
 CHEMBL1085655

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.2374    1.9212    1.2245 C   0  0  0  0  0
   -0.8797    0.9542    0.8285 C   0  0  0  0  0
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    1.8609    0.9624    3.9333 C   0  0  0  0  0
    1.8350    0.2379    5.1284 C   0  0  0  0  0
    1.5012   -1.1072    5.1061 C   0  0  0  0  0
    1.2024   -1.7405    3.9117 C   0  0  0  0  0
    1.2389   -1.0211    2.7147 C   0  0  0  0  0
    1.4640   -1.8049    6.2486 F   0  0  0  0  0
    1.3306   -1.3179   -1.4935 C   0  0  0  0  0
    2.4912   -1.4329   -1.8417 O   0  0  0  0  0
    0.3904   -2.1501   -1.9795 O   0  0  0  0  0
   -1.4823   -0.9698   -0.6272 N   0  0  0  0  0
   -2.8042   -1.0369   -0.2134 C   0  0  0  0  0
   -3.3378   -0.3156    0.6251 O   0  0  0  0  0
   -3.5870   -2.1644   -0.8608 C   0  0  0  0  0
   -3.7030   -3.3711    0.0707 C   0  0  0  0  0
   -2.3913   -4.0985    0.2429 C   0  0  0  0  0
   -1.9606   -5.0339   -0.7101 C   0  0  0  0  0
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    0.1428   -5.3124    0.4753 C   0  0  0  0  0
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    1.8583   -6.7704   -0.4110 C   0  0  0  0  0
    1.0321   -7.1318   -1.4676 C   0  0  0  0  0
   -0.2444   -6.5709   -1.5642 C   0  0  0  0  0
    3.1208   -7.2703   -0.2896 O   0  0  0  0  0
    0.3593    2.6653    0.4251 H   0  0  0  0  0
   -0.0605    2.4803    2.1200 H   0  0  0  0  0
   -1.6921    1.5561    0.4025 H   0  0  0  0  0
   -1.2605    0.4815    1.7421 H   0  0  0  0  0
    2.8060   -0.1740    0.3224 H   0  0  0  0  0
    2.2778    1.2271   -0.6053 H   0  0  0  0  0
    2.3464    1.9634    1.5868 H   0  0  0  0  0
    2.1136    2.0202    3.9702 H   0  0  0  0  0
    2.0670    0.7146    6.0745 H   0  0  0  0  0
    0.9379   -2.7910    3.9250 H   0  0  0  0  0
    0.9927   -1.5554    1.8031 H   0  0  0  0  0
    0.9169   -2.7661   -2.5349 H   0  0  0  0  0
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   -4.5879   -1.7729   -1.0800 H   0  0  0  0  0
   -4.4434   -4.0723   -0.3348 H   0  0  0  0  0
   -4.0865   -3.0649    1.0526 H   0  0  0  0  0
   -2.6111   -5.2781   -1.5479 H   0  0  0  0  0
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    2.0909   -5.6215    1.3794 H   0  0  0  0  0
    1.3598   -7.8416   -2.2202 H   0  0  0  0  0
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    3.3042   -7.8484   -1.0478 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
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 12 43  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
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 18 19  2  0  0  0
 20 21  1  0  0  0
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 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 31  1  0  0  0
 24 25  2  0  0  0
 25 28  1  0  0  0
 25 26  1  0  0  0
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 26 51  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1085655

>  <PubChem CID>
46890299

>  <Formula>
C26H24FNO4

>  <Molecular Weight>
433.479000

>  <IUPAC Name>
5-(4-fluorophenyl)-2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]cyclohexene-1-carboxylic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=C(CC1C2=CC=C(C=C2)F)C(=O)O)NC(=O)CCC3=CC4=C(C=C3)C=C(C=C4)O

>  <Isomeric SMILES>
C1CC(=C(CC1C2=CC=C(C=C2)F)C(=O)O)NC(=O)CCC3=CC4=C(C=C3)C=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C26H24FNO4/c27-21-8-4-17(5-9-21)20-7-11-24(23(15-20)26(31)32)28-25(30)12-2-16-1-3-19-14-22(29)10-6-18(19)13-16/h1,3-6,8-10,13-14,20,29H,2,7,11-12,15H2,(H,28,30)(H,31,32)

>  <InChI Key>
BPGVBGPOFUHPPZ-UHFFFAOYSA-N

