
 CHEMBL109736

 65 68  0  0  0  0  0  0  0  0999 V2000
    9.9299   -0.3602   -0.3525 C   0  0  0  0  0
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    6.7059    5.3187   -0.4845 C   0  0  0  0  0
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   11.8239    2.8578    2.1748 C   0  0  0  0  0
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    9.4150    2.7984    2.4049 C   0  0  0  0  0
   13.1034    2.4041    2.3345 O   0  0  0  0  0
   13.2442    1.0079    2.5650 C   0  0  0  0  0
    8.5351    6.8078    2.5081 C   0  0  0  0  0
    8.7370    6.4188    3.6510 O   0  0  0  0  0
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   10.2149    8.6817   -1.4971 C   0  0  0  0  0
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    9.3467    6.0700   -1.6759 C   0  0  0  0  0
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   12.1450    9.5859   -2.3246 C   0  0  0  0  0
   10.8507   10.0108   -1.6289 C   0  0  0  0  0
    9.9131   -1.3197    0.1734 H   0  0  0  0  0
   10.3400    0.3915    0.3266 H   0  0  0  0  0
   10.6060   -0.4530   -1.2080 H   0  0  0  0  0
    7.8582    0.0282    0.0608 H   0  0  0  0  0
    8.1524   -0.7589   -1.4809 H   0  0  0  0  0
    9.1997    1.3766   -2.3589 H   0  0  0  0  0
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    7.5137    1.6757   -4.0493 H   0  0  0  0  0
    5.8039    1.4909   -3.6031 H   0  0  0  0  0
    6.9309    0.1468   -3.3355 H   0  0  0  0  0
    7.1037    2.1311    0.6533 H   0  0  0  0  0
    5.6526    3.1076    0.6767 H   0  0  0  0  0
    5.6696    5.3613   -0.1211 H   0  0  0  0  0
    6.6731    5.2711   -1.5779 H   0  0  0  0  0
    6.7781    7.4028    0.0246 H   0  0  0  0  0
    6.6690    6.2408    1.9426 H   0  0  0  0  0
    7.2198    4.1578    2.2277 H   0  0  0  0  0
   10.4237    5.5830    0.7371 H   0  0  0  0  0
   12.6002    4.5824    1.1505 H   0  0  0  0  0
   10.7188    1.2991    3.1979 H   0  0  0  0  0
    8.5331    2.2824    2.7793 H   0  0  0  0  0
   14.3106    0.7680    2.5120 H   0  0  0  0  0
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    9.0362    5.0306   -1.7634 H   0  0  0  0  0
   12.9557    9.4436   -1.5978 H   0  0  0  0  0
   12.4745   10.3327   -3.0541 H   0  0  0  0  0
   11.0461   10.5048   -0.6738 H   0  0  0  0  0
   10.2487   10.6587   -2.2733 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
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  2  3  1  0  0  0
  2 37  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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  5 42  1  0  0  0
  5 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL109736

>  <PubChem CID>
10837347

>  <Formula>
C26H32N2O5

>  <Molecular Weight>
452.551000

>  <IUPAC Name>
(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN(C)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCC4

>  <Isomeric SMILES>
CCCN(C)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCC4

>  <InChI Std. ID>
InChI=1S/C26H32N2O5/c1-4-12-27(2)23(29)16-28-15-21(18-7-10-22-19(14-18)11-13-33-22)24(26(30)31)25(28)17-5-8-20(32-3)9-6-17/h5-10,14,21,24-25H,4,11-13,15-16H2,1-3H3,(H,30,31)/t21-,24-,25+/m1/s1

>  <InChI Key>
ADJHJKMXYNCUIT-SDUSCBPUSA-N

