
 CHEMBL3703202

 80 83  0  0  0  0  0  0  0  0999 V2000
    4.1242    3.0243    2.3981 C   0  0  0  0  0
    5.3229    2.5009    1.6075 C   0  0  0  0  0
    6.4624    2.1600    2.5757 C   0  0  0  0  0
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    4.3383    2.5695   -1.3777 C   0  0  0  0  0
    5.6111    2.2668   -2.1599 C   0  0  0  0  0
    5.5353    0.9791   -2.8640 N   0  0  0  0  0
    5.0815   -0.1611   -2.0599 C   0  0  0  0  0
    3.8426    0.1425   -1.2264 C   0  0  0  0  0
    6.3463    0.6396   -3.9591 C   0  0  0  0  0
    6.5790   -0.5376   -4.2321 O   0  0  0  0  0
    6.8244    1.7094   -4.6850 N   0  0  0  0  0
    7.6666    1.6733   -5.8199 C   0  0  0  0  0
    7.9425    2.8932   -6.4573 C   0  0  0  0  0
    8.7467    2.9413   -7.6018 C   0  0  0  0  0
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   11.3368   -7.8667   -7.6769 C   0  0  0  0  0
   10.4395   -8.6296   -7.3490 O   0  0  0  0  0
   11.8459   -7.9478   -8.9239 O   0  0  0  0  0
    8.9978    4.1967   -8.1155 O   0  0  0  0  0
   10.1043    4.3887   -8.9154 C   0  0  0  0  0
   11.3717    3.8646   -8.6270 C   0  0  0  0  0
   12.4217    4.0488   -9.5282 C   0  0  0  0  0
   12.2142    4.8066  -10.6741 C   0  0  0  0  0
   10.9801    5.3947  -10.9314 C   0  0  0  0  0
    9.9206    5.1873  -10.0463 C   0  0  0  0  0
   13.2192    4.9767  -11.5434 F   0  0  0  0  0
    2.6992    1.7132    0.1683 O   0  0  0  0  0
    3.3815    3.4811    1.7382 H   0  0  0  0  0
    4.4322    3.7989    3.1089 H   0  0  0  0  0
    3.6399    2.2219    2.9647 H   0  0  0  0  0
    5.6881    3.3070    0.9613 H   0  0  0  0  0
    6.1947    1.3210    3.2266 H   0  0  0  0  0
    6.7083    3.0183    3.2100 H   0  0  0  0  0
    7.3689    1.8874    2.0243 H   0  0  0  0  0
    4.6156    0.4737    1.4196 H   0  0  0  0  0
    5.9421    0.8777    0.3469 H   0  0  0  0  0
    4.4260    3.5276   -0.8544 H   0  0  0  0  0
    3.5101    2.7125   -2.0864 H   0  0  0  0  0
    5.7795    3.0934   -2.8517 H   0  0  0  0  0
    6.4865    2.2289   -1.5019 H   0  0  0  0  0
    4.8521   -1.0095   -2.7157 H   0  0  0  0  0
    5.9195   -0.4726   -1.4256 H   0  0  0  0  0
    2.9775    0.2299   -1.8987 H   0  0  0  0  0
    3.6126   -0.7048   -0.5686 H   0  0  0  0  0
    6.3904    2.5979   -4.5100 H   0  0  0  0  0
    7.5485    3.8256   -6.0608 H   0  0  0  0  0
    9.7932    1.7559   -9.0806 H   0  0  0  0  0
    8.1244   -0.4413   -5.8080 H   0  0  0  0  0
   11.1083   -2.7621   -9.2078 H   0  0  0  0  0
   12.2841   -4.8391   -8.8421 H   0  0  0  0  0
    9.6658   -5.7236   -5.5032 H   0  0  0  0  0
    8.5189   -3.6046   -5.8717 H   0  0  0  0  0
   13.6477   -6.3622   -8.1852 H   0  0  0  0  0
   13.9936   -7.4826   -6.8863 H   0  0  0  0  0
   13.8692   -5.7469   -6.5440 H   0  0  0  0  0
   10.8519   -7.4701   -5.0357 H   0  0  0  0  0
   12.2008   -6.3792   -4.6749 H   0  0  0  0  0
   12.4959   -8.0565   -5.1647 H   0  0  0  0  0
   11.3172   -8.6585   -9.3440 H   0  0  0  0  0
   11.5449    3.2798   -7.7277 H   0  0  0  0  0
   13.3919    3.5973   -9.3480 H   0  0  0  0  0
   10.8486    5.9990  -11.8231 H   0  0  0  0  0
    8.9507    5.6334  -10.2472 H   0  0  0  0  0
    2.0443    1.7913   -0.5467 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3703202

>  <PubChem CID>
71547630

>  <Formula>
C33H37FN2O7

>  <Molecular Weight>
592.664000

>  <IUPAC Name>
2-[4-[3-(4-fluorophenoxy)-5-[[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]amino]benzoyl]oxyphenyl]-2-methylpropanoic acid

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C33H37FN2O7/c1-21(2)20-33(41)13-15-36(16-14-33)31(40)35-25-17-22(18-28(19-25)42-26-11-7-24(34)8-12-26)29(37)43-27-9-5-23(6-10-27)32(3,4)30(38)39/h5-12,17-19,21,41H,13-16,20H2,1-4H3,(H,35,40)(H,38,39)

>  <InChI Key>
HCNPUNDFLQNIOB-UHFFFAOYSA-N

