
 CHEMBL3401383

 76 79  0  0  0  0  0  0  0  0999 V2000
    0.2590    1.4043    1.8759 C   0  0  0  0  0
    1.2522    1.3271    0.7232 C   0  0  0  0  0
    2.3926    2.3727    0.7926 C   0  0  0  0  0
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    3.2912    2.2156   -0.4719 C   0  0  0  0  0
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    4.0326    4.6549   -0.4534 C   0  0  0  0  0
    5.1822    5.6292   -0.6628 C   0  0  0  0  0
    5.8740    5.4604   -1.9495 N   0  0  0  0  0
    6.2352    4.0780   -2.2708 C   0  0  0  0  0
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    7.4813    6.2090   -3.4465 O   0  0  0  0  0
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   10.6462   11.5212   -4.2468 C   0  0  0  0  0
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    6.1560   12.3206    1.6607 C   0  0  0  0  0
    5.7514   11.8308    2.9098 C   0  0  0  0  0
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    7.2994    9.9855    2.6862 C   0  0  0  0  0
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    5.8372   10.0140    4.6819 C   0  0  0  0  0
    6.5029    9.1588    5.2528 O   0  0  0  0  0
    4.6161   10.3826    5.1723 N   0  0  0  0  0
    5.4841    2.9021    0.3139 O   0  0  0  0  0
   -0.5897    0.7396    1.6847 H   0  0  0  0  0
   -0.1271    2.4209    1.9988 H   0  0  0  0  0
    0.7124    1.0877    2.8200 H   0  0  0  0  0
    0.6953    1.4778   -0.2104 H   0  0  0  0  0
    1.6666    0.3134    0.6750 H   0  0  0  0  0
    1.9072    3.3560    0.7260 H   0  0  0  0  0
    2.4521    2.5934    2.9493 H   0  0  0  0  0
    3.8919    3.1509    2.1673 H   0  0  0  0  0
    3.1062    0.2211    2.5915 H   0  0  0  0  0
    4.3726    1.1273    3.4218 H   0  0  0  0  0
    4.5529    0.7380    1.7083 H   0  0  0  0  0
    2.6357    2.3108   -1.3487 H   0  0  0  0  0
    3.6849    1.1912   -0.4925 H   0  0  0  0  0
    3.6492    4.8247    0.5581 H   0  0  0  0  0
    3.2228    4.8944   -1.1549 H   0  0  0  0  0
    4.7363    6.6214   -0.5739 H   0  0  0  0  0
    5.9343    5.5369    0.1300 H   0  0  0  0  0
    6.5688    4.0099   -3.3119 H   0  0  0  0  0
    7.0952    3.8124   -1.6425 H   0  0  0  0  0
    4.3176    3.2609   -2.8116 H   0  0  0  0  0
    5.4765    2.0692   -2.2084 H   0  0  0  0  0
    5.8229    7.7784   -1.2773 H   0  0  0  0  0
    6.0322    9.8078   -0.6521 H   0  0  0  0  0
    8.9907   12.3614   -2.3687 H   0  0  0  0  0
    8.4256    8.3680   -3.9218 H   0  0  0  0  0
    9.9460   12.4273   -6.0761 H   0  0  0  0  0
   11.7187   14.1858   -6.0765 H   0  0  0  0  0
   13.3618   12.5516   -2.4704 H   0  0  0  0  0
   11.6111   10.7753   -2.4620 H   0  0  0  0  0
    5.7139   13.2317    1.2654 H   0  0  0  0  0
    5.0196   12.3957    3.4785 H   0  0  0  0  0
    7.7445    9.0691    3.0700 H   0  0  0  0  0
    8.5035    9.9649    0.9127 H   0  0  0  0  0
    3.9381   10.9100    4.6436 H   0  0  0  0  0
    4.2867    9.8704    5.9814 H   0  0  0  0  0
    5.7597    1.9779    0.1823 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3401383

>  <PubChem CID>
89484779

>  <Formula>
C31H36FN3O5

>  <Molecular Weight>
549.643000

>  <IUPAC Name>
N-[3-(4-carbamoylphenoxy)-5-(4-fluorophenoxy)phenyl]-4-(2-ethylbutyl)-4-hydroxypiperidine-1-carboxamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C31H36FN3O5/c1-3-21(4-2)20-31(38)13-15-35(16-14-31)30(37)34-24-17-27(39-25-9-5-22(6-10-25)29(33)36)19-28(18-24)40-26-11-7-23(32)8-12-26/h5-12,17-19,21,38H,3-4,13-16,20H2,1-2H3,(H2,33,36)(H,34,37)

>  <InChI Key>
XWGOCGLJLLJAOE-UHFFFAOYSA-N

