
 CHEMBL595830

 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.5954   -2.6687   -2.2360 C   0  0  0  0  0
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   -5.1012   -1.8132    2.4427 C   0  0  0  0  0
   -6.1129   -0.7653    1.9638 C   0  0  0  0  0
   -6.7539   -1.2670    0.7909 O   0  0  0  0  0
   -7.6976   -0.4807    0.1866 C   0  0  0  0  0
   -8.5271   -1.1432   -0.7405 C   0  0  0  0  0
   -9.5420   -0.4198   -1.3825 C   0  0  0  0  0
   -9.7051    0.9454   -1.1481 C   0  0  0  0  0
   -8.8522    1.6190   -0.2649 C   0  0  0  0  0
   -7.8506    0.8933    0.4013 C   0  0  0  0  0
   -8.9721    3.1107   -0.0728 C   0  0  0  0  0
   -8.2308    3.8393   -1.0930 N   0  0  0  0  0
   -8.6952    4.2313   -2.3198 C   0  0  0  0  0
   -7.6527    4.8817   -2.9341 C   0  0  0  0  0
   -6.6112    4.8575   -1.9891 C   0  0  0  0  0
   -6.9651    4.2509   -0.8534 N   0  0  0  0  0
   -8.3140   -2.6194   -1.0019 C   0  0  0  0  0
   -9.1026   -3.0855   -2.0992 O   0  0  0  0  0
   -8.8911   -4.4620   -2.3733 C   0  0  0  0  0
   -7.6041   -4.8737   -3.0851 C   0  0  0  0  0
   -7.2573   -6.0246   -3.3088 O   0  0  0  0  0
   -6.8328   -3.8463   -3.4884 O   0  0  0  0  0
    0.2471   -2.6488   -2.9219 H   0  0  0  0  0
   -1.6604   -4.1775   -3.3411 H   0  0  0  0  0
   -3.5799   -4.2204   -1.7907 H   0  0  0  0  0
   -4.7166   -3.3540    0.2304 H   0  0  0  0  0
   -2.8001   -0.3359    2.6272 H   0  0  0  0  0
   -0.8839   -0.3256    1.0998 H   0  0  0  0  0
    0.2409   -1.1683   -0.9521 H   0  0  0  0  0
   -4.7797   -1.5791    3.4640 H   0  0  0  0  0
   -5.5656   -2.8068    2.4753 H   0  0  0  0  0
   -5.5962    0.1800    1.7623 H   0  0  0  0  0
   -6.8674   -0.6173    2.7441 H   0  0  0  0  0
  -10.2033   -0.9163   -2.0892 H   0  0  0  0  0
  -10.4892    1.4788   -1.6787 H   0  0  0  0  0
   -7.1786    1.4357    1.0594 H   0  0  0  0  0
   -8.5918    3.4199    0.9077 H   0  0  0  0  0
  -10.0187    3.4296   -0.1291 H   0  0  0  0  0
   -9.6987    4.0007   -2.6492 H   0  0  0  0  0
   -7.6438    5.3118   -3.9254 H   0  0  0  0  0
   -5.6118    5.2623   -2.0789 H   0  0  0  0  0
   -8.5943   -3.1778   -0.1003 H   0  0  0  0  0
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   -8.9659   -5.0374   -1.4438 H   0  0  0  0  0
   -6.0704   -4.2617   -3.9420 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 15 16  1  0  0  0
 15 26  1  0  0  0
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 18 20  1  0  0  0
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 26 27  1  0  0  0
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 27 28  1  0  0  0
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 29 30  2  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL595830

>  <PubChem CID>
23017109

>  <Formula>
C25H24N2O4

>  <Molecular Weight>
416.477000

>  <IUPAC Name>
2-[[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]methoxy]acetic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CCOC3=C(C=CC(=C3)CN4C=CC=N4)COCC(=O)O

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)CCOC3=C(C=CC(=C3)CN4C=CC=N4)COCC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H24N2O4/c28-25(29)18-30-17-23-9-7-20(16-27-12-3-11-26-27)15-24(23)31-13-10-19-6-8-21-4-1-2-5-22(21)14-19/h1-9,11-12,14-15H,10,13,16-18H2,(H,28,29)

>  <InChI Key>
BHCJZNGDYXVVII-UHFFFAOYSA-N

