
 CHEMBL30727

 65 68  0  0  0  0  0  0  0  0999 V2000
   -2.1012    0.7314   -0.7861 C   0  0  0  0  0
   -2.0243    2.0689   -0.0486 C   0  0  0  0  0
   -0.7755    1.8696    0.8075 C   0  0  0  0  0
    0.4627    1.7981   -0.1077 C   0  0  0  0  0
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   -0.9824   -0.0781   -0.1196 C   0  0  0  0  0
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    1.5011   -0.6173   -0.0719 C   0  0  0  0  0
    1.4202   -2.0085   -0.6855 C   0  0  0  0  0
    1.6615   -2.1148   -2.0725 C   0  0  0  0  0
    1.5655   -3.3342   -2.7412 C   0  0  0  0  0
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    1.1183   -3.1831    0.0386 C   0  0  0  0  0
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   -0.7125   -3.6475    3.3758 C   0  0  0  0  0
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    1.6808    2.3071    0.5767 C   0  0  0  0  0
    2.4626    1.7698    1.4923 N   0  0  0  0  0
    3.3340    2.7915    1.8455 C   0  0  0  0  0
    3.0408    3.9013    1.0861 C   0  0  0  0  0
    2.0000    3.6051    0.2691 O   0  0  0  0  0
    4.3578    2.7696    2.8839 C   0  0  0  0  0
    4.8441    3.8091    3.3303 O   0  0  0  0  0
    4.8221    1.5776    3.3851 N   0  0  0  0  0
    4.7057    0.2502    2.8111 C   0  0  0  0  0
    5.6224    0.0911    1.5991 C   0  0  0  0  0
    5.6470   -1.3499    1.0913 C   0  0  0  0  0
    6.5969   -1.4960   -0.0961 C   0  0  0  0  0
    6.6636   -2.9335   -0.5934 C   0  0  0  0  0
    7.5800   -3.0227   -1.6766 O   0  0  0  0  0
   -1.9652    0.8270   -1.8674 H   0  0  0  0  0
   -3.0775    0.2691   -0.6023 H   0  0  0  0  0
   -2.9093    2.1872    0.5873 H   0  0  0  0  0
   -1.9633    2.9294   -0.7207 H   0  0  0  0  0
   -0.7090    2.5407    1.6677 H   0  0  0  0  0
    0.3044    2.4608   -0.9714 H   0  0  0  0  0
    0.4388    0.3348   -1.7107 H   0  0  0  0  0
   -1.1811   -1.1499   -0.1187 H   0  0  0  0  0
    1.4510   -0.6594    1.0178 H   0  0  0  0  0
    2.4968   -0.2246   -0.3154 H   0  0  0  0  0
    1.9267   -1.2311   -2.6502 H   0  0  0  0  0
    1.7456   -3.3856   -3.8115 H   0  0  0  0  0
    1.1549   -5.4356   -2.5478 H   0  0  0  0  0
    0.7809   -5.3229   -0.1230 H   0  0  0  0  0
    1.3458   -2.3887    2.0504 H   0  0  0  0  0
    1.4431   -4.1073    1.9270 H   0  0  0  0  0
   -1.0768   -4.1766    1.3700 H   0  0  0  0  0
   -1.1403   -2.4535    1.6728 H   0  0  0  0  0
   -0.8957   -2.8594    5.0431 H   0  0  0  0  0
    3.4387    4.9044    1.0283 H   0  0  0  0  0
    5.5528    1.7200    4.0713 H   0  0  0  0  0
    3.6665    0.0312    2.5591 H   0  0  0  0  0
    5.0029   -0.4503    3.5994 H   0  0  0  0  0
    6.6404    0.3990    1.8712 H   0  0  0  0  0
    5.2999    0.7619    0.7939 H   0  0  0  0  0
    4.6361   -1.6561    0.7974 H   0  0  0  0  0
    5.9671   -2.0181    1.8999 H   0  0  0  0  0
    7.6056   -1.1638    0.1810 H   0  0  0  0  0
    6.2814   -0.8393   -0.9165 H   0  0  0  0  0
    5.6846   -3.2850   -0.9342 H   0  0  0  0  0
    7.0139   -3.6030    0.1983 H   0  0  0  0  0
    7.2422   -2.4569   -2.3916 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 21 22  1  0  0  0
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 23 24  1  0  0  0
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 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL30727

>  <PubChem CID>
44279913

>  <Formula>
C25H32N2O6

>  <Molecular Weight>
456.539000

>  <IUPAC Name>
3-[2-[[3-[4-(5-hydroxypentylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC2C(C(C1O2)CC3=CC=CC=C3CCC(=O)O)C4=NC(=CO4)C(=O)NCCCCCO

>  <Isomeric SMILES>
C1CC2C(C(C1O2)CC3=CC=CC=C3CCC(=O)O)C4=NC(=CO4)C(=O)NCCCCCO

>  <InChI Std. ID>
InChI=1S/C25H32N2O6/c28-13-5-1-4-12-26-24(31)19-15-32-25(27-19)23-18(20-9-10-21(23)33-20)14-17-7-3-2-6-16(17)8-11-22(29)30/h2-3,6-7,15,18,20-21,23,28H,1,4-5,8-14H2,(H,26,31)(H,29,30)

>  <InChI Key>
APMBRCHHELJNLE-UHFFFAOYSA-N

