5299   -1.4705    0.5727 C   0  0  0  0  0
    3.4467   -0.7240   -0.7483 C   0  0  0  0  0
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    4.2917    6.3109    1.8435 C   0  0  0  0  0
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   13.3597   -0.0456    2.4693 O   0  0  0  0  0
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    3.1647   -2.4953    0.4602 H   0  0  0  0  0
    2.9306   -0.9653    1.3375 H   0  0  0  0  0
    4.5571   -1.5089    0.9470 H   0  0  0  0  0
    2.4035   -0.7414   -1.0851 H   0  0  0  0  0
    4.0240   -1.2082   -1.5423 H   0  0  0  0  0
    4.4633    2.9278    0.2110 H   0  0  0  0  0
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    6.0776   -0.8112   -1.2107 H   0  0  0  0  0
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    3.5102    6.8853    1.3542 H   0  0  0  0  0
    5.0505    5.6639   -0.0510 H   0  0  0  0  0
    1.6621    7.5599    4.4152 H   0  0  0  0  0
    1.8370    6.4290    3.0709 H   0  0  0  0  0
    2.3421    8.1531    2.8937 H   0  0  0  0  0
    4.3200    6.2772    6.3792 H   0  0  0  0  0
    5.1165    4.7841    6.8842 H   0  0  0  0  0
    3.9369    4.7083    5.5712 H   0  0  0  0  0
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    5.9542    2.8380    4.5180 H   0  0  0  0  0
    8.5593    3.8044    5.0761 H   0  0  0  0  0
   10.3761    4.7357    1.4807 H   0  0  0  0  0
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    9.1110    7.0620   -1.3744 H   0  0  0  0  0
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    8.8612    0.5448    1.9657 H   0  0  0  0  0
   14.8850    1.3388    2.6892 H   0  0  0  0  0
   15.0708    0.2079    1.3266 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
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  6 12  1  0  0  0
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 33 65  1  0  0  0
 34 40  1  0  0  0
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 38 39  1  0  0  0
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 39 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL47868

>  <PubChem CID>
44293720

>  <Formula>
C29H29NO10

>  <Molecular Weight>
551.548000

>  <IUPAC Name>
2-[(1R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-3,4-dimethoxyphenyl]-5-ethoxy-1,3-dihydroisoindol-2-yl]acetic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCOC1=CC2=C(C=C1)C(N(C2C3=C(C(=C(C=C3)OC)OC)OCC(=O)O)CC(=O)O)C4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
CCOC1=CC2=C(C=C1)[C@H](N([C@@H]2C3=C(C(=C(C=C3)OC)OC)OCC(=O)O)CC(=O)O)C4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C29H29NO10/c1-4-37-17-6-7-18-20(12-17)27(19-8-10-22(35-2)29(36-3)28(19)38-14-25(33)34)30(13-24(31)32)26(18)16-5-9-21-23(11-16)40-15-39-21/h5-12,26-27H,4,13-15H2,1-3H3,(H,31,32)(H,33,34)/t26-,27-/m1/s1

>  <InChI Key>
AEBFVYQCTDATBZ-KAYWLYCHSA-N

