
 CHEMBL410732

 65 69  0  0  0  0  0  0  0  0999 V2000
   -2.6976    0.2586   -0.5558 C   0  0  0  0  0
   -2.6042    1.6739    0.0144 C   0  0  0  0  0
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    1.0306   -0.8389   -0.2758 C   0  0  0  0  0
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    1.1472    2.0353    0.3993 C   0  0  0  0  0
    1.8219    1.6284    1.4566 N   0  0  0  0  0
    2.7773    2.6155    1.6551 C   0  0  0  0  0
    2.6536    3.5540    0.6546 C   0  0  0  0  0
    1.6300    3.1913   -0.1575 O   0  0  0  0  0
    3.7044    2.7327    2.7729 C   0  0  0  0  0
    4.2236    3.8103    3.0692 O   0  0  0  0  0
    4.0293    1.6331    3.5289 N   0  0  0  0  0
    3.9575    0.2308    3.1406 C   0  0  0  0  0
    5.0335   -0.1170    2.1078 C   0  0  0  0  0
    5.2163   -1.6039    1.9492 C   0  0  0  0  0
    4.4595   -2.3183    1.0137 C   0  0  0  0  0
    4.6196   -3.6976    0.8773 C   0  0  0  0  0
    5.5385   -4.3754    1.6759 C   0  0  0  0  0
    6.2966   -3.6747    2.6120 C   0  0  0  0  0
    6.1351   -2.2954    2.7509 C   0  0  0  0  0
   -2.7081    0.2342   -1.6494 H   0  0  0  0  0
   -3.6136   -0.2208   -0.1928 H   0  0  0  0  0
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   -2.6249    2.4505   -0.7556 H   0  0  0  0  0
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   -0.3252    2.1633   -1.0789 H   0  0  0  0  0
   -0.3108    0.0062   -1.7471 H   0  0  0  0  0
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    1.9639   -0.3241   -0.5398 H   0  0  0  0  0
    1.0878   -0.9920    0.8048 H   0  0  0  0  0
    1.7015   -1.1331   -2.8383 H   0  0  0  0  0
    1.8024   -3.1496   -4.2346 H   0  0  0  0  0
    1.2483   -5.3627   -3.2627 H   0  0  0  0  0
    0.5977   -5.5457   -0.9082 H   0  0  0  0  0
    0.3090   -2.7043    1.5270 H   0  0  0  0  0
    1.0740   -4.2646    1.4325 H   0  0  0  0  0
   -1.1092   -5.2777    0.6253 H   0  0  0  0  0
   -1.8535   -3.6957    0.6329 H   0  0  0  0  0
   -2.1720   -3.6831    4.0270 H   0  0  0  0  0
    3.1590    4.4802    0.4222 H   0  0  0  0  0
    4.6891    1.8670    4.2589 H   0  0  0  0  0
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    4.1110   -0.3418    4.0629 H   0  0  0  0  0
    5.9939    0.3293    2.3996 H   0  0  0  0  0
    4.7887    0.3336    1.1378 H   0  0  0  0  0
    3.7434   -1.8051    0.3786 H   0  0  0  0  0
    4.0266   -4.2400    0.1449 H   0  0  0  0  0
    5.6644   -5.4492    1.5676 H   0  0  0  0  0
    7.0148   -4.2026    3.2341 H   0  0  0  0  0
    6.7348   -1.7637    3.4861 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
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  9 10  2  0  0  0
  9 14  1  0  0  0
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 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
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 32 33  2  0  0  0
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 34 64  1  0  0  0
 35 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL410732

>  <PubChem CID>
19875435

>  <Formula>
C28H30N2O5

>  <Molecular Weight>
474.557000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2C(C(C1O2)CC3=CC=CC=C3CCC(=O)O)C4=NC(=CO4)C(=O)NCCC5=CC=CC=C5

>  <Isomeric SMILES>
C1CC2C(C(C1O2)CC3=CC=CC=C3CCC(=O)O)C4=NC(=CO4)C(=O)NCCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H30N2O5/c31-25(32)13-10-19-8-4-5-9-20(19)16-21-23-11-12-24(35-23)26(21)28-30-22(17-34-28)27(33)29-15-14-18-6-2-1-3-7-18/h1-9,17,21,23-24,26H,10-16H2,(H,29,33)(H,31,32)

>  <InChI Key>
AXLHXZFESBJRKM-UHFFFAOYSA-N

