
 CHEMBL3401388

 71 74  0  0  0  0  0  0  0  0999 V2000
    3.4511    2.0984    4.9473 C   0  0  0  0  0
    3.6776    2.2643    3.4504 C   0  0  0  0  0
    4.5953    1.2073    2.7993 C   0  0  0  0  0
    4.2370   -0.2409    3.2175 C   0  0  0  0  0
    2.8687   -0.7250    2.7560 C   0  0  0  0  0
    4.6394    1.3144    1.2450 C   0  0  0  0  0
    5.2994    2.5693    0.6146 C   0  0  0  0  0
    4.4542    3.8498    0.8186 C   0  0  0  0  0
    4.3624    4.7131   -0.4354 C   0  0  0  0  0
    5.6741    4.8024   -1.0607 N   0  0  0  0  0
    6.1869    3.5353   -1.5806 C   0  0  0  0  0
    5.5513    2.3195   -0.8912 C   0  0  0  0  0
    6.3997    5.9620   -1.3321 C   0  0  0  0  0
    7.3968    5.9240   -2.0498 O   0  0  0  0  0
    5.9223    7.0960   -0.7163 N   0  0  0  0  0
    6.3735    8.4240   -0.8469 C   0  0  0  0  0
    5.7028    9.3947   -0.0836 C   0  0  0  0  0
    6.0884   10.7351   -0.1364 C   0  0  0  0  0
    7.1116   11.1274   -0.9965 C   0  0  0  0  0
    7.7961   10.1691   -1.7475 C   0  0  0  0  0
    7.4161    8.8245   -1.6841 C   0  0  0  0  0
    8.8125   10.4733   -2.6295 O   0  0  0  0  0
    9.6263   11.5432   -2.3393 C   0  0  0  0  0
   10.2607   11.6907   -1.1089 C   0  0  0  0  0
   11.0589   12.8053   -0.9271 C   0  0  0  0  0
   11.2751   13.7379   -1.8807 N   0  0  0  0  0
   10.6766   13.5399   -3.0761 C   0  0  0  0  0
    9.8539   12.4638   -3.3549 C   0  0  0  0  0
    5.4529   11.7534    0.5337 O   0  0  0  0  0
    4.9898   11.5736    1.8163 C   0  0  0  0  0
    3.9098   12.3890    2.1756 C   0  0  0  0  0
    3.3772   12.3266    3.4634 C   0  0  0  0  0
    3.9314   11.4498    4.3873 C   0  0  0  0  0
    5.0203   10.6513    4.0528 C   0  0  0  0  0
    5.5660   10.7263    2.7682 C   0  0  0  0  0
    3.4172   11.3810    5.6220 F   0  0  0  0  0
    6.5713    2.7404    1.2524 O   0  0  0  0  0
    2.9356    2.9795    5.3445 H   0  0  0  0  0
    4.3999    1.9927    5.4817 H   0  0  0  0  0
    2.8229    1.2300    5.1656 H   0  0  0  0  0
    4.1309    3.2508    3.3204 H   0  0  0  0  0
    2.7045    2.2869    2.9467 H   0  0  0  0  0
    5.6106    1.3843    3.1790 H   0  0  0  0  0
    4.2999   -0.3374    4.3075 H   0  0  0  0  0
    4.9980   -0.9257    2.8221 H   0  0  0  0  0
    2.0710   -0.0360    3.0465 H   0  0  0  0  0
    2.6481   -1.6991    3.2045 H   0  0  0  0  0
    2.8391   -0.8511    1.6696 H   0  0  0  0  0
    3.6267    1.2052    0.8366 H   0  0  0  0  0
    5.2074    0.4413    0.8925 H   0  0  0  0  0
    4.8929    4.4567    1.6208 H   0  0  0  0  0
    3.4262    3.6072    1.1048 H   0  0  0  0  0
    3.6778    4.2634   -1.1653 H   0  0  0  0  0
    3.9267    5.6833   -0.1914 H   0  0  0  0  0
    5.9853    3.5039   -2.6579 H   0  0  0  0  0
    7.2755    3.5134   -1.4528 H   0  0  0  0  0
    4.5986    2.0823   -1.3836 H   0  0  0  0  0
    6.2091    1.4551   -1.0433 H   0  0  0  0  0
    5.2449    6.9527    0.0119 H   0  0  0  0  0
    4.8587    9.1072    0.5381 H   0  0  0  0  0
    7.3573   12.1821   -1.0766 H   0  0  0  0  0
    7.9531    8.1119   -2.3037 H   0  0  0  0  0
   10.1346   10.9673   -0.3126 H   0  0  0  0  0
   11.5628   12.9846    0.0183 H   0  0  0  0  0
   10.8838   14.2958   -3.8280 H   0  0  0  0  0
    9.3969   12.3487   -4.3304 H   0  0  0  0  0
    3.4887   13.0807    1.4498 H   0  0  0  0  0
    2.5426   12.9580    3.7505 H   0  0  0  0  0
    5.4447    9.9864    4.7986 H   0  0  0  0  0
    6.4412   10.1274    2.5336 H   0  0  0  0  0
    6.9967    3.5340    0.8806 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  6 50  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 12 57  1  0  0  0
 12 58  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 59  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 18 19  2  0  0  0
 18 29  1  0  0  0
 19 20  1  0  0  0
 19 61  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 62  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 25 26  2  0  0  0
 25 64  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 65  1  0  0  0
 28 66  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 32 33  2  0  0  0
 32 68  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 69  1  0  0  0
 35 70  1  0  0  0
 37 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3401388

>  <PubChem CID>
118728432

>  <Formula>
C29H34FN3O4

>  <Molecular Weight>
507.606000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C29H34FN3O4/c1-3-21(4-2)20-29(35)11-15-33(16-12-29)28(34)32-23-17-26(36-24-7-5-22(30)6-8-24)19-27(18-23)37-25-9-13-31-14-10-25/h5-10,13-14,17-19,21,35H,3-4,11-12,15-16,20H2,1-2H3,(H,32,34)

>  <InChI Key>
BGDQNJZBOQYYEC-UHFFFAOYSA-N

