
 CHEMBL159517

 82 85  0  0  0  0  0  0  0  0999 V2000
    8.6406    6.2375    2.3927 C   0  0  0  0  0
    7.5930    5.3579    3.0570 C   0  0  0  0  0
    7.2237    4.1676    2.1704 C   0  0  0  0  0
    6.1848    3.2799    2.8200 C   0  0  0  0  0
    4.7988    3.4752    2.6594 C   0  0  0  0  0
    3.9535    2.5998    3.3514 C   0  0  0  0  0
    4.3621    1.5922    4.1589 N   0  0  0  0  0
    5.6924    1.4397    4.2930 C   0  0  0  0  0
    6.6258    2.2432    3.6583 C   0  0  0  0  0
    4.2118    4.5304    1.8250 C   0  0  0  0  0
    4.2201    4.4336    0.4257 C   0  0  0  0  0
    3.6405    5.4291   -0.3669 C   0  0  0  0  0
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    2.9481    8.8684   -0.3239 O   0  0  0  0  0
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    3.1715   11.1782   -1.0913 C   0  0  0  0  0
    3.7148   11.1668   -2.4134 O   0  0  0  0  0
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    1.8242   13.5970   -2.8445 C   0  0  0  0  0
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    1.3874   16.0357   -3.4382 C   0  0  0  0  0
    1.9173   16.8701   -2.2799 C   0  0  0  0  0
    2.5376   16.1188   -1.1075 C   0  0  0  0  0
    1.8546   14.8071   -0.7187 C   0  0  0  0  0
    8.9019    7.0756    3.0462 H   0  0  0  0  0
    8.2671    6.6462    1.4484 H   0  0  0  0  0
    9.5542    5.6711    2.1851 H   0  0  0  0  0
    6.7045    5.9615    3.2758 H   0  0  0  0  0
    7.9807    5.0045    4.0202 H   0  0  0  0  0
    8.1214    3.5706    1.9611 H   0  0  0  0  0
    6.8808    4.5146    1.1902 H   0  0  0  0  0
    2.8725    2.6919    3.2669 H   0  0  0  0  0
    6.0036    0.6310    4.9478 H   0  0  0  0  0
    7.6843    2.0659    3.8216 H   0  0  0  0  0
    4.6820    3.5747   -0.0577 H   0  0  0  0  0
    3.6692    5.3257   -1.4493 H   0  0  0  0  0
    2.5489    7.4999    2.0989 H   0  0  0  0  0
    3.5742    5.7521    3.4943 H   0  0  0  0  0
    1.2942    7.6007   -0.4059 H   0  0  0  0  0
    2.5095    7.3871   -1.6876 H   0  0  0  0  0
    1.9064    9.6323   -1.9524 H   0  0  0  0  0
    1.3483   10.4141    0.9639 H   0  0  0  0  0
    0.2021    9.7701   -0.2152 H   0  0  0  0  0
    0.3275   11.7568   -1.5821 H   0  0  0  0  0
    0.2026   12.3962    0.0682 H   0  0  0  0  0
    2.5611   12.6234    0.3012 H   0  0  0  0  0
    3.9956   11.1091   -0.3680 H   0  0  0  0  0
    5.6906   11.4363   -1.8495 H   0  0  0  0  0
    4.8105   12.9322   -2.2429 H   0  0  0  0  0
    5.6088   10.7099   -4.2455 H   0  0  0  0  0
    5.2932   13.7554   -4.4945 H   0  0  0  0  0
    6.4058   11.5646   -6.3759 H   0  0  0  0  0
    6.7027   13.2884   -6.4865 H   0  0  0  0  0
    4.2866   13.6808   -7.0983 H   0  0  0  0  0
    3.9530   11.9640   -6.9326 H   0  0  0  0  0
    5.4359   11.2029   -9.9036 H   0  0  0  0  0
    0.7316   13.5042   -2.8134 H   0  0  0  0  0
    2.1855   12.7001   -3.3546 H   0  0  0  0  0
    3.2684   14.9824   -3.7192 H   0  0  0  0  0
    1.9633   14.4844   -4.7813 H   0  0  0  0  0
    1.3677   16.6745   -4.3305 H   0  0  0  0  0
    0.3413   15.7666   -3.2453 H   0  0  0  0  0
    2.6670   17.5750   -2.6620 H   0  0  0  0  0
    1.0935   17.4930   -1.9081 H   0  0  0  0  0
    3.6006   15.9346   -1.3135 H   0  0  0  0  0
    2.5266   16.7914   -0.2396 H   0  0  0  0  0
    2.0844   14.6646    0.3453 H   0  0  0  0  0
    0.7621   14.8796   -0.7863 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL159517

>  <PubChem CID>
15024088

>  <Formula>
C32H44N2O4

>  <Molecular Weight>
520.714000

>  <IUPAC Name>
(Z)-6-[(1R,2S,5R)-2-(azepan-1-yl)-5-[[4-(4-propylpyridin-3-yl)phenyl]methoxy]cyclopentyl]oxyhex-4-enoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=C(C=NC=C1)C2=CC=C(C=C2)COC3CCC(C3OCC=CCCC(=O)O)N4CCCCCC4

>  <Isomeric SMILES>
CCCC1=C(C=NC=C1)C2=CC=C(C=C2)CO[C@@H]3CC[C@@H]([C@H]3OC/C=C\CCC(=O)O)N4CCCCCC4

>  <InChI Std. ID>
InChI=1S/C32H44N2O4/c1-2-10-26-18-19-33-23-28(26)27-14-12-25(13-15-27)24-38-30-17-16-29(34-20-7-3-4-8-21-34)32(30)37-22-9-5-6-11-31(35)36/h5,9,12-15,18-19,23,29-30,32H,2-4,6-8,10-11,16-17,20-22,24H2,1H3,(H,35,36)/b9-5-/t29-,30+,32+/m0/s1

>  <InChI Key>
BBQILAZFNVDEMU-PBIJAFQOSA-N

