
 CHEMBL3703201

 72 75  0  0  0  0  0  0  0  0999 V2000
   11.9389    9.6357    1.6732 C   0  0  0  0  0
   11.4932    8.5076    0.7380 C   0  0  0  0  0
   11.3877    9.0678   -0.6867 C   0  0  0  0  0
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   11.1367    5.5083    2.1445 C   0  0  0  0  0
   12.0764    4.4362    2.4319 N   0  0  0  0  0
   13.2079    5.1240    1.8171 C   0  0  0  0  0
   11.9408    3.0738    2.4998 C   0  0  0  0  0
   12.9183    2.3551    2.3221 O   0  0  0  0  0
   10.6669    2.6406    2.7870 N   0  0  0  0  0
   10.2319    1.2957    2.8343 C   0  0  0  0  0
    8.9739    1.0296    3.3896 C   0  0  0  0  0
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    9.2851   -1.3512    3.0313 C   0  0  0  0  0
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   10.7449   -2.9052    0.9168 C   0  0  0  0  0
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   10.9783   -5.0213   -0.2400 C   0  0  0  0  0
    9.8437   -4.7256   -0.9863 C   0  0  0  0  0
    9.1647   -3.5258   -0.8111 C   0  0  0  0  0
    9.6248   -2.6043    0.1316 C   0  0  0  0  0
    9.4018   -5.6061   -1.8935 F   0  0  0  0  0
    7.2970   -0.6135    4.0439 O   0  0  0  0  0
    6.9759   -0.1615    5.3022 C   0  0  0  0  0
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    5.1720    0.3770    6.8298 C   0  0  0  0  0
    6.0825    0.7687    7.8261 C   0  0  0  0  0
    7.4547    0.6372    7.5305 C   0  0  0  0  0
    7.8984    0.1674    6.2909 C   0  0  0  0  0
    5.6374    1.3445    9.1897 C   0  0  0  0  0
    4.1013    1.3214    9.3720 C   0  0  0  0  0
    6.2465    0.5091   10.3357 C   0  0  0  0  0
    6.1370    2.7950    9.3555 C   0  0  0  0  0
    7.0889    3.3247    8.8006 O   0  0  0  0  0
    5.4638    3.5040   10.2868 O   0  0  0  0  0
   12.7461    7.1975    3.1696 O   0  0  0  0  0
   11.8052    9.3645    2.7233 H   0  0  0  0  0
   11.3450   10.5411    1.5064 H   0  0  0  0  0
   12.9920    9.8923    1.5146 H   0  0  0  0  0
   10.4947    8.1749    1.0458 H   0  0  0  0  0
   12.3633    9.4105   -1.0500 H   0  0  0  0  0
   10.6966    9.9167   -0.7243 H   0  0  0  0  0
   11.0155    8.3070   -1.3807 H   0  0  0  0  0
   13.4908    7.6643    0.6001 H   0  0  0  0  0
   12.2371    6.6848   -0.1379 H   0  0  0  0  0
   10.5466    5.3365    1.2398 H   0  0  0  0  0
   10.4831    5.7499    2.9866 H   0  0  0  0  0
   14.1264    5.0635    2.4072 H   0  0  0  0  0
   13.3991    4.7963    0.7901 H   0  0  0  0  0
   10.0391    3.3419    3.1497 H   0  0  0  0  0
    8.3438    1.8390    3.7479 H   0  0  0  0  0
    8.9236   -2.3709    3.1243 H   0  0  0  0  0
   11.9507    0.3778    1.8644 H   0  0  0  0  0
   12.3188   -4.3309    1.2990 H   0  0  0  0  0
   11.5026   -5.9569   -0.4044 H   0  0  0  0  0
    8.2859   -3.3115   -1.4106 H   0  0  0  0  0
    9.0970   -1.6608    0.2362 H   0  0  0  0  0
    4.8882   -0.3801    4.8320 H   0  0  0  0  0
    4.0976    0.4254    6.9841 H   0  0  0  0  0
    8.2097    0.9295    8.2588 H   0  0  0  0  0
    8.9675    0.0786    6.1203 H   0  0  0  0  0
    3.6026    1.9773    8.6484 H   0  0  0  0  0
    3.8041    1.6672   10.3693 H   0  0  0  0  0
    3.6961    0.3089    9.2596 H   0  0  0  0  0
    7.3417    0.5336   10.3332 H   0  0  0  0  0
    5.9364   -0.5404   10.2690 H   0  0  0  0  0
    5.9315    0.8905   11.3144 H   0  0  0  0  0
    5.9180    4.3732   10.2856 H   0  0  0  0  0
   12.8230    6.5386    3.8834 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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 32 64  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
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 39 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3703201

>  <PubChem CID>
71547558

>  <Formula>
C30H33FN2O6

>  <Molecular Weight>
536.600000

>  <IUPAC Name>
2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)azetidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1(CN(C1)C(=O)NC2=CC(=CC(=C2)OC3=CC=C(C=C3)F)OC4=CC=C(C=C4)C(C)(C)C(=O)O)O

>  <Isomeric SMILES>
CC(C)CC1(CN(C1)C(=O)NC2=CC(=CC(=C2)OC3=CC=C(C=C3)F)OC4=CC=C(C=C4)C(C)(C)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C30H33FN2O6/c1-19(2)16-30(37)17-33(18-30)28(36)32-22-13-25(15-26(14-22)39-24-11-7-21(31)8-12-24)38-23-9-5-20(6-10-23)29(3,4)27(34)35/h5-15,19,37H,16-18H2,1-4H3,(H,32,36)(H,34,35)

>  <InChI Key>
HKSAGIGRQWXHMH-UHFFFAOYSA-N

