
 CHEMBL3890476

 58 60  0  0  0  0  0  0  0  0999 V2000
    4.2129   -1.4684    2.4536 C   0  0  0  0  0
    4.0310   -0.7372    1.1215 C   0  0  0  0  0
    2.5632   -0.8319    0.6907 C   0  0  0  0  0
    4.5233    0.7222    1.2470 C   0  0  0  0  0
    4.4057    1.5001   -0.0633 C   0  0  0  0  0
    4.8007    2.9131    0.0060 N   0  0  0  0  0
    3.7943    3.8576    0.5123 C   0  0  0  0  0
    3.9399    4.1841    1.9869 C   0  0  0  0  0
    4.8925    5.1192    2.4211 C   0  0  0  0  0
    5.0223    5.4393    3.7764 C   0  0  0  0  0
    4.2020    4.8196    4.7227 C   0  0  0  0  0
    3.2527    3.8815    4.3038 C   0  0  0  0  0
    3.1149    3.5774    2.9454 C   0  0  0  0  0
    4.2997    5.1267    6.1693 C   0  0  0  0  0
    3.7468    4.5173    7.0665 O   0  0  0  0  0
    5.0565    6.2089    6.4235 O   0  0  0  0  0
    6.0136    3.4624   -0.4242 C   0  0  0  0  0
    6.1981    4.6795   -0.5039 O   0  0  0  0  0
    7.1948    2.6203   -0.7294 C   0  0  0  0  0
    8.3852    2.9466   -0.0646 C   0  0  0  0  0
    9.5614    2.2425   -0.3265 C   0  0  0  0  0
    9.5430    1.1759   -1.2265 C   0  0  0  0  0
    8.3782    0.8989   -1.9480 C   0  0  0  0  0
    7.2116    1.6369   -1.7214 C   0  0  0  0  0
   10.6423    0.4007   -1.5206 O   0  0  0  0  0
   11.5447    0.1156   -0.5204 C   0  0  0  0  0
   12.8926    0.1143   -0.8895 C   0  0  0  0  0
   13.8798   -0.1779    0.0558 C   0  0  0  0  0
   13.5234   -0.4759    1.3719 C   0  0  0  0  0
   12.1781   -0.5071    1.7369 C   0  0  0  0  0
   11.1959   -0.2328    0.7874 C   0  0  0  0  0
    9.9116   -0.3159    1.1641 F   0  0  0  0  0
    5.2609   -1.4518    2.7687 H   0  0  0  0  0
    3.9071   -2.5166    2.3659 H   0  0  0  0  0
    3.6105   -1.0075    3.2445 H   0  0  0  0  0
    4.6415   -1.2506    0.3679 H   0  0  0  0  0
    1.9178   -0.2353    1.3444 H   0  0  0  0  0
    2.2113   -1.8687    0.7233 H   0  0  0  0  0
    2.4244   -0.4835   -0.3373 H   0  0  0  0  0
    5.5702    0.7290    1.5753 H   0  0  0  0  0
    3.9507    1.2150    2.0350 H   0  0  0  0  0
    3.3745    1.4885   -0.4316 H   0  0  0  0  0
    4.9846    0.9783   -0.8206 H   0  0  0  0  0
    2.7927    3.4568    0.3145 H   0  0  0  0  0
    3.8476    4.7938   -0.0578 H   0  0  0  0  0
    5.5381    5.6182    1.6997 H   0  0  0  0  0
    5.7669    6.1720    4.0783 H   0  0  0  0  0
    2.6114    3.3898    5.0325 H   0  0  0  0  0
    2.3582    2.8563    2.6434 H   0  0  0  0  0
    4.9987    6.3125    7.3958 H   0  0  0  0  0
    8.4009    3.7686    0.6490 H   0  0  0  0  0
   10.4745    2.5331    0.1838 H   0  0  0  0  0
    8.3827    0.1103   -2.6963 H   0  0  0  0  0
    6.3379    1.4479   -2.3367 H   0  0  0  0  0
   13.1756    0.3442   -1.9137 H   0  0  0  0  0
   14.9279   -0.1739   -0.2352 H   0  0  0  0  0
   14.2922   -0.6948    2.1091 H   0  0  0  0  0
   11.8847   -0.7499    2.7533 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6 17  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 48  1  0  0  0
 13 49  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 50  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
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 25 26  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3890476

>  <PubChem CID>
117903251

>  <Formula>
C26H26FNO4

>  <Molecular Weight>
435.495000

>  <IUPAC Name>
4-[[[4-(2-fluorophenoxy)benzoyl]-(3-methylbutyl)amino]methyl]benzoic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CCN(CC1=CC=C(C=C1)C(=O)O)C(=O)C2=CC=C(C=C2)OC3=CC=CC=C3F

>  <Isomeric SMILES>
CC(C)CCN(CC1=CC=C(C=C1)C(=O)O)C(=O)C2=CC=C(C=C2)OC3=CC=CC=C3F

>  <InChI Std. ID>
InChI=1S/C26H26FNO4/c1-18(2)15-16-28(17-19-7-9-21(10-8-19)26(30)31)25(29)20-11-13-22(14-12-20)32-24-6-4-3-5-23(24)27/h3-14,18H,15-17H2,1-2H3,(H,30,31)

>  <InChI Key>
XGFDCDKWZWQHSI-UHFFFAOYSA-N

