
 CHEMBL298664

 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
    3.7885    0.6522   -0.5899 O   0  0  0  0  0
    5.1078    0.9977   -0.4852 C   0  0  0  0  0
    5.3175    2.2990   -0.0188 C   0  0  0  0  0
    6.6166    2.7534    0.1581 C   0  0  0  0  0
    7.7097    1.9322   -0.1350 C   0  0  0  0  0
    7.5167    0.6611   -0.6543 C   0  0  0  0  0
    6.2062    0.1912   -0.8172 C   0  0  0  0  0
    8.9903    2.6918    0.1546 C   0  0  0  0  0
    8.5220    3.8222    1.0038 N   0  0  0  0  0
    7.1294    4.1088    0.5831 C   0  0  0  0  0
    6.2419    4.8494    1.5682 C   0  0  0  0  0
    6.3571    4.8191    2.9654 C   0  0  0  0  0
    5.4883    5.5626    3.7959 C   0  0  0  0  0
    4.4267    6.2895    3.2336 C   0  0  0  0  0
    4.2917    6.3109    1.8435 C   0  0  0  0  0
    5.1881    5.6127    1.0293 C   0  0  0  0  0
    3.5943    6.9832    4.0723 O   0  0  0  0  0
    2.2980    7.2909    3.5668 C   0  0  0  0  0
    5.8113    5.5552    5.1332 O   0  0  0  0  0
    4.7223    5.3263    6.0183 C   0  0  0  0  0
    7.3502    4.0865    3.5736 O   0  0  0  0  0
    6.8512    2.7798    3.8916 C   0  0  0  0  0
    7.9092    2.0438    4.6890 C   0  0  0  0  0
    7.9592    0.8270    4.8030 O   0  0  0  0  0
    8.7604    2.8775    5.3379 O   0  0  0  0  0
    9.3994    4.9966    1.0599 C   0  0  0  0  0
    9.6366    5.6660   -0.2815 C   0  0  0  0  0
   10.4007    5.2966   -1.1558 O   0  0  0  0  0
    8.8521    6.7446   -0.4834 O   0  0  0  0  0
   10.1146    1.8995    0.8040 C   0  0  0  0  0
   11.4485    2.2596    0.5221 C   0  0  0  0  0
   12.4678    1.5594    1.1328 C   0  0  0  0  0
   12.2184    0.5113    1.9838 C   0  0  0  0  0
   10.9344    0.1195    2.2862 C   0  0  0  0  0
    9.8783    0.8330    1.7058 C   0  0  0  0  0
   13.3597   -0.0456    2.4693 O   0  0  0  0  0
   14.3525    0.8202    1.8827 C   0  0  0  0  0
   13.7975    1.8060    0.9872 O   0  0  0  0  0
    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
    8.3608    0.0298   -0.9174 H   0  0  0  0  0
    6.0776   -0.8112   -1.2107 H   0  0  0  0  0
    9.3284    3.0472   -0.8277 H   0  0  0  0  0
    7.1649    4.7032   -0.3414 H   0  0  0  0  0
    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
    6.6517    2.2132    2.9792 H   0  0  0  0  0
    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
    8.9971    5.7432    1.7552 H   0  0  0  0  0
    9.1110    7.0620   -1.3744 H   0  0  0  0  0
   11.6851    3.0795   -0.1499 H   0  0  0  0  0
   10.7441   -0.7034    2.9664 H   0  0  0  0  0
    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
  5 46  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 47  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 49  1  0  0  0
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 12 13  1  0  0  0
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 13 18  1  0  0  0
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 24 60  1  0  0  0
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 25 26  2  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 64  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 40  1  0  0  0
 34 35  2  0  0  0
 35 38  1  0  0  0
 35 36  1  0  0  0
 36 37  2  0  0  0
 36 66  1  0  0  0
 37 67  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 68  1  0  0  0
 39 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL298664

>  <PubChem CID>
44293868

>  <Formula>
C29H29NO10

>  <Molecular Weight>
551.548000

>  <IUPAC Name>
2-[(1R,3R)-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-SXOMAYOGSA-N

