
 CHEMBL3918468

 56 59  0  0  0  0  0  0  0  0999 V2000
    2.1014   -1.3282   -5.1385 C   0  0  0  0  0
    3.3859   -1.1257   -4.6378 C   0  0  0  0  0
    3.5688   -0.7482   -3.3060 C   0  0  0  0  0
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    3.1598   -1.0753   -0.0929 N   0  0  0  0  0
    2.2181   -2.0958    0.3798 C   0  0  0  0  0
    2.3282   -3.4170   -0.3560 C   0  0  0  0  0
    3.3634   -4.3187   -0.0638 C   0  0  0  0  0
    3.4679   -5.5392   -0.7395 C   0  0  0  0  0
    2.5359   -5.8753   -1.7256 C   0  0  0  0  0
    1.4988   -4.9865   -2.0236 C   0  0  0  0  0
    1.3907   -3.7747   -1.3347 C   0  0  0  0  0
    2.6022   -7.1549   -2.4706 C   0  0  0  0  0
    1.9117   -7.4623   -3.4261 O   0  0  0  0  0
    3.5088   -8.0087   -1.9628 O   0  0  0  0  0
    4.4364   -1.0796    0.4752 C   0  0  0  0  0
    4.7509   -1.8008    1.4235 O   0  0  0  0  0
    5.5278   -0.2731   -0.1089 C   0  0  0  0  0
    6.6359   -0.9695   -0.6091 C   0  0  0  0  0
    7.7060   -0.2735   -1.1724 C   0  0  0  0  0
    7.6511    1.1191   -1.2657 C   0  0  0  0  0
    6.5840    1.8171   -0.6931 C   0  0  0  0  0
    5.5295    1.1229   -0.0937 C   0  0  0  0  0
    8.6423    1.8797   -1.8413 O   0  0  0  0  0
    9.2352    1.4285   -2.9979 C   0  0  0  0  0
   10.6024    1.6644   -3.1388 C   0  0  0  0  0
   11.2918    1.2654   -4.2838 C   0  0  0  0  0
   10.6080    0.6257   -5.3169 C   0  0  0  0  0
    9.2348    0.4090   -5.2034 C   0  0  0  0  0
    8.5547    0.8248   -4.0577 C   0  0  0  0  0
    7.2280    0.6334   -4.0107 F   0  0  0  0  0
   11.2839    2.2814   -2.1621 F   0  0  0  0  0
    1.9623   -1.6245   -6.1745 H   0  0  0  0  0
    4.2491   -1.2551   -5.2860 H   0  0  0  0  0
    4.5794   -0.5816   -2.9420 H   0  0  0  0  0
    0.3014   -0.5985   -2.3580 H   0  0  0  0  0
   -0.0053   -1.3003   -4.7017 H   0  0  0  0  0
    1.6976    0.2865   -0.6439 H   0  0  0  0  0
    3.2856    0.8010   -1.0813 H   0  0  0  0  0
    1.1965   -1.7032    0.3076 H   0  0  0  0  0
    2.3833   -2.2799    1.4491 H   0  0  0  0  0
    4.0979   -4.0793    0.7036 H   0  0  0  0  0
    4.2808   -6.2156   -0.4874 H   0  0  0  0  0
    0.7678   -5.2338   -2.7903 H   0  0  0  0  0
    0.5646   -3.1116   -1.5750 H   0  0  0  0  0
    3.4178   -8.8063   -2.5241 H   0  0  0  0  0
    6.6662   -2.0562   -0.5532 H   0  0  0  0  0
    8.5647   -0.8282   -1.5399 H   0  0  0  0  0
    6.5745    2.9039   -0.7170 H   0  0  0  0  0
    4.7202    1.6753    0.3742 H   0  0  0  0  0
   12.3577    1.4596   -4.3607 H   0  0  0  0  0
   11.1398    0.3079   -6.2106 H   0  0  0  0  0
    8.6831   -0.0749   -6.0045 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 19  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
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 11 12  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
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 22 23  1  0  0  0
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 29 30  1  0  0  0
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 32 56  1  0  0  0
 33 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3918468

>  <PubChem CID>
117903457

>  <Formula>
C28H21F2NO4

>  <Molecular Weight>
473.476000

>  <IUPAC Name>
4-[[benzyl-[4-(2,6-difluorophenoxy)benzoyl]amino]methyl]benzoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CN(CC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=C(C=CC=C4F)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN(CC2=CC=C(C=C2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=C(C=CC=C4F)F

>  <InChI Std. ID>
InChI=1S/C28H21F2NO4/c29-24-7-4-8-25(30)26(24)35-23-15-13-21(14-16-23)27(32)31(17-19-5-2-1-3-6-19)18-20-9-11-22(12-10-20)28(33)34/h1-16H,17-18H2,(H,33,34)

>  <InChI Key>
URJZKDCTMMXNDL-UHFFFAOYSA-N

