
 CHEMBL9082

 61 64  0  0  0  0  0  0  0  0999 V2000
    8.7753   -1.7063   -0.9962 C   0  0  0  0  0
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    8.6785    3.5737    2.6320 C   0  0  0  0  0
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    7.4964    7.6167    2.2435 C   0  0  0  0  0
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   11.9653    8.8664   -2.4571 O   0  0  0  0  0
   11.6745   10.2560   -2.2021 C   0  0  0  0  0
   10.3742   10.4729   -1.6158 O   0  0  0  0  0
    9.7149   -2.2404   -1.1688 H   0  0  0  0  0
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    8.5359   -1.7756    0.0698 H   0  0  0  0  0
    9.1709   -0.2229   -2.4962 H   0  0  0  0  0
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    8.5605    2.4745   -1.1424 H   0  0  0  0  0
    6.6596    2.6888    0.7209 H   0  0  0  0  0
    5.2419    3.5767    0.1758 H   0  0  0  0  0
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    6.7564    5.5263   -1.9368 H   0  0  0  0  0
    6.3451    7.8046   -0.5946 H   0  0  0  0  0
    5.8492    6.8093    1.3658 H   0  0  0  0  0
    6.4711    4.8268    2.0248 H   0  0  0  0  0
    9.7921    6.4720    1.2473 H   0  0  0  0  0
   11.8929    5.6509    2.1458 H   0  0  0  0  0
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    9.1494    5.4401   -1.4133 H   0  0  0  0  0
   12.4361   10.6538   -1.5212 H   0  0  0  0  0
   11.7287   10.8055   -3.1489 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
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  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
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  8  9  1  0  0  0
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 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL9082

>  <PubChem CID>
10575061

>  <Formula>
C25H29NO6

>  <Molecular Weight>
439.508000

>  <IUPAC Name>
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CCCCC(=O)CN1C[C@H]([C@@H]([C@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C25H29NO6/c1-3-4-5-18(27)13-26-14-20(17-8-11-21-22(12-17)32-15-31-21)23(25(28)29)24(26)16-6-9-19(30-2)10-7-16/h6-12,20,23-24H,3-5,13-15H2,1-2H3,(H,28,29)/t20-,23-,24+/m0/s1

>  <InChI Key>
AFWSQGJVIWWEOP-NKKJXINNSA-N

