
 CHEMBL9283

 73 77  0  0  0  0  0  0  0  0999 V2000
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    8.6471    2.1393    0.9497 H   0  0  0  0  0
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   11.2676    1.2601   -3.8054 H   0  0  0  0  0
    7.5207   -0.5092   -2.6445 H   0  0  0  0  0
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    8.5445   -1.3583   -6.0804 H   0  0  0  0  0
    7.5367   -0.2013   -5.2001 H   0  0  0  0  0
    7.9713   -1.7945   -4.4672 H   0  0  0  0  0
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   16.4430    5.2385   -2.6400 H   0  0  0  0  0
   16.2911    6.9357   -2.1214 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL9283

>  <PubChem CID>
10792319

>  <Formula>
C31H34N2O6

>  <Molecular Weight>
530.621000

>  <IUPAC Name>
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(N-butylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCN(C1=CC=CC=C1)C(=O)CN2CC(C(C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
CCCCN(C1=CC=CC=C1)C(=O)CN2C[C@H]([C@@H]([C@H]2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C31H34N2O6/c1-3-4-16-33(23-8-6-5-7-9-23)28(34)19-32-18-25(22-12-15-26-27(17-22)39-20-38-26)29(31(35)36)30(32)21-10-13-24(37-2)14-11-21/h5-15,17,25,29-30H,3-4,16,18-20H2,1-2H3,(H,35,36)/t25-,29-,30+/m0/s1

>  <InChI Key>
DFQYXTXEDKPKTC-JPHFWNGBSA-N

